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_7047686
_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            'C49 H41 N5 Se4 Th'
_chemical_formula_weight         1247.75
_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'
_symmetry_space_group_name_Hall  '-P 2ybc'
_symmetry_space_group_name_H-M   'P 1 21/c 1'
_atom_sites_solution_hydrogens   geom
_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
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_cell_angle_gamma                90
_cell_formula_units_Z            4
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_cell_length_c                   22.815(3)
_cell_measurement_reflns_used    6960
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      27.25
_cell_measurement_theta_min      2.23
_cell_volume                     4434.4(9)
_computing_cell_refinement       'Bruker SAINT'
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_computing_structure_solution    'SHELXL-2014/7 (Sheldrick, 2014)'
_diffrn_ambient_temperature      100(2)
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measurement_device_type  'Bruker APEX'
_diffrn_measurement_method       '\w scans'
_diffrn_radiation_type           MoK\a
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_diffrn_reflns_av_unetI/netI     0.0564
_diffrn_reflns_Laue_measured_fraction_full 1.000
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_diffrn_reflns_limit_h_max       26
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_diffrn_reflns_point_group_measured_fraction_full 1.000
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_diffrn_reflns_theta_max         27.482
_diffrn_reflns_theta_min         1.818
_diffrn_source                   'sealed tube'
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_exptl_absorpt_correction_T_min  0.1461
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'Bruker SAINT (SADABS)'
_exptl_crystal_colour            orange
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_exptl_crystal_description       rod
_exptl_crystal_F_000             2384
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_refine_ls_matrix_type           full
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_refine_ls_number_reflns         10171
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_refine_ls_restrained_S_all      1.030
_refine_ls_R_factor_all          0.0572
_refine_ls_R_factor_gt           0.0404
_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^)+(0.0384P)^2^+9.9956P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0879
_refine_ls_wR_factor_ref         0.0952
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_reflns_number_gt                8104
_reflns_number_total             10171
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            c8dt02543f2.cif
_cod_data_source_block           ThSePh4bipy2_P21c
_cod_depositor_comments
'Adding full bibliography for 7047683--7047687.cif.'
_cod_original_cell_volume        4434.5(9)
_cod_database_code               7047686
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_shelx_res_checksum              82907