Crystal Structure and Physical Properties of a New CuTi2S4 Modification in Comparison to the Thiospinel
Navid Soheilnia; Katja M. Kleinke; Enkhtsetseg Dashjav; Heather L. Cuthbert; John E. Greedan; Holger Kleinke; Inorganic Chemistry 43 (2004) 6473–6478; doi:10.1021/ic0495113

data_4311684
_publ_section_title
;
 Crystal Structure and Physical Properties of a New CuTi2S4 Modification
 in Comparison to the Thiospinel
;
_journal_name_full               'Inorganic Chemistry'
_journal_page_first              6473
_journal_page_last               6478
_journal_paper_doi               10.1021/ic0495113
_journal_volume                  43
_journal_year                    2004
_chemical_formula_sum            'Cu S4 Ti2'
_chemical_formula_weight         287.58
_chemical_name_systematic
; 
 ? 
;
_space_group_IT_number           227
_symmetry_cell_setting           cubic
_symmetry_space_group_name_Hall  '-F 4vw 2vw 3'
_symmetry_space_group_name_H-M   'F d -3 m :2'
_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                90.00
_cell_formula_units_Z            8
_cell_length_a                   10.0059(7)
_cell_length_b                   10.0059(7)
_cell_length_c                   10.0059(7)
_cell_measurement_temperature    293(2)
_cell_volume                     1001.77(12)
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full 0.955
_diffrn_measured_fraction_theta_max 0.955
_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  0.0213
_diffrn_reflns_av_sigmaI/netI    0.0186
_diffrn_reflns_limit_h_max       4
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_k_max       4
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_l_max       13
_diffrn_reflns_limit_l_min       -12
_diffrn_reflns_number            757
_diffrn_reflns_theta_full        34.86
_diffrn_reflns_theta_max         34.86
_diffrn_reflns_theta_min         3.53
_exptl_absorpt_coefficient_mu    8.807
_exptl_absorpt_correction_T_max  1.00
_exptl_absorpt_correction_T_min  0.87
_exptl_absorpt_correction_type   sadabs
_exptl_crystal_colour            black
_exptl_crystal_density_diffrn    3.814
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             1096
_exptl_crystal_size_max          0.040
_exptl_crystal_size_mid          0.033
_exptl_crystal_size_min          0.030
_refine_diff_density_max         0.449
_refine_diff_density_min         -0.513
_refine_diff_density_rms         0.146
_refine_ls_extinction_coef       0.0003(2)
_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   1.322
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     8
_refine_ls_number_reflns         126
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.322
_refine_ls_R_factor_all          0.0225
_refine_ls_R_factor_gt           0.0209
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0268P)^2^+1.1285P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0550
_refine_ls_wR_factor_ref         0.0562
_reflns_number_gt                116
_reflns_number_total             126
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ic0495113si20040414_120516.cif
_cod_data_source_block           CuTi2S4_cubic_spinel
_cod_original_sg_symbol_H-M      'F d -3 m'
_cod_database_code               4311684