The two-dimensional thiophosphate CsCrP~2~S~7~
Kim, Kyounghee; Na, Jooran; Yun, Hoseop; Acta Crystallographica Section E 66 (2010) i65–; doi:10.1107/S1600536810030655

data_2228057
_publ_section_title
;
 The two-dimensional thiophosphate CsCrP~2~S~7~
;
_journal_coeditor_code           WM2382
_journal_issue                   9
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              i65
_journal_paper_doi               10.1107/S1600536810030655
_journal_volume                  66
_journal_year                    2010
_chemical_formula_iupac          'Cr Cs P2 S7'
_chemical_formula_sum            'Cr Cs P2 S7'
_chemical_formula_weight         471.34
_chemical_name_systematic
;
caesium chromium(III) heptathiodiphosphate(V)
;
_space_group_IT_number           5
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  'C 2y'
_symmetry_space_group_name_H-M   'C 1 2 1'
_audit_creation_method           'WinGX routine CIF_UPDATE'
_cell_angle_alpha                90
_cell_angle_beta                 97.572(3)
_cell_angle_gamma                90
_cell_formula_units_Z            2
_cell_length_a                   8.5867(7)
_cell_length_b                   9.5461(7)
_cell_length_c                   6.7504(6)
_cell_measurement_reflns_used    10764
_cell_measurement_temperature    290.0(10)
_cell_measurement_theta_max      27.51
_cell_measurement_theta_min      3.04
_cell_volume                     548.50(8)
_computing_cell_refinement       'RAPID-AUTO (Rigaku, 2006)'
_computing_data_collection       'RAPID-AUTO (Rigaku, 2006)'
_computing_data_reduction        'RAPID-AUTO (Rigaku, 2006)'
_computing_molecular_graphics
'locally modified version of ORTEP (Johnson, 1965)'
_computing_publication_material  'WinGX (Farrugia, 1999)'
_computing_structure_refinement  'SHELXL97 (Sheldrick, 2008)'
_computing_structure_solution    'SHELXS97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      290.0(10)
_diffrn_measured_fraction_theta_full 1
_diffrn_measured_fraction_theta_max 1
_diffrn_measurement_device_type  'Rigaku R-AXIS RAPID'
_diffrn_measurement_method       \w
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.039
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_l_max       8
_diffrn_reflns_limit_l_min       -8
_diffrn_reflns_number            2714
_diffrn_reflns_theta_full        27.45
_diffrn_reflns_theta_max         27.45
_diffrn_reflns_theta_min         3.04
_diffrn_standards_decay_%        0
_diffrn_standards_interval_count 0
_diffrn_standards_interval_time  0
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    5.872
_exptl_absorpt_correction_T_max  1.000
_exptl_absorpt_correction_T_min  0.6078
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(ABSCOR; Higashi, 1995)'
_exptl_crystal_colour            'dark brown'
_exptl_crystal_density_diffrn    2.854
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       needle
_exptl_crystal_F_000             442
_exptl_crystal_size_max          0.14
_exptl_crystal_size_mid          0.02
_exptl_crystal_size_min          0.02
_refine_diff_density_max         1.011
_refine_diff_density_min         -1.086
_refine_ls_abs_structure_details 'Flack (1983), 593 Friedel pairs'
_refine_ls_abs_structure_Flack   -0.01(3)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.178
_refine_ls_matrix_type           full
_refine_ls_number_parameters     52
_refine_ls_number_reflns         1268
_refine_ls_number_restraints     1
_refine_ls_restrained_S_all      1.178
_refine_ls_R_factor_gt           0.0288
_refine_ls_shift/su_max          0
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0208P)^2^+0.2322P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_ref         0.0732
_reflns_number_gt                1052
_reflns_number_total             1268
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            wm2382.cif
_cod_data_source_block           I
_cod_original_sg_symbol_H-M      'C 2'
_cod_database_code               2228057
_cod_database_fobs_code          2228057