#?#     help text
#entry  predefined data item (delete # or choose); or leave as a table header
#:      SECTION TITLES
#xl     item is resolved in a CIFMANAGER run, wether or not it is set to "?"
#?#===========================================================================
#?# numerical fields: enter a number, use a decimal point(!) when required
#
#?# character fields: enter 'text' on the same line as the data_name or on the
#?# following line (1 space required); or enclose text in ;; (many lines),
#?# or enter a character string without intervening spaces (no '' or ;;).
#?# Non-standard items are of type _kl_*.
#?# Switch a column marker on!! Lines must be not longer than 80 characters!
#?#===========================================================================

#:----------------------------------------------------------------------------
#:------------------------------CRYSTAL SOURCE--------------------------------
#:----------------------------------------------------------------------------
data_b92

_publ_author_name                  'Benner, K.' #?# CrystalOwner, style 'Horn, G
_audit_update_record               ? #?# further dates

_chemical_name_common              'Li[Si(AnErytH-2)2(OH)] . H2O' #?# use for pr
_chemical_compound_source
;0.44 g (2.9 mmol) Si(OMe)4 were added to a solution of 0.96 g (9.2 mmol)
 anhydroerythritol and 0.30 g (7.2 mmol) lithium hydroxide in 5 ml water
 in an ice bath. The solution was concentrated. Crystals formed within
 three weeks.
;
#?# prior to measurement: reference to lab book entry or so.
#?# - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - -
#?# style: 0.93 g bismuth(III)-nitrate pentahydrate, (1.9 mmol) 1.12 g
#?# methyl-\a-D-mannopyranoside (5.8 mmol) and 0.47 g NaOH (11.7 mmol)
#?# were stirred in 8 ml water at 4 \%C. After addition of ethanol and ether
#?# crystals of (I) formed within two weeks.

_exptl_crystal_description        needle #?# e.g.: needle, platelet; prismatic
_exptl_crystal_colour             colourless
#white, black, blue, violet, red, pink, yellow, gold, silver
#bronze, grey, orange, green, colourless, brown, purple
_exptl_crystal_size_max           0.74 #?# in millimeters
_exptl_crystal_size_mid           0.16 #?# in millimeters
_exptl_crystal_size_min           0.08 #?# in millimeters
_exptl_crystal_density_method     none
_exptl_crystal_density_meas       ?
_exptl_special_details            ?
#?# all that happened prior to measurement (crystal embedded in mother liquor)

#:----------------------------------------------------------------------------
#:---------------------------DATA COLLECTION----------------------------------
#:----------------------------------------------------------------------------
_audit_author_name                ? #?# X-ray operator
_audit_creation_date              8-Oct-1997 #?# style: 18-Aug-1998

_diffrn_ambient_temperature       200(3) #?# in K
_diffr_source_type                'Spellman DF4 Series'
_diffr_source_power               2.00
_diffr_source_voltage             50
_diffr_source_current             40
_diffrn_radiation_wavelength      0.71073
_diffrn_radiation_type            MoK\a
_diffrn_radiation_source          'fine-focus sealed tube'
_diffrn_radiation_monochromator   graphite
_diffrn_radiation_collimation     '0.8 mm collimator'
_diffrn_measurement_device        'image-plate area detector'
_diffrn_measurement_device_type   'Stoe IPDS'
_diffrn_measurement_method        'area detection'
_diffrn_detector_area_resol_mean  ?
_kl_diffrn_detector_area_phi_start   1
_kl_diffrn_detector_area_phi_end     180
_kl_diffrn_detector_area_phi_incr    1.0
_kl_diffrn_detector_area_expos_time  4_min
_kl_diffrn_detector_area_plate_dist  60_mm
_kl_diffrn_detector_area_eff_mos_spread 0.010
_kl_diffrn_detector_area_profile_funct  dynamic
_kl_diffrn_detector_area_profile_min 11 #?# pixels
_kl_diffrn_detector_area_profile_max 27 #?# pixels
_diffrn_special_details
 'no crystal decay in terms of mean intensity per image'
# 'no? crystal decay in terms of mean intensity per image'
#?# Source instability, crystal motion, degradation, formation of ice

_diffrn_orient_matrix_UB_11       ?
_diffrn_orient_matrix_UB_12       ?
_diffrn_orient_matrix_UB_13       ?
_diffrn_orient_matrix_UB_21       ?
_diffrn_orient_matrix_UB_22       ?
_diffrn_orient_matrix_UB_23       ?
_diffrn_orient_matrix_UB_31       ?
_diffrn_orient_matrix_UB_32       ?
_diffrn_orient_matrix_UB_33       ?
_diffrn_orient_matrix_type
;first index: i in a~i~^*^, second: diffractometer xyz
 e.g. UB_21,UB_22,UB_23 are the xyz components of b^*^
;

