The Effect of a 3-Benzyl Group on the Coordination Chemistry of Homoscorpionate Ligands
Arnold L. Rheingold; Lev. N. Zakharov; Swiatoslaw Trofimenko; Inorganic Chemistry 42 (2003) 827–833; doi:10.1021/ic0205280

data_4313029
_publ_section_title
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 The Effect of a 3-Benzyl Group on the Coordination Chemistry of
 Homoscorpionate Ligands
;
_journal_name_full               'Inorganic Chemistry'
_journal_page_first              827
_journal_page_last               833
_journal_paper_doi               10.1021/ic0205280
_journal_volume                  42
_journal_year                    2003
_chemical_formula_sum            'C58.75 H52 B2 Co N12'
_chemical_formula_weight         1006.67
_chemical_name_systematic
;
  ?
;
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_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
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_cell_angle_beta                 92.009(2)
_cell_angle_gamma                105.4600(10)
_cell_formula_units_Z            4
_cell_length_a                   10.4113(8)
_cell_length_b                   11.7946(9)
_cell_length_c                   45.028(3)
_cell_measurement_reflns_used    6064
_cell_measurement_temperature    150(2)
_cell_measurement_theta_max      28.18
_cell_measurement_theta_min      2.17
_cell_volume                     5272.9(7)
_computing_cell_refinement       'Bruker SMART'
_computing_data_collection       'Bruker SMART'
_computing_data_reduction        'Bruker SAINT'
_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      150(2)
_diffrn_measured_fraction_theta_full 0.902
_diffrn_measured_fraction_theta_max 0.902
_diffrn_measurement_device_type  'CCD area detector'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0319
_diffrn_reflns_av_sigmaI/netI    0.0828
_diffrn_reflns_limit_h_max       7
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_l_max       48
_diffrn_reflns_limit_l_min       -59
_diffrn_reflns_number            33972
_diffrn_reflns_theta_full        28.30
_diffrn_reflns_theta_max         28.30
_diffrn_reflns_theta_min         1.80
_exptl_absorpt_coefficient_mu    0.38
_exptl_absorpt_correction_T_max  1.00
_exptl_absorpt_correction_T_min  0.83
_exptl_absorpt_correction_type   SADABS
_exptl_crystal_colour            Yellow
_exptl_crystal_density_diffrn    1.268
_exptl_crystal_density_meas      0
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       Block
_exptl_crystal_F_000             2102
_exptl_crystal_size_max          0.20
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_exptl_crystal_size_min          0.10
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_refine_ls_number_parameters     1297
_refine_ls_number_reflns         23632
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_refine_ls_restrained_S_all      1.042
_refine_ls_R_factor_all          0.0940
_refine_ls_R_factor_gt           0.0663
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_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0614P)^2^+1.1342P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1461
_refine_ls_wR_factor_ref         0.1582
_reflns_number_gt                16758
_reflns_number_total             23632
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ic0205280_5.cif
_cod_data_source_block           compound5
_cod_depositor_comments
;
The following automatic conversions were performed:

'_symmetry_cell_setting' value 'Triclinic' changed to 'triclinic'
according to the built-in table from CIF Core dictionary named
'cif_core.dic' version 2.4.1 from 2010-06-29.

Automatic conversion script
Id: cif_fix_values 1646 2011-03-28 12:23:43Z adriana 
;
_cod_original_cell_volume        5273.0(7)
_cod_database_code               4313029