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_2016783
_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          '(Sr1.66 Ba0.34) (Ba2.61 Sr0.39) (As O4)3 Cl'
_chemical_formula_moiety
'3(As O4) , 6(Ba0.44 Sr0.06) , 6(Ba0.06 Sr0.28) , Cl'
_chemical_formula_structural     '(Sr1.66 Ba0.34) (Ba2.61 Sr0.39) (As O4)3 Cl'
_chemical_formula_sum            'As3 Ba2.95 Cl O12 Sr2.05'
_chemical_formula_weight         1036.98
_chemical_name_common
;
Barium strontium chlorarsenate
;
_chemical_name_systematic
;
strontium barium arsenate 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_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            2
_cell_length_a                   10.3900(10)
_cell_length_b                   10.3900(10)
_cell_length_c                   7.575(2)
_cell_measurement_reflns_used    1387
_cell_measurement_temperature    294(2)
_cell_measurement_theta_max      30.034
_cell_measurement_theta_min      1.018
_cell_volume                     708.2(2)
_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     0.71069
_diffrn_reflns_av_R_equivalents  0.0156
_diffrn_reflns_av_sigmaI/netI    0.0129
_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       9
_diffrn_reflns_limit_l_min       -9
_diffrn_reflns_number            1672
_diffrn_reflns_theta_full        25.01
_diffrn_reflns_theta_max         25.01
_diffrn_reflns_theta_min         2.26
_exptl_absorpt_coefficient_mu    22.948
_exptl_absorpt_correction_T_max  0.401
_exptl_absorpt_correction_T_min  0.344
_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    4.897
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prismatic
_exptl_crystal_F_000             910
_exptl_crystal_size_max          0.09
_exptl_crystal_size_mid          0.04
_exptl_crystal_size_min          0.04
_refine_diff_density_max         0.822
_refine_diff_density_min         -0.695
_refine_ls_extinction_coef       0.0009(2)
_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   1.111
_refine_ls_matrix_type           full
_refine_ls_number_parameters     42
_refine_ls_number_reflns         455
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.111
_refine_ls_R_factor_all          0.0228
_refine_ls_R_factor_gt           0.0200
_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^)+(0.0233P)^2^+4.1931P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0482
_refine_ls_wR_factor_ref         0.0493
_reflns_number_gt                422
_reflns_number_total             455
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            sq3149.cif
_cod_data_source_block           II
_cod_database_code               2016783
_cod_database_fobs_code          2016783