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_7047687
_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_moiety         'C44 H16 F20 N4 S4 Th, 2(C4 H8 O)'
_chemical_formula_sum            'C52 H32 F20 N4 O2 S4 Th'
_chemical_formula_weight         1485.09
_space_group_crystal_system      monoclinic
_space_group_IT_number           15
_space_group_name_Hall           '-C 2yc'
_space_group_name_H-M_alt        'C 1 2/c 1'
_symmetry_space_group_name_Hall  '-C 2yc'
_symmetry_space_group_name_H-M   'C 1 2/c 1'
_atom_sites_solution_hydrogens   geom
_audit_creation_method           SHELXL-2014/7
_audit_update_record
;
2018-05-07 deposited with the CCDC.
2018-09-21 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 114.1892(7)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   26.2472(11)
_cell_length_b                   12.5980(5)
_cell_length_c                   17.2129(7)
_cell_measurement_reflns_used    8199
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      30.49
_cell_measurement_theta_min      2.43
_cell_volume                     5191.9(4)
_computing_cell_refinement       'Bruker SAINT'
_computing_data_collection       'Bruker SMART'
_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 0.996
_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  0.0412
_diffrn_reflns_av_unetI/netI     0.0384
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 0.996
_diffrn_reflns_limit_h_max       37
_diffrn_reflns_limit_h_min       -37
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_k_min       -18
_diffrn_reflns_limit_l_max       24
_diffrn_reflns_limit_l_min       -24
_diffrn_reflns_number            32094
_diffrn_reflns_point_group_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 0.996
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         30.537
_diffrn_reflns_theta_min         1.701
_diffrn_source                   'sealed tube'
_exptl_absorpt_coefficient_mu    3.153
_exptl_absorpt_correction_T_max  0.9187
_exptl_absorpt_correction_T_min  0.6322
_exptl_absorpt_correction_type   numerical
_exptl_absorpt_process_details   'Bruker SAINT (SADABS)'
_exptl_crystal_colour            colourles
_exptl_crystal_density_diffrn    1.900
_exptl_crystal_description       lathe
_exptl_crystal_F_000             2888
_exptl_crystal_size_max          0.270
_exptl_crystal_size_mid          0.110
_exptl_crystal_size_min          0.040
_refine_diff_density_max         1.803
_refine_diff_density_min         -1.063
_refine_diff_density_rms         0.117
_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     421
_refine_ls_number_reflns         7926
_refine_ls_number_restraints     230
_refine_ls_restrained_S_all      1.015
_refine_ls_R_factor_all          0.0349
_refine_ls_R_factor_gt           0.0289
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0390P)^2^] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0648
_refine_ls_wR_factor_ref         0.0669
_reflns_Friedel_coverage         0.000
_reflns_number_gt                7128
_reflns_number_total             7926
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            c8dt02543f2.cif
_cod_data_source_block           ThSCF4bp4THF2_C2c
_cod_depositor_comments
'Adding full bibliography for 7047683--7047687.cif.'
_cod_database_code               7047687
_shelx_shelxl_version_number     2014/7
_shelx_estimated_absorpt_t_min   0.483
_shelx_estimated_absorpt_t_max   0.884
_exptl_absorpt_special_details
;
 The faces used for the numerical absorption correction were:
FACE    1.00  0.00  0.00     0.032
FACE   -1.00  0.00  0.00     0.032
FACE    0.00  1.00  1.00     0.100
FACE    0.00 -1.00 -1.00     0.200
FACE    0.00  1.00 -1.00     0.060
FACE    0.00 -1.00  1.00     0.060
 The mu parameter was refined (Bruker SAINT) to 1.671 mm-1.
;
_shelx_res_checksum              53895