Monomeric thorium chalcogenolates with bipyridine and terpyridine ligands.
Ringgold, Marissa; Wu, Wen; Stuber, Matthew; Kornienko, Anna Y.; Emge, Thomas J.; Brennan, John G.; Dalton transactions (Cambridge, England : 2003) 47 (2018) 14652–14661; doi:10.1039/c8dt02543f

data_7047683
_publ_section_title
;
 Monomeric thorium chalcogenolates with bipyridine and terpyridine
 ligands.
;
_journal_issue                   41
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              14652
_journal_page_last               14661
_journal_paper_doi               10.1039/c8dt02543f
_journal_volume                  47
_journal_year                    2018
_chemical_formula_sum            'C44 H36 N4 S4 Th'
_chemical_formula_weight         981.05
_space_group_crystal_system      monoclinic
_space_group_IT_number           9
_space_group_name_Hall           'C -2yc'
_space_group_name_H-M_alt        'C 1 c 1'
_symmetry_space_group_name_Hall  'C -2yc'
_symmetry_space_group_name_H-M   'C 1 c 1'
_atom_sites_solution_hydrogens   mixed
_audit_creation_method           SHELXL-2016/6
_audit_update_record
;
2018-05-07 deposited with the CCDC.
2018-09-21 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 90.9478(16)
_cell_angle_gamma                90
_cell_formula_units_Z            16
_cell_length_a                   25.4257(12)
_cell_length_b                   25.2741(12)
_cell_length_c                   24.3365(12)
_cell_measurement_reflns_used    3639
_cell_measurement_temperature    120(2)
_cell_measurement_theta_max      23.61
_cell_measurement_theta_min      2.27
_cell_volume                     15636.8(13)
_computing_cell_refinement       'Bruker SAINT'
_computing_data_collection       'Bruker SMART'
_computing_data_reduction        'Bruker SAINT'
_computing_molecular_graphics    'Bruker SHELXTL'
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_computing_structure_solution    'SHELXL-2014/7 (Sheldrick, 2014)'
_diffrn_ambient_temperature      120(2)
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.993
_diffrn_measurement_device_type  'Bruker APEX'
_diffrn_measurement_method       '\w scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0879
_diffrn_reflns_av_unetI/netI     0.1229
_diffrn_reflns_Laue_measured_fraction_full 0.999
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_diffrn_reflns_limit_k_max       30
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_diffrn_reflns_limit_l_max       29
_diffrn_reflns_limit_l_min       -29
_diffrn_reflns_number            65333
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.993
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         25.409
_diffrn_reflns_theta_min         1.136
_diffrn_source                   'sealed tube'
_exptl_absorpt_coefficient_mu    4.066
_exptl_absorpt_correction_T_max  0.0921
_exptl_absorpt_correction_T_min  0.0622
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'Bruker SAINT (SADABS)'
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.667
_exptl_crystal_description       plate
_exptl_crystal_F_000             7712
_exptl_crystal_size_max          .16
_exptl_crystal_size_mid          .16
_exptl_crystal_size_min          .016
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_refine_ls_abs_structure_details
; 
 Refined as an inversion twin. 
;
_refine_ls_abs_structure_Flack   0.508(11)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.958
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_refine_ls_restrained_S_all      0.900
_refine_ls_R_factor_all          0.0957
_refine_ls_R_factor_gt           0.0522
_refine_ls_shift/su_max          0.030
_refine_ls_shift/su_mean         0.002
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0304P)^2^] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1002
_refine_ls_wR_factor_ref         0.1175
_reflns_Friedel_coverage         0.999
_reflns_Friedel_fraction_full    0.999
_reflns_Friedel_fraction_max     0.993
_reflns_number_gt                18504
_reflns_number_total             28537
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            c8dt02543f2.cif
_cod_data_source_block           thsph4bipy2_final_xstl1_Cc
_cod_depositor_comments
'Adding full bibliography for 7047683--7047687.cif.'
_cod_database_code               7047683
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_shelx_res_checksum              27704