Polar Titanium Polychalcogenides: Syntheses and Characterization of Cs6Ti6S27, Cs4BaTi6Se27, Rb5AgTi6Se27, and Cs5AgTi6Se27
Fu Qiang Huang; James A. Ibers; Inorganic Chemistry 40 (2001) 865–869; doi:10.1021/ic000843r

data_4319306
_publ_section_title
;
 Polar Titanium Polychalcogenides: Syntheses and Characterization of
 Cs6Ti6S27, Cs4BaTi6Se27, Rb5AgTi6Se27, and Cs5AgTi6Se27
;
_journal_name_full               'Inorganic Chemistry'
_journal_page_first              865
_journal_page_last               869
_journal_paper_doi               10.1021/ic000843r
_journal_volume                  40
_journal_year                    2001
_chemical_formula_sum            'Cs6 S27 Ti6'
_chemical_formula_weight         1950.48
_chemical_name_systematic
; 
 ? 
;
_space_group_IT_number           146
_symmetry_cell_setting           hexagonal
_symmetry_space_group_name_Hall  'R 3'
_symmetry_space_group_name_H-M   'R 3 :H'
_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                120.00
_cell_formula_units_Z            3
_cell_length_a                   13.5203(8)
_cell_length_b                   13.5203(8)
_cell_length_c                   19.7843(11)
_cell_measurement_temperature    153(2)
_cell_volume                     3132.0(3)
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      153(2)
_diffrn_measured_fraction_theta_full 0.959
_diffrn_measured_fraction_theta_max 0.959
_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  0.0233
_diffrn_reflns_av_sigmaI/netI    0.0181
_diffrn_reflns_limit_h_max       17
_diffrn_reflns_limit_h_min       -17
_diffrn_reflns_limit_k_max       18
_diffrn_reflns_limit_k_min       -18
_diffrn_reflns_limit_l_max       26
_diffrn_reflns_limit_l_min       -26
_diffrn_reflns_number            12457
_diffrn_reflns_theta_full        28.65
_diffrn_reflns_theta_max         28.65
_diffrn_reflns_theta_min         2.02
_exptl_absorpt_coefficient_mu    7.606
_exptl_absorpt_correction_T_max  0.601
_exptl_absorpt_correction_T_min  0.247
_exptl_crystal_density_diffrn    3.102
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             2682
_exptl_crystal_size_max          0.232
_exptl_crystal_size_mid          0.102
_exptl_crystal_size_min          0.104
_refine_diff_density_max         1.477
_refine_diff_density_min         -0.454
_refine_diff_density_rms         0.114
_refine_ls_abs_structure_details 'Flack H D (1983), Acta Cryst. A39, 876-881'
_refine_ls_abs_structure_Flack   0.478(9)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.905
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     118
_refine_ls_number_reflns         3335
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      0.905
_refine_ls_R_factor_all          0.0169
_refine_ls_R_factor_gt           0.0167
_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 
 [1.00000+0.00000exp(0.00(sin\q/\l)^2^)]/ 
   [\s^2^(Fo^2^)+0.0000+0.0000*P+(0.0400P)^2^+0.0000sin\q/\l] 
 where P = 1.00000Fo^2^ + 0.00000Fc^2^ 
;
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0451
_refine_ls_wR_factor_ref         0.0452
_reflns_number_gt                3317
_reflns_number_total             3335
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ic000843r_3.cif
_cod_data_source_block           final
_cod_original_sg_symbol_H-M      'R 3'
_cod_database_code               4319306