_cell_length_a                    5.5453(10)
_cell_length_b                    18.635(3)
_cell_length_c                    10.8478(19)
_cell_angle_alpha                 90.00
_cell_angle_beta                  90.07(2)
_cell_angle_gamma                 90.00
_cell_volume                      1121.0(3)
_cell_measurement_temperature     200(3) #?# in K
_cell_measurement_reflns_used     4938
_cell_measurement_theta_min       2.95
_cell_measurement_theta_max       27.8
_cell_special_details             ?
#?# supposed (pseudo-)symmetries,subcells,deviation from standard setting

loop_
 _exptl_crystal_face_index_h
 _exptl_crystal_face_index_k
 _exptl_crystal_face_index_l
 _exptl_crystal_face_perp_dist
? ? ? ?
#?# same style as for the absorption correction routine, e.g.:
#?# -1  0 -1 .0424

#:----------------------------------------------------------------------------
#:---------------------------ABSORPTION CORRECTION----------------------------
#:----------------------------------------------------------------------------
_exptl_absorpt_coefficient_mu     0.240
_exptl_absorpt_correction_type    numerical
#numerical (using crystal faces), refdelf (using DIFABS)
_exptl_absorpt_correction_T_min   0.8422
_exptl_absorpt_correction_T_max   0.9810
_exptl_absorpt_process_details    'XRed, rev. 1.06, Stoe (Darmstadt, Germany)'

#:----------------------------------------------------------------------------
#:------------------------REFLECTION DATA ANALYSIS----------------------------
#:----------------------------------------------------------------------------
_diffrn_reflns_number             9101 #xl
_diffrn_reflns_av_R_equivalents   0.0359 #xl
_diffrn_reflns_av_sigmaI/netI     0.0370 #xl
_diffrn_reflns_limit_h_min        -7 #xl
_diffrn_reflns_limit_h_max        7 #xl
_diffrn_reflns_limit_k_min        -24 #xl
_diffrn_reflns_limit_k_max        24 #xl
_diffrn_reflns_limit_l_min        -14 #xl
_diffrn_reflns_limit_l_max        14 #xl
_diffrn_reflns_theta_min          2.17 #xl
_diffrn_reflns_theta_max          28.02 #xl
_diffrn_measured_fraction_theta_max    0.932 #xl
_diffrn_reflns_theta_full              28.02 #xl
_diffrn_measured_fraction_theta_full   0.932 #xl

#:----------------------------------------------------------------------------
#:---------------------STRUCTURE SOLUTION AND REFINEMENT----------------------
#:----------------------------------------------------------------------------
_symmetry_cell_setting            monoclinic
#triclinic, monoclinic, orthorhombic, tetragonal
#rhombohedral, trigonal, hexagonal, cubic
_symmetry_space_group_name_H-M    'P 21/c' #?# style: 'P 21/c' 'R -3 m'
_symmetry_Int_Tables_number       14

loop_
 _symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -y-1/2, z-1/2'

loop_
 _atom_type_symbol
 _atom_type_description
 _atom_type_scat_dispersion_real
 _atom_type_scat_dispersion_imag
 _atom_type_scat_source
'C'  'C'   0.0033   0.0016
'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
'H'  'H'   0.0000   0.0000
'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
'Li'  'Li'  -0.0003   0.0001
'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
'O'  'O'   0.0106   0.0060
'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
'Si'  'Si'   0.0817   0.0704
'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_reflns_number_total              2536 #xl
_reflns_number_gt                 1979 #xl
_reflns_threshold_expression      >2sigma(I) #xl
_reflns_special_details           ?
#?# "A description of reflection data not covered by the other data
#?# names. It should include details of the Friedel pairs."

_refine_ls_structure_factor_coef  Fsqd #xl
_refine_ls_matrix_type            full #xl
_refine_ls_weighting_scheme       calc #xl
_refine_ls_weighting_details
 'calc w=1/[σ²(Fo²)+(0.0580P)²+0.0000P] where P=(Fo²+2Fc²)/3' #xl
_atom_sites_solution_primary      direct
_atom_sites_solution_secondary    difmap
_atom_sites_solution_hydrogens    geom
_refine_ls_hydrogen_treatment     mixed #?# mixed --> _refine_special_details
#none, undef, noref, refall, refxyz, refU, constr, mixed
_refine_ls_extinction_method      none #xl
_refine_ls_extinction_coef        ? #xl
_refine_ls_abs_structure_details  ? #xl
_refine_ls_abs_structure_Flack    ? #xl
_refine_ls_number_reflns          2536 #xl
_refine_ls_number_parameters      174 #xl
_refine_ls_number_restraints      0 #xl
_refine_ls_R_factor_all           0.0500 #xl
_refine_ls_R_factor_gt            0.0352 #xl
_refine_ls_wR_factor_ref          0.0879 #xl
_refine_ls_wR_factor_gt           0.0827 #xl
_refine_ls_goodness_of_fit_ref    0.943 #xl
_refine_ls_restrained_S_all       0.943 #xl
_refine_ls_shift/su_max           0.000 #xl
_refine_ls_shift/su_mean          0.000 #xl
_refine_diff_density_max    0.418 #xl
_refine_diff_density_min   -0.240 #xl
_refine_diff_density_rms    0.066 #xl

