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_4311685
_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           166
_symmetry_cell_setting           trigonal
_symmetry_space_group_name_Hall  '-R 3 2"'
_symmetry_space_group_name_H-M   'R -3 m :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            12
_cell_length_a                   7.0242(4)
_cell_length_b                   7.0242(4)
_cell_length_c                   34.834(4)
_cell_measurement_temperature    293(2)
_cell_volume                     1488.4(2)
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full 0.804
_diffrn_measured_fraction_theta_max 0.804
_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  0.0357
_diffrn_reflns_av_sigmaI/netI    0.0306
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_h_min       -6
_diffrn_reflns_limit_k_max       4
_diffrn_reflns_limit_k_min       -10
_diffrn_reflns_limit_l_max       37
_diffrn_reflns_limit_l_min       -36
_diffrn_reflns_number            2505
_diffrn_reflns_theta_full        33.15
_diffrn_reflns_theta_max         33.15
_diffrn_reflns_theta_min         3.40
_exptl_absorpt_coefficient_mu    8.891
_exptl_absorpt_correction_T_max  1.00
_exptl_absorpt_correction_T_min  0.86
_exptl_absorpt_correction_type   sadabs
_exptl_crystal_colour            black
_exptl_crystal_density_diffrn    3.850
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       plate
_exptl_crystal_F_000             1644
_exptl_crystal_size_max          0.050
_exptl_crystal_size_mid          0.035
_exptl_crystal_size_min          0.030
_refine_diff_density_max         0.786
_refine_diff_density_min         -0.893
_refine_diff_density_rms         0.173
_refine_ls_extinction_coef       0.00029(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   1.038
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     36
_refine_ls_number_reflns         619
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.038
_refine_ls_R_factor_all          0.0392
_refine_ls_R_factor_gt           0.0322
_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^)+(0.0225P)^2^+14.3484P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0657
_refine_ls_wR_factor_ref         0.0686
_reflns_number_gt                528
_reflns_number_total             619
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ic0495113si20040414_120533.cif
_cod_data_source_block           CuTi2S4_rhombohedral
_cod_original_sg_symbol_H-M      'R -3 m'
_cod_database_code               4311685