[P2S10]4-: A Novel Polythiophosphate Anion Containing a Tetrasulfide Fragment
Jennifer A. Aitken; Christian Canlas; David P. Weliky; Mercouri G. Kanatzidis; Inorganic Chemistry 40 (2001) 6496–6498; doi:10.1021/ic010664p

data_4320664
_publ_section_title
;
 [P2S10]4-: A Novel Polythiophosphate Anion Containing a Tetrasulfide
 Fragment
;
_journal_name_full               'Inorganic Chemistry'
_journal_page_first              6496
_journal_page_last               6498
_journal_paper_doi               10.1021/ic010664p
_journal_volume                  40
_journal_year                    2001
_chemical_formula_sum            'Cs4 P2 S10'
_chemical_formula_weight         914.18
_chemical_name_systematic
;
?
;
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2ybc'
_symmetry_space_group_name_H-M   'P 1 21/c 1'
_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                 95.0150(10)
_cell_angle_gamma                90.00
_cell_formula_units_Z            6
_cell_length_a                   17.3859(10)
_cell_length_b                   7.1433(4)
_cell_length_c                   24.0212(14)
_cell_measurement_reflns_used    6480
_cell_measurement_temperature    173(2)
_cell_measurement_theta_max      27.14
_cell_measurement_theta_min      1.70
_cell_volume                     2971.8(3)
_computing_cell_refinement       SAINT
_computing_data_collection       SMART
_computing_data_reduction        SAINT
_computing_publication_material  ORTEP
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full 0.985
_diffrn_measured_fraction_theta_max 0.985
_diffrn_measurement_device_type  'Bruker SMART 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  0.0464
_diffrn_reflns_av_sigmaI/netI    0.0541
_diffrn_reflns_limit_h_max       21
_diffrn_reflns_limit_h_min       -22
_diffrn_reflns_limit_k_max       9
_diffrn_reflns_limit_k_min       -8
_diffrn_reflns_limit_l_max       30
_diffrn_reflns_limit_l_min       -29
_diffrn_reflns_number            20444
_diffrn_reflns_theta_full        27.14
_diffrn_reflns_theta_max         27.14
_diffrn_reflns_theta_min         1.70
_exptl_absorpt_coefficient_mu    8.492
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.763774
_exptl_absorpt_correction_type   'empirical SADABS'
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    3.065
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       needle
_exptl_crystal_F_000             2460
_exptl_crystal_size_max          0.4
_exptl_crystal_size_mid          0.1
_exptl_crystal_size_min          0.1
_refine_diff_density_max         1.022
_refine_diff_density_min         -1.316
_refine_diff_density_rms         0.183
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.917
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     216
_refine_ls_number_reflns         6480
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      0.917
_refine_ls_R_factor_all          0.0515
_refine_ls_R_factor_gt           0.0308
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0203P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0536
_refine_ls_wR_factor_ref         0.0571
_reflns_number_gt                4768
_reflns_number_total             6480
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ic010664p.cif
_cod_data_source_block           Cs4P2S10
_cod_database_code               4320664