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_4115401
_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         'C90 H82 B2 Cl2 Co2 P6, 2(C6 H6)'
_chemical_formula_sum            'C102 H94 B2 Cl2 Co2 P6'
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_chemical_name_systematic
; 
 ? 
;
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_atom_sites_solution_secondary   difmap
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_cell_angle_beta                 117.909(2)
_cell_angle_gamma                90.00
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_cell_length_c                   28.015(3)
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_computing_cell_refinement       'Bruker SMART'
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_diffrn_measured_fraction_theta_max 0.931
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_diffrn_measurement_method       'omega scans at 4 f settings'
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_diffrn_reflns_limit_l_min       -37
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_diffrn_reflns_theta_max         28.63
_diffrn_reflns_theta_min         1.46
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_refine_ls_R_factor_gt           0.0468
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_refine_ls_shift/su_mean         0.000
_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          0.0660
_refine_ls_wR_factor_ref         0.0724
_reflns_number_gt                11762
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_cod_data_source_file            ja026433e-2_s2_3.cif
_cod_data_source_block           mja08
_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        8617.6(16)
_cod_database_code               4115401