Elucidation of a Low Spin Cobalt(II) System in a Distorted Tetrahedral Geometry
David M. Jenkins; Angel J. Di Bilio; Matthew J. Allen; Theodore A. Betley; Jonas C. Peters; Journal of the American Chemical Society 124 (2002) 15336–15350; doi:10.1021/ja026433e

data_4115399
_publ_section_title
;
 Elucidation of a Low Spin Cobalt(II) System in a Distorted Tetrahedral
 Geometry
;
_journal_name_full               'Journal of the American Chemical Society'
_journal_page_first              15336
_journal_page_last               15350
_journal_paper_doi               10.1021/ja026433e
_journal_volume                  124
_journal_year                    2002
_chemical_formula_moiety         '2(C45 H41 B Co I P3), C6 H6'
_chemical_formula_sum            'C48 H44 B Co I P3'
_chemical_formula_weight         910.38
_chemical_name_systematic
; 
 ? 
;
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_atom_sites_solution_hydrogens   difmap
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_atom_sites_solution_secondary   difmap
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_cell_angle_alpha                90.00
_cell_angle_beta                 90.230(2)
_cell_angle_gamma                90.00
_cell_formula_units_Z            8
_cell_length_a                   22.5443(17)
_cell_length_b                   12.7044(9)
_cell_length_c                   29.526(2)
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_cell_measurement_temperature    98(2)
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_cell_measurement_theta_min      2.26
_cell_volume                     8456.5(10)
_computing_cell_refinement       'Bruker SMART'
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_computing_molecular_graphics    'Bruker SHELXTL'
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_diffrn_ambient_temperature      98(2)
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_diffrn_measured_fraction_theta_max 1.000
_diffrn_measurement_device_type  'CCD area detector'
_diffrn_measurement_method       'omega scans at 3 f settings'
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_diffrn_radiation_source         'fine-focus sealed tube'
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_diffrn_reflns_limit_k_min       -13
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_diffrn_reflns_limit_l_min       -31
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_diffrn_reflns_theta_max         22.50
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_exptl_absorpt_correction_T_min  0.8043
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_exptl_crystal_description       'Dark green'
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_refine_ls_number_restraints     0
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_refine_ls_R_factor_gt           0.0476
_refine_ls_shift/su_max          0.325
_refine_ls_shift/su_mean         0.004
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     w=1/s^2^(Fo^2^)
_refine_ls_weighting_scheme      sigma
_refine_ls_wR_factor_gt          0.0786
_refine_ls_wR_factor_ref         0.0843
_reflns_number_gt                6476
_reflns_number_total             11064
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ja026433e-2_s2_1.cif
_cod_data_source_block           baq07
_cod_depositor_comments
;
The following automatic conversions were performed:

'_atom_sites_solution_primary' value 'direct methods' was changed to
'direct'.

'_atom_sites_solution_secondary' value 'Difference Fourier map' was
changed to 'difmap'.

'_atom_sites_solution_hydrogens' value 'Difference Fourier map' was
changed to 'difmap'.

Automatic conversion script
Id: cif_fix_values 6452 2018-10-05 10:23:21Z andrius 
;
_cod_original_cell_volume        8456.6(11)
_cod_database_code               4115399