Reactivity of Organothorium Complexes with TEMPO.
Langeslay, Ryan R.; Walensky, Justin R.; Ziller, Joseph W.; Evans, William J.; Inorganic chemistry 53 (2014) 8455–8463; doi:10.1021/ic501034b

data_4340562
_publ_section_title
;
 Reactivity of Organothorium Complexes with TEMPO.
;
_journal_issue                   16
_journal_name_full               'Inorganic chemistry'
_journal_page_first              8455
_journal_page_last               8463
_journal_paper_doi               10.1021/ic501034b
_journal_volume                  53
_journal_year                    2014
_chemical_formula_sum            'C26 H40 Th'
_chemical_formula_weight         584.62
_chemical_name_systematic
; 
 ? 
;
_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
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-2013
_cell_angle_alpha                90
_cell_angle_beta                 109.9246(7)
_cell_angle_gamma                90
_cell_formula_units_Z            8
_cell_length_a                   16.7329(10)
_cell_length_b                   17.6514(11)
_cell_length_c                   17.0773(11)
_cell_measurement_reflns_used    9834
_cell_measurement_temperature    143(2)
_cell_measurement_theta_max      26.39
_cell_measurement_theta_min      2.39
_cell_volume                     4742.0(5)
_computing_cell_refinement       'Bruker SAINT 7.68a, 2009'
_computing_data_collection       'Bruker APEX2 2011.4-1, 2011'
_computing_data_reduction        'Bruker SAINT 7.68a, 2009'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_computing_structure_refinement  'SHELXL-2013 (Sheldrick, 2013)'
_computing_structure_solution    'Bruker SHELXTL 2013/1'
_diffrn_ambient_temperature      143(2)
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.998
_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  0.0289
_diffrn_reflns_av_unetI/netI     0.0212
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.998
_diffrn_reflns_limit_h_max       20
_diffrn_reflns_limit_h_min       -20
_diffrn_reflns_limit_k_max       22
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_diffrn_reflns_limit_l_max       21
_diffrn_reflns_limit_l_min       -21
_diffrn_reflns_number            50457
_diffrn_reflns_point_group_measured_fraction_full 0.999
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_diffrn_reflns_theta_max         26.400
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_diffrn_source                   'fine-focus sealed tube'
_exptl_absorpt_coefficient_mu    6.297
_exptl_absorpt_correction_T_max  0.7408
_exptl_absorpt_correction_T_min  0.3019
_exptl_absorpt_correction_type   numerical
_exptl_absorpt_process_details   'Bruker SADABS 2008/1'
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.638
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    not_measured
_exptl_crystal_description       prism
_exptl_crystal_F_000             2288
_exptl_crystal_size_max          0.311
_exptl_crystal_size_mid          0.128
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_refine_diff_density_max         1.490
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_refine_diff_density_rms         0.100
_refine_ls_extinction_method     none
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_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     507
_refine_ls_number_reflns         9696
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.021
_refine_ls_R_factor_all          0.0260
_refine_ls_R_factor_gt           0.0205
_refine_ls_shift/su_max          0.005
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0247P)^2^+7.2219P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0474
_refine_ls_wR_factor_ref         0.0493
_reflns_Friedel_coverage         0.000
_reflns_number_gt                8656
_reflns_number_total             9696
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            ic501034b_si_002.cif
_cod_data_source_block           rrl5
_cod_depositor_comments
;Adding full bibliography for 4340558--4340566.cif.

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 3008 2015-01-20 13:52:24Z robertas 
;
_cod_database_code               4340562
_shelx_estimated_absorpt_t_min   0.245
_shelx_estimated_absorpt_t_max   0.660
_shelxl_version_number           2013-3
_shelx_res_checksum              47147
_shelx_hkl_checksum              59624