_refine_special_details
;the symmetry of the structure is close to Pbcm = P 2/b 21/c 21/m (no 57).
 However, deviation from the higher symmetry is significant. The lost point
 symmetry elements 2 and m cause twin formation, which is dealt with in the
 sense of an axis twin along [100]. The volume of the twin component refined
 to 0.431.

 details of H atom refinement:
 1 common U for all H atoms
 C-bonded H: constr
 O-bonded H: refxyz
;
#?# describe twinnung here, e.g.: twin axis: [100],
#?# volume fraction of the twin component from refinement: 0.4767
#?#
# details of H atom refinement:
# 1 common U for all H atoms
# riding with U(H)=1.2*U(C) for CH2 and CH, 1.5*U(C) for CH3
# C-bonded H: constr
# N-bonded H: constr
# O-bonded H: O-H fixed to 0.83 \%A, H...H fixed to 1.31 \%A
# O-bonded H: 1 common O-H, which refined to ? \%A,
#            H...H fixed to the 1.57fold of O-H (forcing H-O-H to 105\%)
#?# exhaustive(!) comments on disorder here

#:----------------------------------------------------------------------------
#:-----------------------------REFERENCES-------------------------------------
#:----------------------------------------------------------------------------
_computing_data_collection        'Stoe IPDS software (Darmstadt, Germany)'
_computing_cell_refinement        'Stoe IPDS software (Darmstadt, Germany)'
_computing_data_reduction         'Stoe IPDS software (Darmstadt, Germany)'
_computing_structure_solution
 'SHELXS-97 (G. M. Sheldrick. University of Göttingen, Germany, 1997)'
# 'SHELXS-97 (G. M. Sheldrick. University of G\"ottingen, Germany, 1997)'
# 'SHELXD   (G. M. Sheldrick. University of G\"ottingen, Germany, unpublished)'
# 'SIR97 (Cascarano et al.,Acta Crystallogr., Sect A, 1996, C79)'
# 'SnB      to be completed'
# 'DIRDIF   to be completed'
# 'CRUNCH   to be completed'

_computing_structure_refinement
 'SHELXL-97 (G. M. Sheldrick. University of Göttingen, 97-2 version)'

_computing_molecular_graphics
;ORTEP (M. N. Burnett, C. K. Johnson, ORTEP-III: Oak Ridge Thermal Ellipsoid
 Plot Program for Crystal Structure Illustrations, Oak Ridge National
 Laboratory Report ORNL-6895, 1996). Windows version (L. J. Farrugia, Univ.
 Glasgow) used --- SCHAKAL (E. Keller, University of  Freiburg (Breisgau),
 Germany, 1995).
;

_computing_publication_material
;PLATON (A. L. Spek, Acta Crystallogr, Sect. A, 1990, 46, C34, 1995 version).
--- T.B.Cohen, Pure Appl. Chem. 1996,68,2339-2359 (atomic masses).
;

