CsAl(H~2~AsO~4~)~2~(HAsO~4~): a new monoclinic protonated arsenate with decorated kröhnkite-like chains
Schwendtner, Karolina; Kolitsch, Uwe; Acta Crystallographica Section C 63 (2007) i17–i20; doi:10.1107/S0108270106045550

data_2015868
_publ_section_title
;
 CsAl(H~2~AsO~4~)~2~(HAsO~4~): a new monoclinic protonated arsenate
 with decorated kr\"ohnkite-like chains
;
_journal_coeditor_code           IZ3017
_journal_issue                   3
_journal_name_full               'Acta Crystallographica Section C'
_journal_page_first              i17
_journal_page_last               i20
_journal_paper_doi               10.1107/S0108270106045550
_journal_volume                  63
_journal_year                    2007
_chemical_formula_iupac          'Cs1 Al1 (H2 As1 O4)2 (H1 As1 O4)'
_chemical_formula_structural     'Cs1 Al1 (H2 As1 O4)2 (H1 As1 O4)'
_chemical_formula_sum            'Al As3 Cs H5 O12'
_chemical_formula_weight         581.69
_chemical_name_systematic
;
cesium aluminium bis[dihydrogen arsenate(V)] hydrogen arsenate(V)
;
_space_group_IT_number           9
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  'C -2yc'
_symmetry_space_group_name_H-M   'C 1 c 1'
_atom_sites_solution_hydrogens   difmap
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL97
_cell_angle_alpha                90.00
_cell_angle_beta                 93.11(3)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   4.6340(10)
_cell_length_b                   14.672(3)
_cell_length_c                   15.153(3)
_cell_measurement_reflns_used    2339
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      34.972
_cell_measurement_theta_min      2.037
_cell_volume                     1028.7(4)
_computing_cell_refinement       'SCALEPACK (Otwinowski <i>et al.</i>,  2003)'
_computing_data_collection       'COLLECT (Nonius, 2003)'
_computing_data_reduction
'SCALEPACK and DENZO (Otwinowski & Minor, 1997)'
_computing_molecular_graphics    'DIAMOND (Brandenburg, 2006)'
_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 0.999
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measurement_device_type  'Nonius KappaCCD'
_diffrn_measurement_method       '\f and \w'
_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  0.0319
_diffrn_reflns_av_sigmaI/netI    0.0237
_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            4467
_diffrn_reflns_theta_full        34.97
_diffrn_reflns_theta_max         34.97
_diffrn_reflns_theta_min         2.69
_diffrn_standards_decay_%        0
_diffrn_standards_interval_time  0
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    13.322
_exptl_absorpt_correction_T_max  0.7765
_exptl_absorpt_correction_T_min  0.3493
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
'(SCALEPACK; Otwinowski <i>et al.</i>,  2003)'
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    3.756
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prism
_exptl_crystal_F_000             1072
_exptl_crystal_size_max          0.10
_exptl_crystal_size_mid          0.09
_exptl_crystal_size_min          0.02
_refine_diff_density_max         0.812
_refine_diff_density_min         -1.076
_refine_ls_abs_structure_details 'Flack (1983), 2188 Friedel pairs?'
_refine_ls_abs_structure_Flack   0.507(9)
_refine_ls_extinction_coef       0.00190(12)
_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   1.020
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     170
_refine_ls_number_reflns         4456
_refine_ls_number_restraints     4
_refine_ls_restrained_S_all      1.019
_refine_ls_R_factor_all          0.0270
_refine_ls_R_factor_gt           0.0243
_refine_ls_shift/su_max          0.024
_refine_ls_shift/su_mean         0.001
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0327P)^2^+4.0552P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0597
_refine_ls_wR_factor_ref         0.0612
_reflns_number_gt                4221
_reflns_number_total             4456
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            iz3017.cif
_cod_data_source_block           I
_cod_original_sg_symbol_H-M      'C c'
_cod_original_formula_sum        'H5 Al As3 Cs O12'
_cod_database_code               2015868
_cod_database_fobs_code          2015868