New potassium bismuth thiophosphates including the modulated K(1.5)Bi(2.5)(PS4)(3).
Gave, Matthew A.; Weliky, David P.; Kanatzidis, Mercouri G.; Inorganic chemistry 46 (2007) 11063–11074; doi:10.1021/ic701211a

data_4339177
_publ_section_title
;
 New potassium bismuth thiophosphates including the modulated
 K(1.5)Bi(2.5)(PS4)(3).
;
_journal_issue                   26
_journal_name_full               'Inorganic chemistry'
_journal_page_first              11063
_journal_page_last               11074
_journal_paper_doi               10.1021/ic701211a
_journal_volume                  46
_journal_year                    2007
_chemical_formula_sum            'Bi3 K3 P4 S16'
_chemical_formula_weight         1381.08
_chemical_name_systematic
; 
 ? 
;
_space_group_IT_number           130
_symmetry_space_group_name_Hall  '-P 4a 2ac'
_symmetry_space_group_name_H-M   'P 4/n c c :2'
_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                90.00
_cell_formula_units_Z            8
_cell_length_a                   21.0116(8)
_cell_length_b                   21.0116(8)
_cell_length_c                   13.3454(10)
_cell_measurement_temperature    273(2)
_cell_volume                     5891.8(5)
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      273(2)
_diffrn_measured_fraction_theta_full 0.977
_diffrn_measured_fraction_theta_max 0.977
_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  0.1423
_diffrn_reflns_av_sigmaI/netI    0.0705
_diffrn_reflns_limit_h_max       27
_diffrn_reflns_limit_h_min       -27
_diffrn_reflns_limit_k_max       27
_diffrn_reflns_limit_k_min       -27
_diffrn_reflns_limit_l_max       17
_diffrn_reflns_limit_l_min       -17
_diffrn_reflns_number            61112
_diffrn_reflns_theta_full        28.26
_diffrn_reflns_theta_max         28.26
_diffrn_reflns_theta_min         1.37
_exptl_absorpt_coefficient_mu    19.648
_exptl_crystal_density_diffrn    3.114
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             4976
_refine_diff_density_max         4.285
_refine_diff_density_min         -2.150
_refine_diff_density_rms         0.467
_refine_ls_extinction_coef       0.00034(6)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc^2^\l^3^/sin(2\q)]^-1/4^
_refine_ls_extinction_method     SHELXL
_refine_ls_goodness_of_fit_ref   1.049
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     121
_refine_ls_number_reflns         3575
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.049
_refine_ls_R_factor_all          0.1220
_refine_ls_R_factor_gt           0.0674
_refine_ls_shift/su_max          2.091
_refine_ls_shift/su_mean         0.017
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.1119P)^2^+185.0633P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1771
_refine_ls_wR_factor_ref         0.2092
_reflns_number_gt                2313
_reflns_number_total             3575
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ic701211a-file002.cif
_cod_data_source_block           p4_ncc
_cod_database_code               4339177