#:----------------------------------------------------------------------------
#:---------------------TABLES AND GEOMETRICAL DATA----------------------------
#:----------------------------------------------------------------------------
loop_
 _atom_site_label
 _atom_site_type_symbol
 _atom_site_fract_x
 _atom_site_fract_y
 _atom_site_fract_z
 _atom_site_U_iso_or_equiv
 _atom_site_adp_type
 _atom_site_occupancy
 _atom_site_symetry_multiplicity
 _atom_site_calc_flag
 _atom_site_refinement_flags
 _atom_site_disorder_assembly
 _atom_site_disorder_group
Li Li 0.1758(6) 0.2501(3) 0.4895(3) 0.0212(7) Uani 1 1 d . . .
Si Si 0.36527(10) 0.26306(2) 0.73920(5) 0.01277(12) Uani 1 1 d . . .
O8 O 0.6614(2) 0.26892(7) 0.73900(18) 0.0250(3) Uani 1 1 d . . .
H88 H 0.709(5) 0.3042(16) 0.741(3) 0.045(2) Uiso 1 1 d . . .
C11 C -0.0037(7) 0.42260(14) 0.6369(2) 0.0284(6) Uani 1 1 d . . .
H111 H 0.0052 0.4748 0.6208 0.045(2) Uiso 1 1 calc R . .
H112 H -0.0693 0.3985 0.5628 0.045(2) Uiso 1 1 calc R . .
C21 C 0.2428(5) 0.39321(13) 0.6685(2) 0.0194(6) Uani 1 1 d . . .
H21 H 0.3740 0.4243 0.6346 0.045(2) Uiso 1 1 calc R . .
C31 C 0.2442(5) 0.39310(13) 0.8106(2) 0.0187(6) Uani 1 1 d . . .
H31 H 0.3762 0.4242 0.8437 0.045(2) Uiso 1 1 calc R . .
C41 C 0.0013(8) 0.42247(15) 0.8434(2) 0.0298(7) Uani 1 1 d . . .
H411 H -0.0622 0.3985 0.9180 0.045(2) Uiso 1 1 calc R . .
H412 H 0.0114 0.4747 0.8594 0.045(2) Uiso 1 1 calc R . .
O11 O -0.1504(3) 0.40860(7) 0.7405(2) 0.0299(3) Uani 1 1 d . . .
O21 O 0.2685(4) 0.32219(9) 0.62981(13) 0.0209(5) Uani 1 1 d . . .
O31 O 0.2720(4) 0.32209(9) 0.84910(13) 0.0218(5) Uani 1 1 d . . .
C12 C 0.4940(9) 0.08242(16) 0.6369(2) 0.0396(8) Uani 1 1 d . . .
H121 H 0.4389 0.0334 0.6159 0.045(2) Uiso 1 1 calc R . .
H122 H 0.5827 0.1023 0.5655 0.045(2) Uiso 1 1 calc R . .
C22 C 0.2825(6) 0.12927(14) 0.6681(2) 0.0261(7) Uani 1 1 d . . .
H22 H 0.1300 0.1084 0.6342 0.045(2) Uiso 1 1 calc R . .
C32 C 0.2788(5) 0.12862(13) 0.8089(2) 0.0208(6) Uani 1 1 d . . .
H32 H 0.1240 0.1081 0.8404 0.045(2) Uiso 1 1 calc R . .
C42 C 0.4891(9) 0.08179(16) 0.8440(2) 0.0393(8) Uani 1 1 d . . .
H421 H 0.5734 0.1017 0.9169 0.045(2) Uiso 1 1 calc R . .
H422 H 0.4335 0.0326 0.8637 0.045(2) Uiso 1 1 calc R . .
O12 O 0.6430(3) 0.08085(9) 0.7416(2) 0.0476(5) Uani 1 1 d . . .
O22 O 0.3099(4) 0.19975(9) 0.62964(13) 0.0208(4) Uani 1 1 d . . .
O32 O 0.3082(4) 0.19968(9) 0.84841(13) 0.0207(4) Uani 1 1 d . . .
O91 O -0.1624(3) 0.2503(2) 0.4892(2) 0.0560(6) Uani 1 1 d . . .
H911 H -0.220(8) 0.252(2) 0.430(3) 0.045(2) Uiso 1 1 d . . .
H912 H -0.251(8) 0.250(2) 0.544(4) 0.045(2) Uiso 1 1 d . . .


loop_
 _geom_bond_atom_site_label_1
 _geom_bond_atom_site_label_2
 _geom_bond_distance
 _geom_bond_site_symmetry_2
 _geom_bond_publ_flag
Li O91 1.876(4) . ?
Li O22 1.935(4) . ?
Li O32 1.939(4) 4_565 ?
Li O21 2.094(5) . ?
Li O31 2.101(5) 4_565 ?
Si O8 1.6457(15) . ?
Si O22 1.7023(16) . ?
Si O32 1.7028(17) . ?
Si O31 1.7029(17) . ?
Si O21 1.7054(16) . ?
O8 H88 0.71(3) . ?
C11 O11 1.412(4) . ?
C11 C21 1.511(5) . ?
C21 O21 1.396(3) . ?
C21 C31 1.542(3) . ?
C31 O31 1.396(3) . ?
C31 C41 1.497(5) . ?
C41 O11 1.420(4) . ?
O31 Li 2.101(5) 4_566 ?
C12 O12 1.404(4) . ?
C12 C22 1.501(5) . ?
C22 O22 1.386(3) . ?
C22 C32 1.528(3) . ?
C32 O32 1.401(3) . ?
C32 C42 1.505(4) . ?
C42 O12 1.402(4) . ?
O32 Li 1.939(4) 4_566 ?
O91 H911 0.72(4) . ?
O91 H912 0.77(4) . ?

