Pentapotassium dodecatungstoborate(III) hexadecahydrate
Fletcher, Heath; Allen, Christine C.; Burns, Robert C.; Craig, Donald C.; Acta Crystallographica Section C 57 (2001) 505–507; doi:10.1107/S0108270101002840

data_2011945
_publ_section_title
;
 Pentapotassium dodecatungstoborate(III) hexadecahydrate
;
_journal_issue                   5
_journal_name_full               'Acta Crystallographica Section C'
_journal_page_first              505
_journal_page_last               507
_journal_paper_doi               10.1107/S0108270101002840
_journal_volume                  57
_journal_year                    2001
_chemical_formula_iupac          'K5 [BW12 O40 ](H2 O)16 '
_chemical_formula_moiety         'B1 O40 W12 5-, 5K 1+, 16H2  O'
_chemical_formula_sum            'B H32 K5 O56 W12'
_chemical_formula_weight         3340.72
_space_group_IT_number           180
_symmetry_cell_setting           trigonal
_symmetry_space_group_name_Hall  'P 62 2 (0 0 4)'
_symmetry_space_group_name_H-M   'P 62 2 2'
_atom_type_scat_source
'International Tables for X-ray Crystallography, Vol. IV'
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                120
_cell_formula_units_Z            3
_cell_length_a                   18.970(4)
_cell_length_b                   18.970(4)
_cell_length_c                   12.414(5)
_cell_measurement_reflns_used    10
_cell_measurement_temperature    294
_cell_measurement_theta_max      11
_cell_measurement_theta_min      9
_cell_volume                     3868.8(19)
_computing_cell_refinement       'CAD-4 Software'
_computing_data_collection       'CAD-4 Software (Enraf-Nonius, 1989)'
_computing_data_reduction
'local software (University of New South Wales)'
_computing_molecular_graphics    'ORTEPII (Johnson, 1976)'
_computing_structure_refinement  'RAELS (Rae, 1989)'
_computing_structure_solution    'SIR92 (Altomare, 1994)'
_diffrn_measurement_device_type  'Enraf-Nonius CAD-4'
_diffrn_measurement_method       \w-2\q
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     .71073
_diffrn_reflns_av_R_equivalents  .047
_diffrn_reflns_limit_h_max       22
_diffrn_reflns_limit_h_min       0
_diffrn_reflns_limit_k_max       0
_diffrn_reflns_limit_k_min       -22
_diffrn_reflns_limit_l_max       14
_diffrn_reflns_limit_l_min       0
_diffrn_reflns_number            5003
_diffrn_reflns_theta_max         25
_diffrn_standards_decay_%        21
_diffrn_standards_interval_time  30
_diffrn_standards_number         1
_exptl_absorpt_coefficient_mu    27.740
_exptl_absorpt_correction_T_max  .11
_exptl_absorpt_correction_T_min  .04
_exptl_absorpt_correction_type   analytical
_exptl_absorpt_process_details   '(de Meulenaer & Tompa, 1965)'
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    4.30
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prism
_exptl_crystal_F_000             4404.0
_exptl_crystal_size_max          .34
_exptl_crystal_size_mid          .13
_exptl_crystal_size_min          .10
_refine_diff_density_max         1.79
_refine_diff_density_min         -2.70
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.54
_refine_ls_hydrogen_treatment    noref
_refine_ls_number_parameters     78
_refine_ls_number_reflns         2122
_refine_ls_R_factor_gt           .036
_refine_ls_shift/su_max          .006
_refine_ls_structure_factor_coef F
_refine_ls_weighting_details     'w = 1/[\s^2^(F) + 0.0016F^2^]'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_ref         .048
_reflns_number_gt                2122
_reflns_number_total             2288
_reflns_threshold_expression     I>3\s(I)
_cod_data_source_file            br1308.cif
_cod_data_source_block           I
_cod_original_cell_volume        3869(2)
_cod_original_sg_symbol_Hall     'P 62 2 (0 0 -2)'
_cod_database_code               2011945