Lead bismuth calcium sodium phosphate: Pb~4.6~Bi~0.4~Ca~2.6~Na~2.4~(PO~4~)~6~
Besma Hamdi; Jean-Michel Savariault; Hafed El Feki; Abdelhamid Ben Salah; Acta Crystallographica Section C 60 (2004) i1–i2; doi:10.1107/S0108270103024971

data_2013840
_publ_section_title
;
 Lead bismuth calcium sodium phosphate:
 Pb~4.6~Bi~0.4~Ca~2.6~Na~2.4~(PO~4~)~6~
;
_journal_issue                   1
_journal_name_full               'Acta Crystallographica Section C'
_journal_page_first              i1
_journal_page_last               i2
_journal_paper_doi               10.1107/S0108270103024971
_journal_volume                  60
_journal_year                    2004
_chemical_formula_iupac          'Pb4.6 Bi0.4 Ca2.6 Na2.4 (PO4)6'
_chemical_formula_sum            'Bi0.4 Ca2.59 Na2.39 O24 P6 Pb4.61'
_chemical_formula_weight         1768.64
_chemical_melting_point          1373
_chemical_name_common            'lead bismuth calcium sodium phosphate'
_chemical_name_systematic
;
Pb~4.6~Bi~0.4~Ca~2.6~Na~2.4~(PO~4~)~6~.
;
_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   none
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_cell_angle_alpha                90.00
_cell_angle_beta                 90.00
_cell_angle_gamma                120.00
_cell_formula_units_Z            1
_cell_length_a                   9.5953(6)
_cell_length_b                   9.5953(6)
_cell_length_c                   7.0418(4)
_cell_measurement_reflns_used    KappaCCD
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      48.0
_cell_measurement_theta_min      5.0
_cell_volume                     561.48(6)
_computing_cell_refinement       'Dirax/lsq (Duisenberg, 1992)'
_computing_data_collection       'Collect (Nonius, 1998)'
_computing_data_reduction        'EvalCCD (Duisenberg et al., 2003)'
_computing_molecular_graphics    'CrystalMaker (CrystalMaker Software, 1999)'
_computing_publication_material  'PLATON (Spek, 2003)'
_computing_structure_refinement  'SHELXL97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      293(2)
_diffrn_detector_area_resol_mean 9
_diffrn_measured_fraction_theta_full 0.99
_diffrn_measured_fraction_theta_max 0.99
_diffrn_measurement_device_type  'Nonis KappaCCD'
_diffrn_measurement_method       CCD
_diffrn_radiation_monochromator  'vertically mounted graphite crystal'
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0897
_diffrn_reflns_av_sigmaI/netI    0.0649
_diffrn_reflns_limit_h_max       20
_diffrn_reflns_limit_h_min       -16
_diffrn_reflns_limit_k_max       19
_diffrn_reflns_limit_k_min       -20
_diffrn_reflns_limit_l_max       13
_diffrn_reflns_limit_l_min       -14
_diffrn_reflns_number            17792
_diffrn_reflns_theta_full        47.95
_diffrn_reflns_theta_max         47.96
_diffrn_reflns_theta_min         3.79
_diffrn_standards_decay_%        0
_diffrn_standards_interval_count none
_diffrn_standards_interval_time  none
_diffrn_standards_number         none
_exptl_absorpt_coefficient_mu    38.789
_exptl_absorpt_correction_T_max  0.37183
_exptl_absorpt_correction_T_min  0.06602
_exptl_absorpt_correction_type   gaussian
_exptl_absorpt_process_details   '(Coppens et al., 1965)'
_exptl_crystal_colour            Colourless
_exptl_crystal_density_diffrn    5.231
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       'hexagonal needle'
_exptl_crystal_F_000             771.8
_exptl_crystal_size_max          0.199
_exptl_crystal_size_mid          0.036
_exptl_crystal_size_min          0.030
_refine_diff_density_max         3.053
_refine_diff_density_min         -2.446
_refine_ls_extinction_coef       0.0019(4)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc^2^\l^3^/sin(2\q)]^-1/4^
_refine_ls_extinction_method     SHELXL97
_refine_ls_goodness_of_fit_ref   1.036
_refine_ls_hydrogen_treatment    none
_refine_ls_matrix_type           full
_refine_ls_number_parameters     44
_refine_ls_number_reflns         1863
_refine_ls_number_restraints     3
_refine_ls_restrained_S_all      1.035
_refine_ls_R_factor_all          0.0893
_refine_ls_R_factor_gt           0.0411
_refine_ls_shift/su_max          0.030
_refine_ls_shift/su_mean         0.001
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0119P)^2^+3.2549P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0656
_refine_ls_wR_factor_ref         0.0747
_reflns_number_gt                1199
_reflns_number_total             1863
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            sk1662.cif
_cod_data_source_block           I
_cod_depositor_comments
;
The following automatic conversions were performed:

'_chemical_melting_point' value '1373K' was changed to '1373' - the
value should be numeric and without a unit designator.

Automatic conversion script
Id: cif_fix_values 1646 2011-03-28 12:23:43Z adriana 

The following automatic conversions were performed:

'_chemical_melting_point' value '1373K' was changed to '1373' - the
value should be numeric and without a unit designator.

Automatic conversion script
Id: cif_fix_values 1715 2011-07-08 13:25:40Z adriana 

The following automatic conversions were performed:

'_exptl_crystal_density_meas' value 'none' was changed to '?' - the
value is perceived as not measured.

Automatic conversion script
Id: cif_fix_values 3008 2015-01-20 13:52:24Z robertas 
;
_cod_original_formula_sum        'Bi0.40 Ca2.59 Na2.39 O24 P6 Pb4.61'
_cod_database_code               2013840
_cod_database_fobs_code          2013840