loop_
 _geom_angle_atom_site_label_1
 _geom_angle_atom_site_label_2
 _geom_angle_atom_site_label_3
 _geom_angle
 _geom_angle_site_symmetry_1
 _geom_angle_site_symmetry_3
 _geom_angle_publ_flag
O91 Li O22 112.7(3) . . ?
O91 Li O32 112.2(3) . 4_565 ?
O22 Li O32 135.14(19) . 4_565 ?
O91 Li O21 104.1(2) . . ?
O22 Li O21 69.26(13) . . ?
O32 Li O21 99.9(2) 4_565 . ?
O91 Li O31 104.8(2) . 4_565 ?
O22 Li O31 99.3(2) . 4_565 ?
O32 Li O31 68.92(14) 4_565 4_565 ?
O21 Li O31 151.08(19) . 4_565 ?
O8 Si O22 102.95(10) . . ?
O8 Si O32 103.48(10) . . ?
O22 Si O32 88.37(6) . . ?
O8 Si O31 105.18(10) . . ?
O22 Si O31 151.86(11) . . ?
O32 Si O31 84.50(8) . . ?
O8 Si O21 105.62(10) . . ?
O22 Si O21 84.58(8) . . ?
O32 Si O21 150.89(11) . . ?
O31 Si O21 88.53(6) . . ?
Si O8 H88 116(2) . . ?
O11 C11 C21 105.93(19) . . ?
H111 C11 H112 108.7 . . ?
O21 C21 C11 111.6(2) . . ?
O21 C21 C31 107.4(2) . . ?
C11 C21 C31 103.3(3) . . ?
O31 C31 C41 112.0(2) . . ?
O31 C31 C21 107.5(2) . . ?
C41 C31 C21 103.5(3) . . ?
O11 C41 C31 106.18(19) . . ?
C11 O11 C41 104.53(16) . . ?
C21 O21 Si 115.83(14) . . ?
C21 O21 Li 143.29(19) . . ?
Si O21 Li 99.69(15) . . ?
C31 O31 Si 115.87(14) . . ?
C31 O31 Li 142.7(2) . 4_566 ?
Si O31 Li 99.87(15) . 4_566 ?
O12 C12 C22 106.8(2) . . ?
O22 C22 C12 113.4(3) . . ?
O22 C22 C32 108.1(2) . . ?
C12 C22 C32 103.4(3) . . ?
O32 C32 C42 112.4(2) . . ?
O32 C32 C22 107.2(2) . . ?
C42 C32 C22 104.2(3) . . ?
O12 C42 C32 106.2(2) . . ?
C42 O12 C12 106.38(19) . . ?
C22 O22 Si 117.79(13) . . ?
C22 O22 Li 130.8(2) . . ?
Si O22 Li 106.35(17) . . ?
C32 O32 Si 117.68(14) . . ?
C32 O32 Li 130.8(2) . 4_566 ?
Si O32 Li 106.56(17) . 4_566 ?
Li O91 H911 117(3) . . ?
Li O91 H912 129(3) . . ?
H911 O91 H912 114(4) . . ?

loop_
 _geom_torsion_atom_site_label_1
 _geom_torsion_atom_site_label_2
 _geom_torsion_atom_site_label_3
 _geom_torsion_atom_site_label_4
 _geom_torsion
 _geom_torsion_site_symmetry_1
 _geom_torsion_site_symmetry_2
 _geom_torsion_site_symmetry_3
 _geom_torsion_site_symmetry_4
 _geom_torsion_publ_flag
O21 C21 C31 O31 0.3(4) . . . . ?
O22 C22 C32 O32 -0.9(4) . . . . ?

loop_
 _geom_contact_atom_site_label_1
 _geom_contact_atom_site_label_2
 _geom_contact_distance
 _geom_contact_site_symmetry_1
 _geom_contact_site_symmetry_2
 _geom_contact_publ_flag
? ? ? ? ? ?
#?# use this item for nonbonding or very weakly bonding contacts, e.g.:
#?# Sb1 N13 3.906(13) . . ?
#?# Mn  Mn  3.253(2) . 2 ?

