Thorium Compounds with Bonds to Sulfur or Selenium: Synthesis, Structure, and Thermolysis.
Rehe, David; Kornienko, Anna Y.; Emge, Thomas J.; Brennan, John G.; Inorganic chemistry 55 (2016) 6961–6967; doi:10.1021/acs.inorgchem.6b00645

data_4347807
_publ_section_title
;
 Thorium Compounds with Bonds to Sulfur or Selenium: Synthesis, Structure,
 and Thermolysis.
;
_journal_issue                   14
_journal_name_full               'Inorganic chemistry'
_journal_page_first              6961
_journal_page_last               6967
_journal_paper_doi               10.1021/acs.inorgchem.6b00645
_journal_volume                  55
_journal_year                    2016
_chemical_formula_sum            'C44 H40 N4 S4 Th'
_chemical_formula_weight         985.08
_space_group_crystal_system      monoclinic
_space_group_IT_number           13
_space_group_name_Hall           '-P 2yac'
_space_group_name_H-M_alt        'P 1 2/n 1'
_atom_sites_solution_hydrogens   geom
_audit_creation_method           SHELXL-2013
_cell_angle_alpha                90
_cell_angle_beta                 100.9857(9)
_cell_angle_gamma                90
_cell_formula_units_Z            2
_cell_length_a                   10.5686(5)
_cell_length_b                   12.0162(6)
_cell_length_c                   16.5583(8)
_cell_measurement_reflns_used    6820
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      32.44
_cell_measurement_theta_min      2.51
_cell_volume                     2064.28(17)
_computing_cell_refinement       'Bruker SAINT'
_computing_data_collection       'Bruker APEX2'
_computing_data_reduction        'Bruker SAINT'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_computing_structure_refinement  'SHELXL-2013 (Sheldrick, 2013)'
_computing_structure_solution    'SHELXS-97 (Sheldrick 2008)'
_diffrn_ambient_temperature      100(2)
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       '\f and \w scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0345
_diffrn_reflns_av_unetI/netI     0.0333
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 0.998
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_k_min       -17
_diffrn_reflns_limit_l_max       24
_diffrn_reflns_limit_l_min       -24
_diffrn_reflns_number            26924
_diffrn_reflns_point_group_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 0.998
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         31.504
_diffrn_reflns_theta_min         1.695
_exptl_absorpt_coefficient_mu    3.850
_exptl_absorpt_correction_T_max  0.7464
_exptl_absorpt_correction_T_min  0.6165
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'Bruker SAINT (SADABS)'
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.585
_exptl_crystal_description       lathe
_exptl_crystal_F_000             972
_exptl_crystal_size_max          0.260
_exptl_crystal_size_mid          0.110
_exptl_crystal_size_min          0.060
_refine_diff_density_max         1.834
_refine_diff_density_min         -0.426
_refine_diff_density_rms         0.123
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.009
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     240
_refine_ls_number_reflns         6881
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.009
_refine_ls_R_factor_all          0.0368
_refine_ls_R_factor_gt           0.0264
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0320P)^2^+0.5000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0573
_refine_ls_wR_factor_ref         0.0607
_reflns_Friedel_coverage         0.000
_reflns_number_gt                5691
_reflns_number_total             6881
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            ic6b00645_si_001.cif
_cod_data_source_block           thsph_P2n
_cod_original_sg_symbol_H-M      'P 2/n'
_cod_database_code               4347807
_shelx_estimated_absorpt_t_min   0.434
_shelx_estimated_absorpt_t_max   0.802
_shelxl_version_number           2013-4
_shelx_res_checksum              53921
_shelx_hkl_checksum              54172