Cationic Thorium Alkyl Complexes of Rigid NON- and NNN-Donor Ligands: π-Arene Coordination as a Persistent Structural Motif
Cruz, Carlos A.; Emslie, David J. H.; Robertson, Craig M.; Harrington, Laura E.; Jenkins, Hilary A.; Britten, James F.; Organometallics 28 (2009) 1891–; doi:10.1021/om800624t

data_4068292
_publ_section_title
;
 Cationic Thorium Alkyl Complexes of Rigid NON- and NNN-Donor Ligands:
 \p-Arene Coordination as a Persistent Structural Motif
;
_journal_issue                   6
_journal_name_full               Organometallics
_journal_page_first              1891
_journal_paper_doi               10.1021/om800624t
_journal_volume                  28
_journal_year                    2009
_chemical_formula_moiety
'C45 H55 N3 Th, C38 H48 N3 Th, C24 B F20, 0.54(C6 H6), 0.75(C6 H14)''
_chemical_formula_sum            'C114.83 H116.83 B F20 N6 Th2'
_chemical_formula_weight         2435.89
_chemical_name_systematic
;

 ?

;
_space_group_IT_number           14
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_symmetry_space_group_name_Hall  '-P 2yn'
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_atom_sites_solution_secondary   difmap
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_cell_angle_beta                 91.4000(10)
_cell_angle_gamma                90.00
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_cell_length_c                   53.790(3)
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_cell_measurement_temperature    173(2)
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_cell_measurement_theta_min      2.18
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_computing_cell_refinement       'Bruker APEX II'
_computing_data_collection       'Bruker APEX II'
_computing_data_reduction        'Bruker APEX II'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      173(2)
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measurement_device_type  'CCD area detector'
_diffrn_measurement_method       'phi and omega scans'
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_diffrn_radiation_source         'fine-focus sealed tube'
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_diffrn_reflns_limit_h_min       -6
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_diffrn_reflns_limit_l_max       63
_diffrn_reflns_limit_l_min       -63
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_diffrn_reflns_theta_max         25.00
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_exptl_absorpt_coefficient_mu    2.774
_exptl_absorpt_correction_T_max  0.8086
_exptl_absorpt_correction_T_min  0.3376
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   SADABS
_exptl_crystal_colour            colourless
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_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       rod
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_platon_squeeze_details
;
;
_refine_diff_density_max         2.613
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_refine_ls_shift/su_mean         0.002
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.1012P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1906
_refine_ls_wR_factor_ref         0.2049
_reflns_number_gt                13738
_reflns_number_total             19426
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            om800624t_si_005.cif
_cod_data_source_block           cruz23sq
_cod_depositor_comments
;
The following automatic conversions were performed:

'_symmetry_cell_setting' value 'Monoclinic' changed to 'monoclinic'
according to /home/saulius/struct/CIF-dictionaries/cif_core.dic
dictionary named 'cif_core.dic' version 2.4.2 from 2011-04-26.

Automatic conversion script
Id: cif_fix_values 1715 2011-07-08 13:25:40Z adriana 

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_original_cell_volume        11037.5(9)
_cod_original_sg_symbol_H-M      P2(1)/n
_cod_database_code               4068292