Rb(3)Ti(3)(P(4)S(13))(PS(4))(3) and Cs(2)Ti(2)(P(2)S(8))(PS(4))(2): two polar titanium thiophosphates with complex one-dimensional tunnels.
Wu, Yuandong; Bensch, Wolfgang; Inorganic chemistry 46 (2007) 6170–6177; doi:10.1021/ic700478r

data_4339048
_publ_section_title
;
 Rb(3)Ti(3)(P(4)S(13))(PS(4))(3) and Cs(2)Ti(2)(P(2)S(8))(PS(4))(2): two
 polar titanium thiophosphates with complex one-dimensional tunnels.
;
_journal_issue                   15
_journal_name_full               'Inorganic chemistry'
_journal_page_first              6170
_journal_page_last               6177
_journal_paper_doi               10.1021/ic700478r
_journal_volume                  46
_journal_year                    2007
_chemical_formula_moiety         'P4 S16 Ti2, 2(Cs)'
_chemical_formula_sum            'Cs2 P4 S16 Ti2'
_chemical_formula_weight         998.46
_space_group_IT_number           9
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  'C -2yc'
_symmetry_space_group_name_H-M   'C 1 c 1'
_atom_sites_solution_hydrogens   none
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_date             2006-11-20T09:21:28_00:00
_audit_creation_method           SHELXL-97
_cell_angle_alpha                90.00
_cell_angle_beta                 98.785(7)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   21.9709(14)
_cell_length_b                   6.9093(3)
_cell_length_c                   17.1489(10)
_cell_measurement_reflns_used    8000
_cell_measurement_temperature    220(2)
_cell_measurement_theta_max      28.05
_cell_measurement_theta_min      2.4
_cell_volume                     2572.7(3)
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_diffrn_ambient_temperature      220(2)
_diffrn_detector_area_resol_mean 0
_diffrn_measured_fraction_theta_full 0.980
_diffrn_measured_fraction_theta_max 0.980
_diffrn_measurement_device_type  'Stoe Imaging Diffraction System'
_diffrn_measurement_method       '\f scans'
_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  0.0486
_diffrn_reflns_av_sigmaI/netI    0.0487
_diffrn_reflns_limit_h_max       28
_diffrn_reflns_limit_h_min       -28
_diffrn_reflns_limit_k_max       9
_diffrn_reflns_limit_k_min       -9
_diffrn_reflns_limit_l_max       22
_diffrn_reflns_limit_l_min       -22
_diffrn_reflns_number            12064
_diffrn_reflns_theta_full        28.03
_diffrn_reflns_theta_max         28.03
_diffrn_reflns_theta_min         2.81
_diffrn_standards_decay_%        none
_diffrn_standards_interval_count 0
_diffrn_standards_interval_time  0
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    4.949
_exptl_absorpt_correction_T_max  0.5467
_exptl_absorpt_correction_T_min  0.4496
_exptl_absorpt_correction_type   numerical
_exptl_absorpt_process_details   X-Shape
_exptl_crystal_colour            black
_exptl_crystal_density_diffrn    2.578
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       polyhedron
_exptl_crystal_F_000             1880
_exptl_crystal_size_max          0.12
_exptl_crystal_size_mid          0.08
_exptl_crystal_size_min          0.05
_refine_diff_density_max         0.994
_refine_diff_density_min         -0.818
_refine_diff_density_rms         0.149
_refine_ls_abs_structure_details 'Flack H D (1983), Acta Cryst. A39, 876-881'
_refine_ls_abs_structure_Flack   -0.018(14)
_refine_ls_extinction_coef       0.00119(7)
_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   0.973
_refine_ls_hydrogen_treatment    none
_refine_ls_matrix_type           full
_refine_ls_number_parameters     218
_refine_ls_number_reflns         5880
_refine_ls_number_restraints     2
_refine_ls_restrained_S_all      0.973
_refine_ls_R_factor_all          0.0414
_refine_ls_R_factor_gt           0.0337
_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^)+(0.0479P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0771
_refine_ls_wR_factor_ref         0.0801
_reflns_number_gt                5156
_reflns_number_total             5880
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            wu616.cif
_cod_data_source_block           wu616
_cod_original_sg_symbol_H-M      'C c'
_cod_database_code               4339048