Synthesis, Structure, and Reactivity of the Sterically Crowded Th(3+) Complex (C5Me5)3Th Including Formation of the Thorium Carbonyl, [(C5Me5)3Th(CO)][BPh4].
Langeslay, Ryan R.; Chen, Guo P.; Windorff, Cory J.; Chan, Alan K.; Ziller, Joseph W.; Furche, Filipp; Evans, William J.; Journal of the American Chemical Society 139 (2017) 3387–3398; doi:10.1021/jacs.6b10826

data_4125470
_publ_section_title
;
 Synthesis, Structure, and Reactivity of the Sterically Crowded Th(3+)
 Complex (C5Me5)3Th Including Formation of the Thorium Carbonyl,
 [(C5Me5)3Th(CO)][BPh4].
;
_journal_issue                   9
_journal_name_full               'Journal of the American Chemical Society'
_journal_page_first              3387
_journal_page_last               3398
_journal_paper_doi               10.1021/jacs.6b10826
_journal_volume                  139
_journal_year                    2017
_chemical_formula_sum            'C31 H48 Th'
_chemical_formula_weight         652.73
_chemical_name_systematic
; 
 ? 
;
_space_group_crystal_system      hexagonal
_space_group_IT_number           176
_space_group_name_Hall           '-P 6c'
_space_group_name_H-M_alt        'P 63/m'
_symmetry_space_group_name_Hall  '-P 6c'
_symmetry_space_group_name_H-M   'P 63/m'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
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_cell_angle_beta                 90
_cell_angle_gamma                120
_cell_formula_units_Z            2
_cell_length_a                   10.0524(9)
_cell_length_b                   10.0524(9)
_cell_length_c                   15.4433(15)
_cell_measurement_reflns_used    4483
_cell_measurement_temperature    143(2)
_cell_measurement_theta_max      25.73
_cell_measurement_theta_min      2.34
_cell_volume                     1351.5(2)
_computing_cell_refinement       'Bruker SAINT 8.34a, 2013'
_computing_data_collection       'Bruker APEX2 2013.10-0, 2013'
_computing_data_reduction        'Bruker SAINT 8.34a, 2013'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_computing_structure_refinement  'SHELXL-2014 (Sheldrick, 2014)'
_computing_structure_solution    'Bruker SHELXTL 2013/1'
_diffrn_ambient_temperature      143(2)
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measurement_device_type  'Bruker SMART 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  0.0440
_diffrn_reflns_av_unetI/netI     0.0175
_diffrn_reflns_Laue_measured_fraction_full 0.999
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_diffrn_reflns_limit_h_min       -12
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_diffrn_reflns_limit_l_max       19
_diffrn_reflns_limit_l_min       -19
_diffrn_reflns_number            13670
_diffrn_reflns_point_group_measured_fraction_full 0.999
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_diffrn_reflns_theta_full        25.500
_diffrn_reflns_theta_max         26.364
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_diffrn_source                   'fine-focus sealed tube'
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_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'Bruker SADABS 2012/1'
_exptl_crystal_colour            colorless
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_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    not_measured
_exptl_crystal_description       hexagonal
_exptl_crystal_F_000             648
_exptl_crystal_size_max          0.130
_exptl_crystal_size_mid          0.124
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_refine_ls_extinction_method     none
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_refine_ls_number_reflns         962
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.178
_refine_ls_R_factor_all          0.0469
_refine_ls_R_factor_gt           0.0333
_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^)+(0.0003P)^2^+13.0726P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0690
_refine_ls_wR_factor_ref         0.0840
_reflns_Friedel_coverage         0.000
_reflns_number_gt                815
_reflns_number_total             962
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            ja6b10826_si_002.cif
_cod_data_source_block           rrl18
_cod_depositor_comments
;
The following automatic conversions were performed:

'_exptl_crystal_density_meas' value 'not_measured' was changed to '?'
- the value is perceived as not measured.

Automatic conversion script
Id: cif_fix_values 4973 2017-02-22 13:04:09Z antanas 

 Adding full bibliography for 4125468--4125470.cif.
;
_cod_original_cell_volume        1351.5(3)
_cod_database_code               4125470
_shelx_estimated_absorpt_t_min   0.533
_shelx_estimated_absorpt_t_max   0.838
_shelxl_version_number           2014-3
_shelx_res_checksum              83283
_shelx_hkl_checksum              88135