Ba2An(S2)2S2 (An = U, Th): Syntheses, Structures, Optical, and Electronic Properties
Adel Mesbah; Emilie Ringe; Sébastien Lebègue; Richard P. Van Duyne; James A. Ibers; Inorganic Chemistry 51 (2012) 13390–13395; doi:10.1021/ic302223m

data_4331366
_publ_contact_author_address
'Department of Chemistry, Northwestern University, Evanston, IL, United States'
_publ_contact_author_email       ibers@chem.northwestern.edu
_publ_contact_author_fax         '+1 847 491 7713'
_publ_contact_author_name        'professor James A. Ibers '
_publ_contact_author_phone       '+1 847 467 1798'
_publ_section_title
;
 Ba2An(S2)2S2 (An = U, Th): Syntheses, Structures, Optical, and Electronic
 Properties
;
_journal_name_full               'Inorganic Chemistry'
_journal_page_first              13390
_journal_page_last               13395
_journal_paper_doi               10.1021/ic302223m
_journal_volume                  51
_journal_year                    2012
_chemical_formula_sum            'Ba2 S6 Th'
_chemical_formula_weight         699.08
_chemical_name_common            Ba2ThS6
_chemical_name_systematic
; 
 ? 
;
_space_group_IT_number           137
_symmetry_cell_setting           tetragonal
_symmetry_space_group_name_Hall  '-P 4ac 2a'
_symmetry_space_group_name_H-M   'P 42/n m c :2'
_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            2
_cell_length_a                   5.4810(2)
_cell_length_b                   5.4810(2)
_cell_length_c                   15.9860(6)
_cell_measurement_reflns_used    1867
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      30.46
_cell_measurement_theta_min      2.55
_cell_volume                     480.24(3)
_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 1.000
_diffrn_measured_fraction_theta_max 1.000
_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  0.0503
_diffrn_reflns_av_sigmaI/netI    0.0143
_diffrn_reflns_limit_h_max       7
_diffrn_reflns_limit_h_min       -7
_diffrn_reflns_limit_k_max       7
_diffrn_reflns_limit_k_min       -7
_diffrn_reflns_limit_l_max       22
_diffrn_reflns_limit_l_min       -22
_diffrn_reflns_number            10180
_diffrn_reflns_theta_full        30.46
_diffrn_reflns_theta_max         30.46
_diffrn_reflns_theta_min         2.55
_exptl_absorpt_coefficient_mu    24.776
_exptl_absorpt_correction_T_max  0.514
_exptl_absorpt_correction_T_min  0.377
_exptl_absorpt_correction_type   numerical
_exptl_absorpt_process_details   'face indexed (SADABS; Sheldrick, 2008'
_exptl_crystal_density_diffrn    4.834
_exptl_crystal_F_000             596
_exptl_crystal_size_max          0.05
_exptl_crystal_size_mid          0.05
_exptl_crystal_size_min          0.03
_refine_diff_density_max         1.579
_refine_diff_density_min         -0.820
_refine_diff_density_rms         0.209
_refine_ls_extinction_coef       0.00074(17)
_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   1.160
_refine_ls_matrix_type           full
_refine_ls_number_parameters     18
_refine_ls_number_reflns         438
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.160
_refine_ls_R_factor_all          0.0270
_refine_ls_R_factor_gt           0.0187
_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+(0.0183P)^2^+0.0000sin\q/\l] 
 where P = 1.00000Fo^2^ + 0.00000Fc^2^ 
;
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0378
_refine_ls_wR_factor_ref         0.0401
_reflns_number_gt                363
_reflns_number_total             438
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ic302223m_si_002_1.cif
_cod_data_source_block           Ba2ThS6
_cod_original_sg_symbol_H-M      'P 42/n m c'
_cod_database_code               4331366