Potassium tetrachlorogallate
Mikhail Gorlov; Andreas Fischer; Lars Kloo; Acta Crystallographica Section E 59 (2003) i70–i71; doi:10.1107/S1600536803008067

data_2201772
_publ_section_title
;
 Potassium tetrachlorogallate
;
_journal_issue                   5
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              i70
_journal_page_last               i71
_journal_paper_doi               10.1107/S1600536803008067
_journal_volume                  59
_journal_year                    2003
_chemical_formula_iupac          'K [Ga Cl4]'
_chemical_formula_structural     'K Ga Cl4'
_chemical_formula_sum            'Cl4 Ga K'
_chemical_formula_weight         250.634
_chemical_name_systematic        ?
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2yn'
_symmetry_space_group_name_H-M   'P 1 21/n 1'
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_cell_angle_alpha                90.00
_cell_angle_beta                 93.290(2)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   7.2230(3)
_cell_length_b                   10.4377(4)
_cell_length_c                   9.3194(4)
_cell_measurement_reflns_used    2561
_cell_measurement_temperature    297
_cell_measurement_theta_max      27.11
_cell_measurement_theta_min      4.16
_cell_volume                     701.45(5)
_computing_cell_refinement       'HKL SCALEPACK (Otwinowski & Minor 1997)'
_computing_data_collection       'KappaCCD Software (Nonius, 1997)'
_computing_data_reduction
'DENZO and SCALEPACK (Otwinowski & Minor, 1997)'
_computing_molecular_graphics    'DIAMOND (Brandenburg, 2001)'
_computing_publication_material  'maXus (Mackay et al., 1998)'
_computing_structure_refinement  'SHELXL97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS97 (Sheldrick, 1997)'
_diffrn_measured_fraction_theta_full 0.990
_diffrn_measured_fraction_theta_max 0.990
_diffrn_measurement_device       'Nonius KappaCCD'
_diffrn_measurement_method       '\f and \w'
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_reflns_av_R_equivalents  0.0365
_diffrn_reflns_av_sigmaI/netI    0.0377
_diffrn_reflns_limit_h_max       9
_diffrn_reflns_limit_h_min       -9
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_l_max       11
_diffrn_reflns_limit_l_min       -8
_diffrn_reflns_number            4148
_diffrn_reflns_theta_full        27.11
_diffrn_reflns_theta_max         27.11
_diffrn_reflns_theta_min         4.16
_exptl_absorpt_coefficient_mu    5.909
_exptl_absorpt_correction_T_max  0.4381
_exptl_absorpt_correction_T_min  0.3037
_exptl_absorpt_correction_type   numerical
_exptl_absorpt_process_details   '(Herrendorf & B/"arnighausen, 1997)'
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    2.373
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       irregular
_exptl_crystal_size_max          0.60
_exptl_crystal_size_mid          0.25
_exptl_crystal_size_min          0.15
_refine_diff_density_max         0.904
_refine_diff_density_min         -0.728
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.174
_refine_ls_matrix_type           full
_refine_ls_number_parameters     55
_refine_ls_number_reflns         1537
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.174
_refine_ls_R_factor_all          0.0549
_refine_ls_R_factor_gt           0.0472
_refine_ls_shift/su_max          <0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w = 1/[\s^2^(Fo^2^)+(0.0335P)^2^+2.9803P] where P = (Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1131
_refine_ls_wR_factor_ref         0.1167
_reflns_number_gt                1323
_reflns_number_total             1537
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            br6095.cif
_cod_data_source_block           I
_cod_original_sg_symbol_H-M      'P 21/n'
_cod_database_code               2201772
_cod_database_fobs_code          2201772