CsGa(HAsO~4~)~2~, the first Ga representative of the RbAl(HAsO~4~)~2~ structure type
Schwendtner, Karolina; Kolitsch, Uwe; Acta Crystallographica Section E 75 (2019) 346–349; doi:10.1107/S2056989019002081

data_2242846
_publ_section_title
;
 CsGa(HAsO~4~)~2~, the first Ga representative of the RbAl(HAsO~4~)~2~
 structure type
;
_journal_coeditor_code           VN2142
_journal_issue                   3
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              346
_journal_page_last               349
_journal_paper_doi               10.1107/S2056989019002081
_journal_volume                  75
_journal_year                    2019
_chemical_formula_iupac          'Cs Ga (H As O4)2'
_chemical_formula_moiety         'Cs Ga (H As O4)2'
_chemical_formula_sum            'As2 Cs Ga H2 O8'
_chemical_formula_weight         482.49
_chemical_name_common            'caesium gallium bis(hydrogen arsenate)'
_chemical_name_systematic
;
Caesium gallium bis[hydrogen arsenate(V)]
;
_space_group_crystal_system      trigonal
_space_group_IT_number           155
_space_group_name_Hall           'R 3 2"'
_space_group_name_H-M_alt        'R 3 2 :H'
_symmetry_space_group_name_Hall  'R 3 2"'
_symmetry_space_group_name_H-M   'R 3 2 :H'
_atom_sites_solution_hydrogens   difmap
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-2016/6
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                120
_cell_formula_units_Z            9
_cell_length_a                   8.4810(10)
_cell_length_b                   8.4810(10)
_cell_length_c                   27.050(5)
_cell_measurement_reflns_used    1370
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      32.543
_cell_measurement_theta_min      2.259
_cell_volume                     1685.0(4)
_computing_cell_refinement
;
HKL SCALEPACK (Otwinowski <i>et al.</i>,  2003)
;
_computing_data_collection
;
COLLECT (Nonius, 2003)
;
_computing_data_reduction
;
HKL DENZO and SCALEPACK (Otwinowski <i>et al.</i>,  2003)
;
_computing_molecular_graphics
;
DIAMOND (Brandenburg, 2005)
;
_computing_publication_material
;
publCIF (Westrip, 2010)
;
_computing_structure_refinement
;
SHELXL2016 (Sheldrick, 2015)
;
_computing_structure_solution
;
SHELXS97 (Sheldrick, 2008)
;
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measurement_device_type  'Nonius KappaCCD single-crystal four-circle'
_diffrn_measurement_method       '\f and \w scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0178
_diffrn_reflns_av_unetI/netI     0.0236
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_k_max       10
_diffrn_reflns_limit_k_min       -10
_diffrn_reflns_limit_l_max       40
_diffrn_reflns_limit_l_min       -40
_diffrn_reflns_number            2738
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         32.543
_diffrn_reflns_theta_min         2.259
_diffrn_source                   'fine-focus sealed tube'
_exptl_absorpt_coefficient_mu    17.243
_exptl_absorpt_correction_T_max  0.846
_exptl_absorpt_correction_T_min  0.626
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
(HKL SCALEPACK; Otwinowski <i>et al.</i>,  2003)
;
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    4.279
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       'tiny hexagonal platelets'
_exptl_crystal_F_000             1962
_exptl_crystal_size_max          0.030
_exptl_crystal_size_mid          0.030
_exptl_crystal_size_min          0.010
_refine_diff_density_max         0.719
_refine_diff_density_min         -0.736
_refine_ls_abs_structure_details
;
 Refined as an inversion twin
;
_refine_ls_abs_structure_Flack   0.46(2)
_refine_ls_extinction_coef       0.00041(4)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc^2^\l^3^/sin(2\q)]^-1/4^
_refine_ls_extinction_method
;
SHELXL2016 (Sheldrick, 2015)
;
_refine_ls_goodness_of_fit_ref   1.066
_refine_ls_hydrogen_treatment    refall
_refine_ls_matrix_type           full
_refine_ls_number_parameters     76
_refine_ls_number_reflns         1375
_refine_ls_number_restraints     2
_refine_ls_restrained_S_all      1.067
_refine_ls_R_factor_all          0.0225
_refine_ls_R_factor_gt           0.0194
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0194P)^2^+2.6152P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0409
_refine_ls_wR_factor_ref         0.0418
_reflns_number_gt                1283
_reflns_number_total             1375
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            vn2142sup1.cif
_cod_data_source_block           I
_cod_original_cell_volume        1685.0(5)
_cod_database_code               2242846
_shelx_estimated_absorpt_t_min   0.626
_shelx_estimated_absorpt_t_max   0.846
_shelx_hkl_checksum              19592
_shelx_res_checksum              53665
_cod_database_fobs_code 2242846