Apatite-type Ba~5~(VO~4~)~3~Cl
Roh, Yun-Ho; Hong, Seung-Tae; Acta Crystallographica, Section E 61 (2005) i140–i142; doi:10.1107/S1600536805018854

data_2206572
_publ_section_title
;
Apatite-type Ba~5~(VO~4~)~3~Cl
;
_journal_issue                   8
_journal_name_full               'Acta Crystallographica, Section E'
_journal_page_first              i140
_journal_page_last               i142
_journal_paper_doi               10.1107/S1600536805018854
_journal_volume                  61
_journal_year                    2005
_chemical_formula_iupac          'Ba5 (V O4)3 Cl'
_chemical_formula_moiety         'Ba5 (V O4)3 Cl'
_chemical_formula_structural     'Ba5 (V O4)3 Cl'
_chemical_formula_sum            'Ba5 Cl O12 V3'
_chemical_formula_weight         1066.92
_chemical_name_common            'Barium vanadate chloride'
_chemical_name_systematic
;
Pentabarium tris(vanadate) chloride
;
_space_group_IT_number           176
_space_group_name_Hall           '-P 6c'
_space_group_name_H-M_alt        'P 63/m'
_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
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                120
_cell_formula_units_Z            2
_cell_length_a                   10.55650(10)
_cell_length_b                   10.55650(10)
_cell_length_c                   7.75840(10)
_cell_measurement_reflns_used    526
_cell_measurement_temperature    298
_cell_measurement_theta_max      70
_cell_measurement_theta_min      7.5
_cell_volume                     748.760(14)
_computing_cell_refinement       'TOPAS (Bruker, 2002)'
_computing_data_collection       'SMART (Bruker, 2002)'
_computing_data_reduction        'SAINT (Bruker, 2002)'
_computing_molecular_graphics    'ATOMS (Dowty, 2000)'
_computing_publication_material  CRYSTALS
_computing_structure_refinement  'CRYSTALS (Betteridge <i>et al.</i>, 2003)'
_computing_structure_solution    'SHELXS97 (Sheldrick, 1997)'
_diffrn_ambient_temperature      298
_diffrn_measured_fraction_theta_full 0.994
_diffrn_measured_fraction_theta_max 0.994
_diffrn_measurement_device_type  'Bruker SMART APEX-2'
_diffrn_measurement_method       \w
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.04
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_k_max       9
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_l_max       5
_diffrn_reflns_limit_l_min       -10
_diffrn_reflns_number            3252
_diffrn_reflns_theta_full        28.222
_diffrn_reflns_theta_max         28.222
_diffrn_reflns_theta_min         3.444
_diffrn_standards_decay_%        0
_diffrn_standards_interval_count 0
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    14.936
_exptl_absorpt_correction_T_max  0.22
_exptl_absorpt_correction_T_min  0.17
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(SADABS; Bruker, 2002)'
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    4.732
_exptl_crystal_description       polyhedron
_exptl_crystal_F_000             924
_exptl_crystal_size_max          0.15
_exptl_crystal_size_mid          0.12
_exptl_crystal_size_min          0.10
_refine_diff_density_max         0.68
_refine_diff_density_min         -0.52
_refine_ls_extinction_coef       76.8(16)
_refine_ls_extinction_method     'Larson (1970)'
_refine_ls_goodness_of_fit_ref   0.4614
_refine_ls_hydrogen_treatment    none
_refine_ls_matrix_type           full
_refine_ls_number_parameters     40
_refine_ls_number_reflns         567
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0200
_refine_ls_R_factor_gt           0.0150
_refine_ls_shift/su_max          0.000850
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'method of quasi-unit weights, w = [1/(2*Fobs)]^2^'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_all         0.0383
_refine_ls_wR_factor_gt          0.0344
_refine_ls_wR_factor_ref         0.0344
_reflns_number_gt                567
_reflns_number_total             661
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            wm6071.cif
_cod_database_code               2206572