An Actinide Metallacyclopropene Complex: Synthesis, Structure, Reactivity, and Computational Studies.
Fang, Bo; Ren, Wenshan; Hou, Guohua; Zi, Guofu; Fang, De-Cai; Maron, Laurent; Walter, Marc D.; Journal of the American Chemical Society  (2014) 141202122629003–; doi:10.1021/ja509770t

data_4123073
_publ_section_title
;
 An Actinide Metallacyclopropene Complex: Synthesis, Structure,
 Reactivity, and Computational Studies.
;
_journal_name_full               'Journal of the American Chemical Society'
_journal_page_first              141202122629003
_journal_paper_doi               10.1021/ja509770t
_journal_year                    2014
_chemical_absolute_configuration ad
_chemical_formula_moiety         'C61 H76 N2 Th'
_chemical_formula_sum            'C61 H76 N2 Th'
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_chemical_name_systematic
; 
 ? 
;
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_symmetry_space_group_name_Hall  'P 2yb'
_symmetry_space_group_name_H-M   'P 1 21 1'
_atom_sites_solution_hydrogens   geom
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_cell_angle_alpha                90
_cell_angle_beta                 93.105(4)
_cell_angle_gamma                90
_cell_formula_units_Z            2
_cell_length_a                   10.420(2)
_cell_length_b                   18.183(4)
_cell_length_c                   13.287(3)
_cell_measurement_reflns_used    3112
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      20.90
_cell_measurement_theta_min      2.24
_cell_volume                     2513.8(9)
_computing_cell_refinement       'Bruker SAINT'
_computing_data_collection       'Bruker APEX2'
_computing_data_reduction        'Bruker SAINT'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
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_computing_structure_solution    'SHELXS-97 (Sheldrick 2008)'
_diffrn_ambient_temperature      100(2)
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_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       '\f and \w scans'
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_exptl_absorpt_correction_type   multi-scan
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_exptl_crystal_description       block
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_refine_diff_density_min         -3.817
_refine_diff_density_rms         0.186
_refine_ls_abs_structure_details
; 
 Flack x determined using 3809 quotients [(I+)-(I-)]/[(I+)+(I-)] 
 (Parsons and Flack (2004), Acta Cryst. A60, s61). 
;
_refine_ls_abs_structure_Flack   0.054(9)
_refine_ls_extinction_method     none
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_refine_ls_matrix_type           full
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_refine_ls_number_restraints     31
_refine_ls_restrained_S_all      1.062
_refine_ls_R_factor_all          0.0793
_refine_ls_R_factor_gt           0.0623
_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^)+2.4748P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1089
_refine_ls_wR_factor_ref         0.1175
_reflns_Friedel_coverage         0.853
_reflns_Friedel_fraction_full    0.924
_reflns_Friedel_fraction_max     0.905
_reflns_number_gt                9828
_reflns_number_total             11925
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            ja509770t_si_002.cif
_cod_data_source_block           compound14
_cod_depositor_comments
;
The following automatic conversions were performed:

'_exptl_absorpt_correction_type' value 'Multi-scan' changed to
'multi-scan' according to
/home/saulius/struct/COD-crude-data--automatic-downloads/rss-feeds/ACS/lib/dictionaries/cif_core.dic
dictionary named 'cif_core.dic' version 2.4.2 from 2011-04-26.

Automatic conversion script
Id: cif_fix_values 2935 2014-11-11 08:27:57Z andrius 
;
_cod_original_cell_volume        2513.6(9)
_cod_database_code               4123073
_shelx_estimated_absorpt_t_min   0.661
_shelx_estimated_absorpt_t_max   0.753
_shelxl_version_number           2013-4
_shelx_res_checksum              99058
_shelx_hkl_checksum              58717