α-Na6Pb3(PS4)4, a Noncentrosymmetric Thiophosphate with the Novel, Saucer-Shaped [Pb3(PS4)4]6- Cluster, and Its Metastable, 3-Dimensionally Polymerized Allotrope β-Na6Pb3(PS4)4
Jennifer A. Aitken; Mercouri G. Kanatzidis; Inorganic Chemistry 40 (2001) 2938–2939; doi:10.1021/ic015511g

data_4319886
_publ_section_title
;
 \a-Na6Pb3(PS4)4, a Noncentrosymmetric Thiophosphate with the Novel,
 Saucer-Shaped [Pb3(PS4)4]6- Cluster, and Its Metastable, 3-Dimensionally
 Polymerized Allotrope \b-Na6Pb3(PS4)4
;
_journal_name_full               'Inorganic Chemistry'
_journal_page_first              2938
_journal_page_last               2939
_journal_paper_doi               10.1021/ic015511g
_journal_volume                  40
_journal_year                    2001
_chemical_formula_sum            'Na6 P4 Pb3 S16'
_chemical_formula_weight         1396.35
_space_group_IT_number           160
_symmetry_cell_setting           rhombohedral
_symmetry_space_group_name_Hall  'R 3 -2"'
_symmetry_space_group_name_H-M   'R 3 m :H'
_atom_sites_solution_hydrogens   geom
_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            3
_cell_length_a                   19.4527(2)
_cell_length_b                   19.4527(2)
_cell_length_c                   6.17200(10)
_cell_measurement_temperature    293(2)
_cell_volume                     2022.63(4)
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measurement_device_type  'Bruker Smart Platform CCD '
_diffrn_measurement_method       'omega 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  0.0419
_diffrn_reflns_av_sigmaI/netI    0.0330
_diffrn_reflns_limit_h_max       24
_diffrn_reflns_limit_h_min       -22
_diffrn_reflns_limit_k_max       24
_diffrn_reflns_limit_k_min       -24
_diffrn_reflns_limit_l_max       7
_diffrn_reflns_limit_l_min       -7
_diffrn_reflns_number            4975
_diffrn_reflns_theta_full        27.04
_diffrn_reflns_theta_max         27.04
_diffrn_reflns_theta_min         2.09
_exptl_absorpt_coefficient_mu    20.253
_exptl_absorpt_correction_type   Sadabs
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    3.439
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       needle
_exptl_crystal_F_000             1884
_exptl_crystal_size_max          0.52
_exptl_crystal_size_mid          0.06
_exptl_crystal_size_min          0.05
_refine_diff_density_max         1.178
_refine_diff_density_min         -1.463
_refine_diff_density_rms         0.169
_refine_ls_abs_structure_details 'Flack H D (1983), Acta Cryst. A39, 876-881'
_refine_ls_abs_structure_Flack   0.051(7)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.175
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     55
_refine_ls_number_reflns         1065
_refine_ls_number_restraints     1
_refine_ls_restrained_S_all      1.174
_refine_ls_R_factor_all          0.0201
_refine_ls_R_factor_gt           0.0196
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0217P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0496
_refine_ls_wR_factor_ref         0.0497
_reflns_number_gt                1039
_reflns_number_total             1065
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ic015511g_s1_1.cif
_cod_data_source_block           a-Na6Pb3P4S16
_cod_depositor_comments
;
The following automatic conversions were performed:

data name '_atom_site_symetry_multiplicity' was replaced with
'_atom_site_symmetry_multiplicity' as specified in the replacement
file 'data/replacement-values/replacement_tags.lst'.

Automatic conversion script
Id: cif_correct_tags 9268 2022-04-12 08:56:07Z antanas 
;
_cod_original_sg_symbol_H-M      'R 3 m'
_cod_database_code               4319886