loop_
 _geom_hbond_atom_site_label_D
 _geom_hbond_atom_site_label_H
 _geom_hbond_atom_site_label_A
 _geom_hbond_distance_DH
 _geom_hbond_distance_HA
 _geom_hbond_distance_DA
 _geom_hbond_angle_DHA
 _geom_hbond_site_symmetry_A
 _geom_hbond_publ_flag
O8  H8   O11 0.71(3) 2.10(3) 2.805(2) 178(4) 1_655 ?
O91 H911 O8  0.72(4) 2.21(4) 2.906(3) 164(4) 4_465 ?
O91 H912 O8  0.77(4) 2.20(4) 2.902(3) 152(4) 1_455 ?
#?# Do not(!) delete the #s to obtain a table header:
#
#D  H    A     D - H   H...A    D...A    D - H...A symm(A) publ_flag
#
#?# style:
#?# N2  H721 O93   .72(4)  2.28(4)  2.868(4)  139(4)   .       ?
#?# N2  H722 O1    .92(3)  2.44(3)  3.343(4)  171(3)   2_657   ?
#?#
#?# (1) This table may be copied from SHELXL97 (command HTAB D A_$n)
#?#     and rearranged (_geom_hbond_publ_flag missing); or
#?#
#?# (2) it may be copied from PLATON and rearranged; CAUTION! Check
#?#     symmetry operation numbers! They must(!) be identical from PLATON
#?#     and ACTA! "calc intra nomove" must(!) be used in PLATON runs!
#?#     Even then discrepancies may(!) occur!

_geom_special_details
;Puckering parameters (Å, °) according to
 D. Cremer, J. A. Pople, J. Am. Chem. Soc. 1975, 97, 1354--1358

 O11-C11-C21-C31-C41     Q2 = 0.368(3), φ2 = 179.8(5)
 O12-C12-C22-C32-C42     Q2 = 0.323(3), φ2 = 180.5(6)
;
#;Puckering parameters (\%A, \%) according to
# D. Cremer, J. A. Pople, J. Am. Chem. Soc. 1975, 97, 1354--1358
#?#
#?# style:
#?#
#?# Sb1 O2 C2 C3 O3          Q2 = 0.217(15) \f2 = 134(4)
#?# O52 C12 C22 C32 C42 C52  Q  = 0.577(5)  \q =  3.2(6)  \f = 271(9)
#?#
#?# or as a table:
#?#
#?#      O5n - C1n - C2n - C3n - C4n - C5n
#?#      ------------------------------
#?#       n   Q       theta    phi
#?#      ------------------------------
#?#       11 .574(11)  6.3(11) 112(10)
#?#       21 .557(10)  2.1(11)  86(22)
#?#       31 .540(10)  6.2(11)  92(10)
#?#       41 .571(10)  2.2(10) 221(34)
#?#       51 .555(10) 10.6(10)   35(6)
#?#       61 .571(10)  5.1(10)  13(13)
#?#      ------------------------------
#?#
#?# least-squares planes be entered here, too

#:----------------------------------------------------------------------------
#:--------------------------ARCHIVING AND CHECKING----------------------------
#:----------------------------------------------------------------------------
_audit_block_code                 SiLi_AnEryt_b92_benner
#?# style: 'Element1_El2_Ligand1_Lig2_Anion_MeasurementCode_CrystalOwner'
_audit_creation_method            'form98_1/compatible with shelxl97-2'

_chemical_name_systematic
 'lithium bis{meso-oxolane-3,4-diolato(2-)} hydroxo-silicate monohydrate'
#?# style: 'lithium meso-oxolanediolate monohydrate'
_chemical_formula_moiety         'Li Si, 2(C4 H6 O3), (H O), (H2 O)'
#?# style: 'C36 H60 O30, 0.8(C5 H12), 4.25(H2 O)'
_chemical_formula_sum             'C8 H15 Li O8 Si'
_chemical_formula_weight          274.226
#?# use the correct formula; take care of Hs not included in the atom list!
_chemical_melting_point           ? #?# in K!

_cell_formula_units_Z             4 #?# adjust to _chemical_formula_[]

_exptl_crystal_density_diffrn     1.6249(4)
#?# include sigma (s) from: s(rho)=s(V)/V*rho
_exptl_crystal_F_000              576

_kl_archive_comment
;die in _refine_special_details beschriebene Verzwillingung ist wohl echt
 und gut aufgeloest. Warum ist keine Beschreibung der Flaechen da? Wurde doch
 keine Absorptionskorrektur gemacht, die hier auch gar nicht noetig waere?
;
#?# erschoepfende Beschreibung des Stands der Dinge fuer den internen Gebrauch
#?# (also die Wahrheit). Jemand, der nicht in der Strukturbestimmung drinsteckt
#?# (jeder nach einem halben Jahr) soll mit einem Blick sehen, was Sache ist.
#?# Dieses item soll in keinen extern verfuegbaren CIF uebernommen werden.
#?# In deutschem Text bitte keine Umlaute oder esszett verwenden,
#?# um betriebssystemunabhaengig zu bleiben. Umschreibung in der
#?# "CIF-Sprache" im Stil ae = \"a nicht noetig, da dieses item nicht von
#?# einem automatischen CIF-reader umgesetzt zu werden braucht.

