CsGa(H~1.5~AsO~4~)~2~(H~2~AsO~4~) and isotypic CsCr(H~1.5~AsO~4~)~2~(H~2~AsO~4~): decorated kröhnkite-like chains in two unusual hydrogen arsenates
Schwendtner, Karolina; Kolitsch, Uwe; Acta Crystallographica Section C 61 (2005) i90–i93; doi:10.1107/S0108270105023243

data_2015084
_publ_section_title
;
 CsGa(H~1.5~AsO~4~)~2~(H~2~AsO~4~) and isotypic
 CsCr(H~1.5~AsO~4~)~2~(H~2~AsO~4~): decorated kr\"ohnkite-like chains
 in two unusual hydrogen arsenates
;
_journal_coeditor_code           SQ1217
_journal_issue                   9
_journal_name_full               'Acta Crystallographica Section C'
_journal_page_first              i90
_journal_page_last               i93
_journal_paper_doi               10.1107/S0108270105023243
_journal_volume                  61
_journal_year                    2005
_chemical_formula_iupac          'Cs Ga (H1.5 As O4)2 (H2 As O4)'
_chemical_formula_structural     '(Cs (Ga (H1.5 As O4)2 (H2 As O4))'
_chemical_formula_sum            'As3 Cs Ga H5 O12'
_chemical_formula_weight         624.43
_chemical_name_common            'caesium gallium hydrogen arsenate'
_chemical_name_systematic        ' caesium gallium(III) hydrogen arsenate(V)'
_space_group_IT_number           15
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-C 2yc'
_symmetry_space_group_name_H-M   'C 1 2/c 1'
_atom_sites_solution_hydrogens   difmap
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_cell_angle_alpha                90.00
_cell_angle_beta                 93.31(3)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   4.7140(10)
_cell_length_b                   14.674(3)
_cell_length_c                   15.162(3)
_cell_measurement_reflns_used    2378
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      34.97
_cell_measurement_theta_min      2.04
_cell_volume                     1047.1(4)
_computing_cell_refinement       'HKL SCALEPACK (Otwinowski et al., 2003)'
_computing_data_collection       'COLLECT (Nonius, 2004)'
_computing_data_reduction
'HKL DENZO (Otwinowski et al., 2003) and SCALEPACK'
_computing_molecular_graphics    'Diamond (Brandenburg, 2005)'
_computing_publication_material  SHELXL97
_computing_structure_refinement  'SHELXL97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS97 (Sheldrick, 1997)'
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full 0.997
_diffrn_measured_fraction_theta_max 0.997
_diffrn_measurement_device_type  'Nonius KappaCCD'
_diffrn_measurement_method       '\f and \w scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0188
_diffrn_reflns_av_sigmaI/netI    0.0226
_diffrn_reflns_limit_h_max       7
_diffrn_reflns_limit_h_min       -7
_diffrn_reflns_limit_k_max       23
_diffrn_reflns_limit_k_min       -23
_diffrn_reflns_limit_l_max       24
_diffrn_reflns_limit_l_min       -24
_diffrn_reflns_number            4542
_diffrn_reflns_theta_full        34.99
_diffrn_reflns_theta_max         34.99
_diffrn_reflns_theta_min         2.69
_diffrn_standards_decay_%        0
_diffrn_standards_interval_time  0
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    15.523
_exptl_absorpt_correction_T_max  0.6531
_exptl_absorpt_correction_T_min  0.2042
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
(HKL SCALEPACK; Otwinowski et al., 2003)
;
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    3.961
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       fragment
_exptl_crystal_F_000             1144
_exptl_crystal_size_max          0.15
_exptl_crystal_size_mid          0.10
_exptl_crystal_size_min          0.03
_refine_diff_density_max         1.293
_refine_diff_density_min         -0.981
_refine_ls_extinction_coef       0.00299(19)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc^2^\l^3^/sin(2\q)]^-1/4^
_refine_ls_extinction_method     SHELXL97
_refine_ls_goodness_of_fit_ref   1.072
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     92
_refine_ls_number_reflns         2309
_refine_ls_number_restraints     3
_refine_ls_restrained_S_all      1.072
_refine_ls_R_factor_all          0.0277
_refine_ls_R_factor_gt           0.0238
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.039P)^2^+2.03P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0643
_refine_ls_wR_factor_ref         0.0663
_reflns_number_gt                2074
_reflns_number_total             2309
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            sq1217.cif
_cod_data_source_block           I
_cod_original_sg_symbol_H-M      'C 2/c'
_cod_database_code               2015084
_cod_database_fobs_code          2015084