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_4347809
_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_moiety         'C39 H35 N3 Se4 Th, 0.5(N C5 H5)'
_chemical_formula_sum            'C41.5 H37.5 N3.5 Se4 Th'
_chemical_formula_weight         1133.13
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_Hall           '-P 2ybc'
_space_group_name_H-M_alt        'P 1 21/c 1'
_atom_sites_solution_hydrogens   geom
_audit_creation_method           SHELXL-2014/7
_cell_angle_alpha                90
_cell_angle_beta                 119.588(2)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   19.890(3)
_cell_length_b                   11.7512(11)
_cell_length_c                   19.6684(18)
_cell_measurement_reflns_used    7259
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      29.02
_cell_measurement_theta_min      2.38
_cell_volume                     3997.6(8)
_computing_cell_refinement       'Bruker SAINT'
_computing_data_collection       'Bruker SMART APEX'
_computing_data_reduction        'Bruker SAINT'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2014)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      100(2)
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measurement_device_type  'Bruker SMART APEX CCD'
_diffrn_measurement_method       '\f and \w scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0762
_diffrn_reflns_av_unetI/netI     0.0714
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 0.999
_diffrn_reflns_limit_h_max       26
_diffrn_reflns_limit_h_min       -26
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_l_max       26
_diffrn_reflns_limit_l_min       -26
_diffrn_reflns_number            41958
_diffrn_reflns_point_group_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 0.999
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         28.698
_diffrn_reflns_theta_min         2.071
_exptl_absorpt_coefficient_mu    7.405
_exptl_absorpt_correction_T_max  0.8660
_exptl_absorpt_correction_T_min  0.2003
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'Bruker SAINT (SADABS)'
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.883
_exptl_crystal_description       plate
_exptl_crystal_F_000             2148
_exptl_crystal_size_max          0.320
_exptl_crystal_size_mid          0.190
_exptl_crystal_size_min          0.020
_refine_diff_density_max         3.020
_refine_diff_density_min         -1.823
_refine_diff_density_rms         0.214
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.005
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     448
_refine_ls_number_reflns         10315
_refine_ls_number_restraints     776
_refine_ls_restrained_S_all      0.977
_refine_ls_R_factor_all          0.0643
_refine_ls_R_factor_gt           0.0418
_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^)+(0.0500P)^2^] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0934
_refine_ls_wR_factor_ref         0.1037
_reflns_Friedel_coverage         0.000
_reflns_number_gt                7885
_reflns_number_total             10315
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            ic6b00645_si_001.cif
_cod_data_source_block           thsephpy_P21c
_cod_original_cell_volume        3997.6(7)
_cod_original_sg_symbol_H-M      'P 21/c'
_cod_database_code               4347809
_shelx_shelxl_version_number     2014/7
_shelx_estimated_absorpt_t_min   0.200
_shelx_estimated_absorpt_t_max   0.866
_shelx_res_checksum              37759
_shelx_hkl_checksum              55814