_kl_archive_SHELXL_comment  'release 97-2' #'release 97-2' #?# give at least ver
_kl_archive_SHELXL_res
;
TITL  Li[Si(AnErytH-2)2(OH)] · H2O      in P2(1)/c (Nr.14)
CELL    .71069   5.54530  18.63480  10.84780  90.00000  90.07400  90.00000
ZERR  4          0.0010    0.0029    0.0019     0.000     0.021     0.000
LATT   1
SYMM  - X, 0.5 + Y, 0.5 - Z
SFAC  C H Li O SI
UNIT 32 60 4 32 4
MERG 2
L.S. 10
TWIN  1 0 0   0 -1 0   0 0 -1             ! [1 0 0] axis twin
CONF
SIZE 0.74 0.16 0.08
TEMP -73.2
HTAB O8 O11_$1
HTAB O91 O8_$2
HTAB O91 O8_$3
EQIV $1 x+1, y, z
EQIV $2 x-1, -y+1/2, z-1/2
EQIV $3 x-1, y, z
ACTA
BOND $H
FMAP 2
PLAN -30
WGHT    0.058000
BASF   0.43133
FVAR       0.60628   0.04515
MOLE   1
LI    3    0.175819    0.250104    0.489454    11.00000    0.01981    0.03097 =
         0.01295    0.00181    0.00223   -0.00058
SI    5    0.365274    0.263063    0.739203    11.00000    0.01332    0.01393 =
         0.01105   -0.00026    0.00040    0.00032
O8    4    0.661403    0.268917    0.739003    11.00000    0.01423    0.02163 =
         0.03900   -0.00061    0.00013   -0.00266
H88   2    0.709243    0.304194    0.741486    11.00000   21.00000
C11   1   -0.003685    0.422597    0.636899    11.00000    0.02684    0.02198 =
         0.03625    0.00473   -0.00485    0.00860
AFIX  23
H111  2    0.005205    0.474820    0.620768    11.00000   21.00000
H112  2   -0.069324    0.398495    0.562769    11.00000   21.00000
AFIX   0
C21   1    0.242816    0.393206    0.668453    11.00000    0.02221    0.01340 =
         0.02259    0.00194    0.00156   -0.00200
AFIX  13
H21   2    0.373958    0.424308    0.634638    11.00000   21.00000
AFIX   0
C31   1    0.244214    0.393104    0.810589    11.00000    0.02046    0.01241 =
         0.02321   -0.00394    0.00015    0.00014
AFIX  13
H31   2    0.376213    0.424203    0.843703    11.00000   21.00000
AFIX   0
C41   1    0.001268    0.422466    0.843395    11.00000    0.03314    0.02457 =
         0.03159   -0.00426    0.00943    0.00172
AFIX  23
H411  2   -0.062167    0.398478    0.918047    11.00000   21.00000
H412  2    0.011372    0.474681    0.859427    11.00000   21.00000
AFIX   0
O11   4   -0.150356    0.408602    0.740491    11.00000    0.01731    0.02525 =
         0.04708    0.00130   -0.00131    0.00168
O21   4    0.268524    0.322186    0.629808    11.00000    0.03316    0.01397 =
         0.01555   -0.00001   -0.00253    0.00557
O31   4    0.272048    0.322089    0.849099    11.00000    0.03561    0.01483 =
         0.01483   -0.00085    0.00350    0.00445
C12   1    0.493967    0.082425    0.636901    11.00000    0.05811    0.02677 =
         0.03400   -0.00045    0.00830    0.01356
AFIX  23
H121  2    0.438903    0.033385    0.615894    11.00000   21.00000
H122  2    0.582711    0.102301    0.565511    11.00000   21.00000
AFIX   0
C22   1    0.282488    0.129275    0.668074    11.00000    0.03660    0.01777 =
         0.02381   -0.00199   -0.00543   -0.00130
AFIX  13
H22   2    0.130039    0.108387    0.634250    11.00000   21.00000
AFIX   0
C32   1    0.278786    0.128620    0.808922    11.00000    0.02329    0.01286 =
         0.02640    0.00193    0.00372   -0.00039
AFIX  13
H32   2    0.124035    0.108091    0.840384    11.00000   21.00000
AFIX   0
C42   1    0.489069    0.081790    0.843970    11.00000    0.05504    0.02768 =
         0.03527    0.00136   -0.00861    0.01865
AFIX  23
H421  2    0.573374    0.101659    0.916873    11.00000   21.00000
H422  2    0.433498    0.032634    0.863714    11.00000   21.00000
AFIX   0
O12   4    0.643043    0.080849    0.741631    11.00000    0.02832    0.05128 =
         0.06325   -0.00163    0.00040    0.01631
O22   4    0.309890    0.199754    0.629635    11.00000    0.03205    0.01477 =
         0.01543   -0.00043   -0.00579   -0.00027
O32   4    0.308242    0.199676    0.848410    11.00000    0.03321    0.01328 =
         0.01564    0.00114    0.00458   -0.00003
O91   4   -0.162420    0.250297    0.489210    11.00000    0.01719    0.12458 =
         0.02638   -0.02746    0.00237   -0.00011
H911  2   -0.220008    0.252248    0.430264    11.00000   21.00000
H912  2   -0.250760    0.250337    0.544090    11.00000   21.00000
HKLF 4
;
_kl_archive_SCHAKAL_comment ? #'release 97 for Win32 systems'
#?# give at least the version number
_kl_archive_SCHAKAL_dat     ? #?# simple standard views need not to be archived
_kl_archive_ORTEP_comment   ? #'Win version 1.03 of release 1.0.2'
#?# give at least the version number
_kl_archive_ORTEP_ins       ? #?# don't insert unlabelled standard plots
_kl_archive_ORTEP_pdf       ?
#?# this is a workaround since there is no ORTEP version yet that saves label
#?# positions
_kl_archive_rtf_text        ?
#;
#{\rtf1\ansi\deff0\deftab2840{\fonttbl
#{\f0\fprq2 Times New Roman;}
#{\f1\ftech\fcharset2 Symbol;}}
#{\colortbl\red0\green0\blue0
#;\red255\green0\blue0
#;\red0\green200\blue0
#;\red0\green0\blue255;}
#\deflang1031\plain\f0\fs24\fi560\pard
#  enter text here, confer help section for a summary of RTF conventions
#}
#;

