Metalloradical Chemistry of Cobalt(II) Porphyrins. The Syntheses, Structure, and Reactivity of Triphenyltin(II)- and Trihalomethylcobalt(III) Octaethylporphyrin
Yang Cao; Jeffrey L. Petersen; Alan M. Stolzenberg; Inorganic Chemistry 37 (1998) 5173–5179; doi:10.1021/ic980538u

data_4323085
_publ_section_title
;
 Metalloradical Chemistry of Cobalt(II) Porphyrins. The Syntheses,
 Structure, and Reactivity of Triphenyltin(II)- and
 Trihalomethylcobalt(III) Octaethylporphyrin
;
_journal_name_full               'Inorganic Chemistry'
_journal_page_first              5173
_journal_page_last               5179
_journal_paper_doi               10.1021/ic980538u
_journal_volume                  37
_journal_year                    1998
_chemical_formula_sum            'C54 H59 Co N4 Sn'
_chemical_formula_weight         941.67
_chemical_name_systematic
; 
 ? 
;
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_atom_sites_solution_primary     direct
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_cell_length_a                   12.124(5)
_cell_length_b                   14.700(5)
_cell_length_c                   15.221(7)
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_cell_measurement_temperature    295(2)
_cell_measurement_theta_max      12.5
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_cell_volume                     2309.1(18)
_computing_cell_refinement       'XSCANS 2.0 '
_computing_data_collection       'XSCANS 2.0 '
_computing_data_reduction        'XSCANS 2.0'
_computing_molecular_graphics    'SHELXTL (XP program)'
_computing_structure_refinement  'SHELXL-93 (Sheldrick, 1993)'
_computing_structure_solution    'SHELXS-86 (Sheldrick, 1990)'
_diffrn_ambient_temperature      295(2)
_diffrn_measurement_device       'Siemens P4'
_diffrn_measurement_method       'omega scans'
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_diffrn_standards_decay_%        0
_diffrn_standards_interval_count 100
_diffrn_standards_number         3
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_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0310P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_all         0.0983
_refine_ls_wR_factor_obs         0.0809
_reflns_number_observed          3835
_reflns_number_total             5789
_reflns_observed_criterion       >2sigma(I)
_cod_data_source_file            ic980538u.cif
_cod_data_source_block           cooepsn2
_cod_depositor_comments
;
The following automatic conversions were performed:

'_refine_ls_weighting_scheme' value 'calc
w=1/[\s^2^(Fo^2^)+(0.0310P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3' was
changed to 'calc'. New tag '_refine_ls_weighting_details' was
created. The value of the new tag was set to
'w=1/[\s^2^(Fo^2^)+(0.0310P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'.

Automatic conversion script
Id: cif_fix_values 3143 2015-03-26 13:38:13Z robertas 
;
_cod_original_cell_volume        2308.4(1.8)
_cod_database_code               4323085