Synthesis, crystal structure, and optical properties of Ba2Cu2ThS5, and electronic structures of Ba2Cu2ThS5 and Ba2Cu2US5
Mesbah, Adel; Lebègue, Sébastien; Klingsporn, Jordan M.; Stojko, Wojciech; Van Duyne, Richard P.; Ibers, James A.; Journal of Solid State Chemistry 200 (2013) 349–353; doi:10.1016/j.jssc.2013.01.016

data_1562707
_publ_section_title
;
 Synthesis, crystal structure, and optical properties of Ba2Cu2ThS5, and
 electronic structures of Ba2Cu2ThS5 and Ba2Cu2US5
;
_journal_name_full               'Journal of Solid State Chemistry'
_journal_page_first              349
_journal_page_last               353
_journal_paper_doi               10.1016/j.jssc.2013.01.016
_journal_volume                  200
_journal_year                    2013
_chemical_formula_sum            'Ba2 Cu2 S5 Th'
_chemical_formula_weight         794.10
_space_group_IT_number           12
_space_group_name_Hall           '-C 2y'
_space_group_name_H-M_alt        'C 1 2/m 1'
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-C 2y'
_symmetry_space_group_name_H-M   'C 1 2/m 1'
_atom_sites_solution_hydrogens   .
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                90.00
_cell_angle_beta                 115.891(4)
_cell_angle_gamma                90.00
_cell_formula_units_Z            2
_cell_length_a                   13.5616(8)
_cell_length_b                   4.1159(2)
_cell_length_c                   9.3548(6)
_cell_measurement_reflns_used    2425
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      69.424
_cell_measurement_theta_min      4.840
_cell_volume                     469.76(5)
_computing_cell_refinement       'SAINT (Bruker, 2009)'
_computing_data_collection       'APEX2 (Bruker, 2009)'
_computing_data_reduction        'SAINT (Bruker, 2009)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 2008)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      100(2)
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.998
_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  0.0432
_diffrn_reflns_av_sigmaI/netI    0.0302
_diffrn_reflns_limit_h_max       22
_diffrn_reflns_limit_h_min       -22
_diffrn_reflns_limit_k_max       6
_diffrn_reflns_limit_k_min       -6
_diffrn_reflns_limit_l_max       15
_diffrn_reflns_limit_l_min       -15
_diffrn_reflns_number            8631
_diffrn_reflns_theta_full        36.41
_diffrn_reflns_theta_max         36.41
_diffrn_reflns_theta_min         2.42
_exptl_absorpt_coefficient_mu    29.513
_exptl_absorpt_correction_T_max  0.5761
_exptl_absorpt_correction_T_min  0.1041
_exptl_absorpt_correction_type   numerical
_exptl_absorpt_process_details   'face indexed (SADABS; Sheldrick, 2008'
_exptl_crystal_colour            orange
_exptl_crystal_density_diffrn    5.614
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       needle
_exptl_crystal_F_000             680
_exptl_crystal_size_max          0.14
_exptl_crystal_size_mid          0.02
_exptl_crystal_size_min          0.02
_refine_diff_density_max         2.252
_refine_diff_density_min         -1.826
_refine_diff_density_rms         0.382
_refine_ls_extinction_coef       0.00166(13)
_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   1.154
_refine_ls_hydrogen_treatment    .
_refine_ls_matrix_type           full
_refine_ls_number_parameters     34
_refine_ls_number_reflns         1268
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.154
_refine_ls_R_factor_all          0.0310
_refine_ls_R_factor_gt           0.0238
_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 
 [1.00000+0.00000exp(0.00(sin\q/\l)^2^)]/ 
   [\s^2^(Fo^2^)+0.0000+0.0000*P+(0.0188P)^2^+0.0000sin\q/\l] 
 where P = 1.00000Fo^2^ + 0.00000Fc^2^ 
;
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0458
_refine_ls_wR_factor_ref         0.0477
_reflns_number_gt                1085
_reflns_number_total             1268
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            JSSC-2013-200-349.cif
_cod_data_source_block           1
_cod_original_sg_symbol_H-M      'C 2/m'
_cod_database_code               1562707