#:----------------------------------------------------------------------------
#:-------------------------------HELP SECTION---------------------------------
#:----------------------------------------------------------------------------
#?#  Further help on CIF terminology for preparing text strings(!);
#?#  usage may be different in numerical fields (e.g. 15_C is a valid
#?#  numerical entry, but should be coded 15 \% C inside a text field)
#?#
#?#  Greek letters (capitals by inserting roman capitals):
#?#  \a  alpha        \b  beta         \c  chi          \d  delta
#?#  \e  epsilon      \f  phi          \g  gamma        \h  eta
#?#  \i  iota         \k  kappa        \l  lambda       \m  mu
#?#  \n  nu           \o  omicron      \p  pi           \q  theta
#?#  \r  rho          \s  sigma        \t  tau          \u  upsilon
#?#  \w  omega        \x  xi           \y  psi          \z  zeta
#?#
#?#  \%A Angstrom
#?#   \% degree
#?#  --  en dash     ---  em dash
#?#  +-  plusminus
#?#  ^superscript^   ~subscript~
#?#  \&s esszett
#?#  \"a, \"o, \"u   Umlaute
#?#  \\times         Malkreuz
#?#
#?#  ;%T at the begin of a ;text;-item: format only this particular item(!)
#?#      with TEX (CIF nomenclature is not valid in this field!)
#?#===========================================================================
#?#  Mail addresses:
#?#  checkcif@iucr.ac.uk   for checking the CIF
#?#  printcif@iucr.ac.uk   for a PostScript file that simulates an ACTA
#?#                        manuscript (use form IUCr...) for mailing
#?#
#?#  URL for the current revision of the CIF core dictionary:
#?#  http://www.iucr.ac.uk/CIF/
#?#
#?#  The original CIF publication:
#?#  S. R. Hall, I. D. Brown, Acta Crystallogr., Sect. A, 1991, 47, 655--685
#?#
#?#  Current author guidelines of Acta Crystallogr., Sect C:
#?#  Acta Crystallogr., Sect. C, 1997, 53, 147--162
#?#===========================================================================
#?#  Some RTF conventions:
#?#
#?#  \par        end of paragraph
#?#  \tab        tab
#?#  {\b bold}
#?#  {\i italics}
#?#  {\scaps small capitals}
#?#  {\sub subscript}
#?#  {\super superscript}
#?#  {\cf3 this text is displayed with foregroundcolour 3}
#?#
#?#  Special characters:
#?#  \'e4        Umlaut ae
#?#  \'f6        Umlaut oe
#?#  \'fc        Umlaut ue
#?#  \'df        esszett
#?#  \'b7        centered dot
#?#  \'d7        times (multiply cross)
#?#  \'c5        Aring (Angstrom)
#?#  \endash     endash
#?#  \emdash     emdash
#?#  \ldblquote  left double quotation mark (English texts)
#?#  \rdblquote  right double quotation mark (English texts)
#?#  \~          nonbreaking space
#?#  \_          nonbreaking hyphen
#?#
#?#  when using a single font (the recommended mode for text exchange
#?#  without problems), the following characters should be encoded in
#?#  one way or the other:
#?#  greek letters, plusminus, approximately equal, greater equal
#?#  recommended encoding scheme: <alpha>, <beta>, <plusminus>, etc.
