Lithium potassium tungstate monohydrate, LiKWO~4~·H~2~O
Radosavljevic Evans, I.; Howard, Judith A. K.; Acta Crystallographica Section E 58 (2002) i26–i28; doi:10.1107/S1600536802002817

data_2200819
_publ_section_title
;
 Lithium potassium tungstate monohydrate, LiKWO~4~&#x00B7;H~2~O
;
_journal_issue                   3
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              i26
_journal_page_last               i28
_journal_paper_doi               10.1107/S1600536802002817
_journal_volume                  58
_journal_year                    2002
_chemical_formula_iupac          'Li K W O4, H2O'
_chemical_formula_structural     'Li K W O4 (H2 O)'
_chemical_formula_sum            'H2 K Li O5 W'
_chemical_formula_weight         311.90
_chemical_name_systematic        'Lithium potassium tungstate monohydrate'
_space_group_IT_number           61
_symmetry_cell_setting           orthorhombic
_symmetry_space_group_name_Hall  '-P 2ac 2ab'
_symmetry_space_group_name_H-M   'P b c a'
_atom_sites_solution_hydrogens   difmap
_atom_sites_solution_primary     direct
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_formula_units_Z            8
_cell_length_a                   10.671(2)
_cell_length_b                   7.767(2)
_cell_length_c                   12.876(3)
_cell_measurement_reflns_used    911
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      26.70
_cell_measurement_theta_min      5.25
_cell_volume                     1067.2(4)
_computing_cell_refinement       SMART
_computing_data_collection       'SMART (Bruker, 1999)'
_computing_data_reduction        'SAINT (Bruker, 1999)'
_computing_molecular_graphics    'ATOMS (Shape Software, 2000)'
_computing_structure_refinement  'CRYSTALS (Watkin et al., 2001)'
_computing_structure_solution    'SIR92 (Altomare et al., 1994)'
_diffrn_ambient_temperature      293
_diffrn_detector_area_resol_mean 8
_diffrn_measured_fraction_theta_max .997
_diffrn_measurement_device_type  'SMART 1K CCD area-detector'
_diffrn_measurement_method       \w
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     .71073
_diffrn_reflns_av_R_equivalents  .07
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_k_max       10
_diffrn_reflns_limit_k_min       -10
_diffrn_reflns_limit_l_max       16
_diffrn_reflns_limit_l_min       -16
_diffrn_reflns_number            11020
_diffrn_reflns_theta_max         27.47
_diffrn_reflns_theta_min         3.16
_diffrn_standards_decay_%        0
_exptl_absorpt_coefficient_mu    22.353
_exptl_absorpt_correction_T_max  .30113
_exptl_absorpt_correction_T_min  .04523
_exptl_absorpt_correction_type   'integration (Coppens et al., 1965)'
_exptl_crystal_colour            white
_exptl_crystal_density_diffrn    3.883
_exptl_crystal_density_meas      ?
_exptl_crystal_description       prism
_exptl_crystal_F_000             1095.457
_exptl_crystal_size_max          .22
_exptl_crystal_size_mid          .08
_exptl_crystal_size_min          .06
_refine_diff_density_max         .87
_refine_diff_density_min         -.91
_refine_ls_extinction_coef       12.3(10)
_refine_ls_extinction_method     'Larson (1970)'
_refine_ls_goodness_of_fit_ref   1.0055
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     81
_refine_ls_number_reflns         836
_refine_ls_R_factor_gt           .0197
_refine_ls_shift/su_max          .006881
_refine_ls_structure_factor_coef F
_refine_ls_weighting_details
;
Chebychev polynomial with 3 parameters (Carruthers & Watkin, 1979),
0.268, 0.125 and 0.184
;
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_ref         .0201
_reflns_number_gt                836
_reflns_number_total             1219
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            br6043.cif
_cod_data_source_block           I
_cod_depositor_comments
;
The following automatic conversions were performed:
'_symmetry_cell_setting' value 'Orthorhombic' changed to 'orthorhombic'
according to '/home/saulius/struct/CIF-dictionaries/cif_core.dic'
dictionary named 'cif_core.dic' version 2.4.1 from 2010-06-29.

Automatic conversion script
Id: cif_fix_enum 1527 2010-12-29 10:47:43Z saulius 

The following automatic conversions were performed:

'_symmetry_cell_setting' value 'Orthorhombic' changed to
'orthorhombic' according to
/home/saulius/struct/CIF-dictionaries/cif_core.dic dictionary named
'cif_core.dic' version 2.4.1 from 2010-06-29.

Automatic conversion script
Id: cif_fix_values 1715 2011-07-08 13:25:40Z adriana 

The following automatic conversions were performed:

'_exptl_crystal_density_meas' value 'not measured' was changed to '?'
- the value is perceived as not measured.

Automatic conversion script
Id: cif_fix_values 3008 2015-01-20 13:52:24Z robertas 
;
_cod_original_cell_volume        1067.1(7)
_cod_original_formula_sum        ' H2 K1 Li1 O5 W1'
_cod_database_code               2200819
_cod_database_fobs_code          2200819