Sr, Ba and Cd arsenates with the apatite-type structure
Dordević, Tamara; Šutović, Sabina; Stojanović, Jovica; Karanović, Ljiljana; Acta Crystallographica Section C 64 (2008) i82–i86; doi:10.1107/S0108270108023457

data_2016784
_publ_section_title
;
 Sr, Ba and Cd arsenates with the apatite-type structure
;
_journal_coeditor_code           SQ3149
_journal_issue                   9
_journal_name_full               'Acta Crystallographica Section C'
_journal_page_first              i82
_journal_page_last               i86
_journal_paper_doi               10.1107/S0108270108023457
_journal_volume                  64
_journal_year                    2008
_chemical_formula_iupac          'Cd5 (As O4)3 Cl10.58 (OH)0.42'
_chemical_formula_moiety         'As6 Cd10 Cl1.16 H0.84 O24.84'
_chemical_formula_structural     'Cd5 (AsO4)3 [Cl10.58 , (OH)0.42]'
_chemical_formula_sum            'As6 Cd10 Cl1.16 H0.84 O24.84'
_chemical_formula_weight         2012.93
_chemical_name_common            'Cadmium Chlorarsenate'
_chemical_name_systematic
;
cadmium arsenate hydroxide chloride
;
_space_group_IT_number           176
_symmetry_cell_setting           hexagonal
_symmetry_space_group_name_Hall  '-P 6c'
_symmetry_space_group_name_H-M   'P 63/m'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL97
_cell_angle_alpha                90.00
_cell_angle_beta                 90.00
_cell_angle_gamma                120.00
_cell_formula_units_Z            1
_cell_length_a                   9.9710(10)
_cell_length_b                   9.9710(10)
_cell_length_c                   6.5140(10)
_cell_measurement_reflns_used    1387
_cell_measurement_temperature    294(2)
_cell_measurement_theta_max      30.034
_cell_measurement_theta_min      1.018
_cell_volume                     560.86(12)
_computing_cell_refinement       'SCALEPACK (Otwinowski & Minor, 1997)'
_computing_data_collection       'COLLECT (Nonius, 2002)'
_computing_data_reduction        'DENZO-SMN (Otwinowski & Minor, 1997)'
_computing_molecular_graphics    'ATOMS (Dowty, 2000)'
_computing_publication_material  'publCIF (Westrip, 2008)'
_computing_structure_refinement
;
<i>WinGX</i> (Farrugia, 1999) and SHELXL97 (Sheldrick, 2008)
;
_computing_structure_solution    'SIR97 (Altomare <i>et al.</i>, 1999)'
_diffrn_ambient_temperature      294(2)
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measurement_device_type  'Nonius KappaCCD'
_diffrn_measurement_method       '\f and \w'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed X-ray tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0254
_diffrn_reflns_av_sigmaI/netI    0.0102
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_l_max       8
_diffrn_reflns_limit_l_min       -8
_diffrn_reflns_number            4589
_diffrn_reflns_theta_full        26.45
_diffrn_reflns_theta_max         26.45
_diffrn_reflns_theta_min         3.92
_exptl_absorpt_coefficient_mu    18.314
_exptl_absorpt_correction_T_max  0.396
_exptl_absorpt_correction_T_min  0.348
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
(Software?; Otwinowski & Minor, 1997; Otwinowski <i>et al.</i>,
2003)
;
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    5.960
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prismatic
_exptl_crystal_F_000             897.3
_exptl_crystal_size_max          0.07
_exptl_crystal_size_mid          0.05
_exptl_crystal_size_min          0.05
_refine_diff_density_max         1.030
_refine_diff_density_min         -1.047
_refine_ls_extinction_coef       0.00154(16)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc^2^\l^3^/sin(2\q)]^-1/4^
_refine_ls_extinction_method     'SHELXL97 (Sheldrick, 2008)'
_refine_ls_goodness_of_fit_ref   1.298
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     42
_refine_ls_number_reflns         424
_refine_ls_number_restraints     1
_refine_ls_restrained_S_all      1.296
_refine_ls_R_factor_all          0.0179
_refine_ls_R_factor_gt           0.0176
_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^)+4.519P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0369
_refine_ls_wR_factor_ref         0.0370
_reflns_number_gt                420
_reflns_number_total             424
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            sq3149.cif
_cod_data_source_block           III
_cod_database_code               2016784
_cod_database_fobs_code          2016784