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_4347810
_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         'C44 H20 F20 N4 Se4 Th, 1.5(N C5 H5)'
_chemical_formula_sum            'C51.5 H27.5 F20 N5.5 Se4 Th'
_chemical_formula_weight         1651.17
_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_Hall           '-P 1'
_space_group_name_H-M_alt        'P -1'
_atom_sites_solution_hydrogens   geom
_audit_creation_method           SHELXL-2014/7
_cell_angle_alpha                102.617(4)
_cell_angle_beta                 100.856(4)
_cell_angle_gamma                114.210(4)
_cell_formula_units_Z            2
_cell_length_a                   12.443(3)
_cell_length_b                   13.492(3)
_cell_length_c                   18.832(4)
_cell_measurement_reflns_used    6844
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      30.49
_cell_measurement_theta_min      2.22
_cell_volume                     2673.1(11)
_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 0.999
_diffrn_measured_fraction_theta_max 0.986
_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  0.0800
_diffrn_reflns_av_unetI/netI     0.1183
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.986
_diffrn_reflns_limit_h_max       17
_diffrn_reflns_limit_h_min       -16
_diffrn_reflns_limit_k_max       18
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_diffrn_reflns_limit_l_max       25
_diffrn_reflns_limit_l_min       -25
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_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.986
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         29.257
_diffrn_reflns_theta_min         1.753
_exptl_absorpt_coefficient_mu    5.625
_exptl_absorpt_correction_T_max  0.4318
_exptl_absorpt_correction_T_min  0.2437
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'Bruker SAINT (TWINABS)'
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    2.051
_exptl_crystal_description       lathe
_exptl_crystal_F_000             1562
_exptl_crystal_size_max          0.60
_exptl_crystal_size_mid          0.40
_exptl_crystal_size_min          0.15
_refine_diff_density_max         2.667
_refine_diff_density_min         -2.334
_refine_diff_density_rms         0.170
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.816
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     739
_refine_ls_number_reflns         14348
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      0.816
_refine_ls_R_factor_all          0.0587
_refine_ls_R_factor_gt           0.0406
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0010P)^2^] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0800
_refine_ls_wR_factor_ref         0.0836
_reflns_Friedel_coverage         0.000
_reflns_number_gt                10629
_reflns_number_total             14348
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            ic6b00645_si_001.cif
_cod_data_source_block           thsecf_P-1
_cod_original_cell_volume        2673.1(10)
_cod_database_code               4347810
_shelx_shelxl_version_number     2014/7
_shelx_res_checksum              27820
_shelx_hkl_checksum              51556