K~9~CeP~4~S~16~, a new thiophosphate of cerium with discrete [Ce(PS~4~)~4~]^9{-^} anions
Gauthier, Gilles; Jobic, Stephane; Danaire, Veronique; Brec, Raymond; Evain, Michel; Acta Crystallographica Section C 56 (2000) e117–e117; doi:10.1107/S0108270100003395

data_2010849
_publ_section_title
;
 K~9~CeP~4~S~16~, a new thiophosphate of cerium with discrete
 [Ce(PS~4~)~4~]^9{-^} anions
;
_journal_issue                   4
_journal_name_full               'Acta Crystallographica Section C'
_journal_page_first              e117
_journal_page_last               e117
_journal_paper_doi               10.1107/S0108270100003395
_journal_volume                  56
_journal_year                    2000
_chemical_formula_iupac          'K9 Ce P4 S16'
_chemical_formula_moiety         'Ce K9 P4 S16'
_chemical_formula_sum            'Ce K9 P4 S16'
_chemical_formula_weight         1128.86
_chemical_name_systematic
;
Nonapotassium cerium tetraphosphorus hexadecasulfide
;
_space_group_IT_number           15
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-C 2yc'
_symmetry_space_group_name_H-M   'C 1 2/c 1'
_cell_angle_alpha                90
_cell_angle_beta                 115.360(10)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   20.242(3)
_cell_length_b                   9.7880(10)
_cell_length_c                   17.524(2)
_cell_measurement_reflns_used    2000
_cell_measurement_temperature    300
_cell_measurement_theta_max      24
_cell_measurement_theta_min      2
_cell_volume                     3137.4(7)
_computing_cell_refinement       'IPDS Software'
_computing_data_collection       'IPDS Software (Stoe, 1996)'
_computing_data_reduction        'JANA98 (Petricek & Dusek, 1998)'
_computing_publication_material  JANA98
_computing_structure_refinement  JANA98
_computing_structure_solution    'SIR97 (Altomare et al., 1997)'
_diffrn_measurement_device_type  'IPDS Stoe'
_diffrn_measurement_method       \w
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     .71073
_diffrn_reflns_av_R_equivalents  .0356
_diffrn_reflns_av_sigmaI/netI    .0216
_diffrn_reflns_limit_h_max       26
_diffrn_reflns_limit_h_min       -26
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_l_max       22
_diffrn_reflns_limit_l_min       -22
_diffrn_reflns_number            22263
_diffrn_reflns_theta_max         27.89
_diffrn_reflns_theta_min         2.23
_exptl_absorpt_coefficient_mu    3.911
_exptl_absorpt_correction_T_max  .865
_exptl_absorpt_correction_T_min  .584
_exptl_absorpt_correction_type   analytical
_exptl_absorpt_process_details   '(Becker & Coppens, 1974)'
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    2.389
_exptl_crystal_description       block
_exptl_crystal_F_000             2180
_exptl_crystal_size_max          .20
_exptl_crystal_size_mid          .18
_exptl_crystal_size_min          .07
_refine_diff_density_max         1.15
_refine_diff_density_min         -.98
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_obs   1.06
_refine_ls_goodness_of_fit_ref   1.12
_refine_ls_number_parameters     139
_refine_ls_number_reflns         5481
_refine_ls_R_factor_all          .037
_refine_ls_R_factor_gt           .026
_refine_ls_shift/su_max          .005
_refine_ls_shift/su_mean         .001
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     'w = 1/(\s^2^I+0.001024I^2^)'
_refine_ls_weighting_scheme      sigma
_refine_ls_wR_factor_ref         .061
_reflns_number_gt                4324
_reflns_number_total             5481
_reflns_threshold_expression     F2>2\s(F2)
_cod_data_source_file            qa0232.cif
_cod_data_source_block           I
_cod_original_cell_volume        3137.4(8)
_cod_original_sg_symbol_H-M      'C 2/c'
_cod_original_formula_sum        'Ce1 K9 P4 S16'
_cod_database_code               2010849
_cod_database_fobs_code          2010849