Structures of Ca~5~(VO~4~)~3~Cl and Ca~4.78(1)~Na~0.22~(PO~4~)~3~Cl~0.78~: positions of channel anions and repulsion on the anion in apatite-type compounds
Matsuura, Mimiko; Okudera, Hiroki; Acta Crystallographica Section B 78 (2022) –; doi:10.1107/S2052520622008095

data_2109070
_publ_section_title
;
 Structures of Ca~5~(VO~4~)~3~Cl and
 Ca~4.78(1)~Na~0.22~(PO~4~)~3~Cl~0.78~: positions of channel anions and
 repulsion on the anion in apatite-type compounds
;
_journal_coeditor_code           YH5022SUP1
_journal_issue                   5
_journal_name_full               'Acta Crystallographica Section B'
_journal_page_first
;
;
_journal_paper_doi               10.1107/S2052520622008095
_journal_volume                  78
_journal_year                    2022
_chemical_compound_source        synthetic
_chemical_formula_structural     'Ca5 (V O4)3 Cl'
_chemical_formula_sum            'Ca5 Cl O12 V3'
_chemical_formula_weight         580.66
_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'
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                120
_cell_formula_units_Z            2
_cell_length_a                   10.1490(13)
_cell_length_b                   10.1490(13)
_cell_length_c                   6.7957(18)
_cell_measurement_reflns_used    11
_cell_measurement_temperature    294
_cell_measurement_theta_max      52.2
_cell_measurement_theta_min      39.7
_cell_volume                     606.19(19)
_computing_cell_refinement       'Rigaku Control software, corrected with Si'
_computing_data_collection       'AFC-5S control'
_computing_data_reduction        'AFCPHI, SORT6 (parts of LSGCEX)'
_computing_molecular_graphics    'VESTA (Momma & Izumi, 2011)'
_computing_publication_material  none
_computing_structure_refinement  'LSGCEX (Kihara, 1990)'
_diffrn_ambient_temperature      294
_diffrn_measured_fraction_theta_full 1.0
_diffrn_measured_fraction_theta_max 1.0
_diffrn_measurement_device_type  'Rigaku AFC5S diffractometer'
_diffrn_measurement_method       'integrated with \v/2\q scans'
_diffrn_radiation_monochromator  'graphite (002)'
_diffrn_radiation_source         'X-ray tube, 50kV 25mA'
_diffrn_radiation_type           Mo-K\a
_diffrn_radiation_wavelength     0.71069
_diffrn_reflns_av_R_equivalents  0.0456
_diffrn_reflns_limit_h_max       20
_diffrn_reflns_limit_h_min       -20
_diffrn_reflns_limit_k_max       20
_diffrn_reflns_limit_k_min       -20
_diffrn_reflns_limit_l_max       13
_diffrn_reflns_limit_l_min       -13
_diffrn_reflns_number            21178
_diffrn_reflns_theta_full        45.00
_diffrn_reflns_theta_max         45.00
_diffrn_reflns_theta_min         2.50
_diffrn_standards_decay_%        0
_diffrn_standards_interval_count 200
_diffrn_standards_number         3
_exptl_absorpt_coefficient_mu    4.6474
_exptl_absorpt_correction_T_max  0.0050
_exptl_absorpt_correction_T_min  0.0048
_exptl_absorpt_correction_type   sphere
_exptl_absorpt_process_details   'spherical absorption correction'
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    3.1812
_exptl_crystal_description       'hexagonal prism with pyramidal caps'
_exptl_crystal_F_000             564
_exptl_crystal_size_max          0.080
_exptl_crystal_size_mid          0.050
_exptl_crystal_size_min          0.050
_exptl_crystal_size_rad          0.031
_pd_phase_name                   Ca5(VO4)3Cl
_refine_diff_density_max         0.7753
_refine_diff_density_min         -0.5715
_refine_ls_extinction_coef       0.043(18)
_refine_ls_extinction_method     'B-C type 1 Lorenzian isotropic'
_refine_ls_goodness_of_fit_ref   0.3924
_refine_ls_matrix_type           full
_refine_ls_number_constraints    0
_refine_ls_number_parameters     41
_refine_ls_number_reflns         467
_refine_ls_number_restraints     7
_refine_ls_R_factor_gt           0.0188
_refine_ls_shift/su_max          0
_refine_ls_structure_factor_coef F
_refine_ls_weighting_details     'weight proportional to sigma^-2^'
_refine_ls_weighting_scheme      sigma
_refine_ls_wR_factor_ref         0.0178
_reflns_number_gt                607
_reflns_number_total             1763
_reflns_observed_criterion       F>3u(F)
_reflns_threshold_expression
'F>3u(F) & (|Fobs.max|-|Fobs.min|)/|Fobs.min| < 1.0 among equivalents'
_cod_data_source_file            yh5022sup1.cif
_cod_data_source_block           I
_cod_original_cell_volume        606.2(2)
_cod_original_sg_symbol_Hall     '-P 6 c'
_cod_database_code               2109070
_cod_database_fobs_code 2109070