Hydrothermally synthesized first acentric apatite (Bi5Na5)[PO4]6Cl2 with wide Bi–Na isomorphism and doubled c-axis
Belokoneva, Elena L.; Volkov, Anatoly S.; Dimitrova, Olga V.; Stefanovich, Sergey Yu.; Govorko, Nadezhda B.; New Journal of Chemistry 48 (2024) 7940–7945; doi:10.1039/D4NJ00480A

data_7063147
_publ_section_title
;
 Hydrothermally synthesized first acentric apatite (Bi5Na5)[PO4]6Cl2 with
 wide Bi--Na isomorphism and doubled c-axis
;
_journal_issue                   17
_journal_name_full               'New Journal of Chemistry'
_journal_page_first              7940
_journal_page_last               7945
_journal_paper_doi               10.1039/D4NJ00480A
_journal_volume                  48
_journal_year                    2024
_chemical_compound_source        no
_chemical_formula_moiety         Bi2.49Na2.51(PO4)3
_chemical_formula_sum            'Bi2.49 Cl Na2.51 O12 P3'
_chemical_formula_weight         899.25
_chemical_melting_point          ?
_chemical_name_common            phosphate
_chemical_name_systematic
; 
 'bismuth sodium phosphate '
;
_space_group_IT_number           174
_space_group_name_Hall           'P -6'
_space_group_name_H-M_alt        'P -6'
_symmetry_cell_setting           hexagonal
_symmetry_space_group_name_H-M   'P -6'
_atom_sites_solution_hydrogens   none
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_audit_update_record
;
2023-12-11 deposited with the CCDC.	2024-03-22 downloaded from the CCDC.
;
_cell_angle_alpha                90.00
_cell_angle_beta                 90.00
_cell_angle_gamma                120.00
_cell_formula_units_Z            4
_cell_length_a                   9.7197(7)
_cell_length_b                   9.7197(7)
_cell_length_c                   13.8019(10)
_cell_measurement_reflns_used    3246
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      30.094
_cell_measurement_theta_min      2.881
_cell_volume                     1129.21(14)
_computing_cell_refinement       'CrysAlisPro 1.171.39.46 (Rigaku OD, 2018'
_computing_data_collection       'CrysAlisPro 1.171.39.46 (Rigaku OD, 2018'
_computing_data_reduction        'CrysAlisPro 1.171.39.46 (Rigaku OD, 2018'
_computing_molecular_graphics    WINATOM
_computing_publication_material  none
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      293(2)
_diffrn_detector_area_resol_mean 16.03
_diffrn_measured_fraction_theta_full 0.950
_diffrn_measured_fraction_theta_max 0.950
_diffrn_measurement_device_type  'XCalibur.  Sapphire3'
_diffrn_measurement_method       w-scan
_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  0.0546
_diffrn_reflns_av_sigmaI/netI    0.0459
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       -8
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_l_max       18
_diffrn_reflns_limit_l_min       -19
_diffrn_reflns_number            10703
_diffrn_reflns_theta_full        30.77
_diffrn_reflns_theta_max         30.77
_diffrn_reflns_theta_min         2.83
_exptl_absorpt_coefficient_mu    39.620
_exptl_absorpt_correction_T_max  0.256
_exptl_absorpt_correction_T_min  0.061
_exptl_absorpt_correction_type   gaussian
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    5.290
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       long-prismatic
_exptl_crystal_F_000             1570
_exptl_crystal_preparation       'optical non-linearity and ion-exchange'
_exptl_crystal_recrystallization_method hydrothermal
_exptl_crystal_size_max          0.1289
_exptl_crystal_size_mid          0.0426
_exptl_crystal_size_min          0.0366
_refine_diff_density_max         2.144
_refine_diff_density_min         -1.652
_refine_diff_density_rms         0.310
_refine_ls_abs_structure_details 'Flack H D (1983), Acta Cryst. A39, 876-881'
_refine_ls_abs_structure_Flack   0(3)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.066
_refine_ls_hydrogen_treatment    none
_refine_ls_matrix_type           full
_refine_ls_number_parameters     140
_refine_ls_number_reflns         2252
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.066
_refine_ls_R_factor_all          0.0494
_refine_ls_R_factor_gt           0.0415
_refine_ls_shift/su_max          0.741
_refine_ls_shift/su_mean         0.016
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0260P)^2^+13.6900P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0804
_refine_ls_wR_factor_ref         0.0836
_reflns_number_gt                2019
_reflns_number_total             2252
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            d4nj00480a2.cif
_cod_data_source_block           8882ab-6
_cod_depositor_comments
;
The following automatic conversions were performed:

data item '_chemical_melting_point' value 'not measured' was changed
to '?' -- the value is undefined or not given.

data item '_exptl_crystal_density_meas' value 'not measured' was
changed to '?' -- the value is perceived as not measured.

Automatic conversion script
Id: cif_fix_values 8170 2020-07-09 18:12:32Z antanas 

 Adding full bibliography for 7063147.cif.
;
_cod_original_cell_volume        1129.20(14)
_cod_original_sg_symbol_H-M      P-6
_cod_database_code               7063147