The solid solution Ba~5.78~Pb~1.22~F~12~Cl~2~
Weil, Matthias; IUCrData 1 (2016) x152427–; doi:10.1107/S241431461502427X

data_1542478
_publ_section_title
;
 The solid solution Ba~5.78~Pb~1.22~F~12~Cl~2~
;
_journal_coeditor_code           HB4002
_journal_issue                   1
_journal_name_full               IUCrData
_journal_page_first              x152427
_journal_paper_doi               10.1107/S241431461502427X
_journal_volume                  1
_journal_year                    2016
_chemical_formula_iupac          'Ba5.78 Pb1.22 F12 Cl2'
_chemical_formula_structural     'Ba5.78 Cl2 F12 Pb1.22'
_chemical_formula_sum            'Ba5.78 Cl2 F12 Pb1.22'
_chemical_formula_weight         1345.45
_chemical_name_systematic
;
Hexabarium lead(II) dodecafluoride dichloride
;
_space_group_IT_number           174
_symmetry_cell_setting           hexagonal
_symmetry_space_group_name_Hall  'P -6'
_symmetry_space_group_name_H-M   'P -6'
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                90.00
_cell_angle_beta                 90.00
_cell_angle_gamma                120.00
_cell_formula_units_Z            1
_cell_length_a                   10.5878(15)
_cell_length_b                   10.5878(15)
_cell_length_c                   4.1528(8)
_cell_measurement_reflns_used    25
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      10.920
_cell_measurement_theta_min      5.380
_cell_volume                     403.17(11)
_computing_cell_refinement
;
<i>PW1100 Operation Software</i> (Philips, 1980)
;
_computing_data_collection
;
<i>PW1100 Operation Software</i> (Philips, 1980)
;
_computing_data_reduction
;
<i>PW1100 Operation Software</i> (Philips, 1980)
;
_computing_molecular_graphics
;
ATOMS (Dowty, 2006)
;
_computing_publication_material
;
publCIF (Westrip, 2010)
;
_computing_structure_refinement
;
SHELXL97 (Sheldrick, 2008)
;
_computing_structure_solution
;
SHELXS97 (Sheldrick, 2008)
;
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measurement_device_type  'Philips PW100'
_diffrn_measurement_method       \q/2\q
_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  0.1452
_diffrn_reflns_av_sigmaI/netI    0.1050
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_l_max       5
_diffrn_reflns_limit_l_min       0
_diffrn_reflns_number            2616
_diffrn_reflns_theta_full        30.01
_diffrn_reflns_theta_max         30.01
_diffrn_reflns_theta_min         3.85
_diffrn_standards_decay_%        0.3
_diffrn_standards_interval_time  120
_diffrn_standards_number         3
_exptl_absorpt_coefficient_mu    27.004
_exptl_absorpt_correction_T_max  0.888
_exptl_absorpt_correction_T_min  0.204
_exptl_absorpt_correction_type   numerical
_exptl_absorpt_process_details
;
(<i>HABITUS</i>; Herrendorf, 1997)
;
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    5.542
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       needle
_exptl_crystal_F_000             566
_exptl_crystal_size_max          0.50
_exptl_crystal_size_mid          0.02
_exptl_crystal_size_min          0.02
_refine_diff_density_max         4.034
_refine_diff_density_min         -4.130
_refine_ls_abs_structure_details
;
Flack (1983), 466 Friedel pairs
;
_refine_ls_abs_structure_Flack   0.55(5)
_refine_ls_extinction_coef       0.0019(6)
_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   1.049
_refine_ls_matrix_type           full
_refine_ls_number_parameters     48
_refine_ls_number_reflns         877
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.049
_refine_ls_R_factor_all          0.0663
_refine_ls_R_factor_gt           0.0568
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0538P)^2^] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1213
_refine_ls_wR_factor_ref         0.1272
_reflns_number_gt                766
_reflns_number_total             877
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            hb4002sup1.cif
_cod_data_source_block           I
_cod_depositor_comments          'Adding full bibliography for 1542478.cif.'
_cod_original_cell_volume        403.17(16)
_cod_database_code               1542478
_cod_database_fobs_code          1542478