Formation of Carbon-Carbon-Bonded Dimers in the Reduction of [CoIIsalophen] [salophen =N,N'-o-Phenylenebis(salicylideneaminato)]: Their Reactivity with Electrophiles To Form Co-C Bonds
Stefania De Angelis; Euro Solari; Emma Gallo; Carlo Floriani; Angiola Chiesi-Villa; Corrado Rizzoli; Inorganic Chemistry 35 (1996) 5995–6003; doi:10.1021/ic951661d

data_4323917
_publ_contact_author
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     Dr. Corrado Rizzoli
     Dipartimento di Chimica Generale ed Inorganica, 
     Chimica Analitica, Chimica Fisica
     Viale delle Scienze 78
     I-43100 Parma
     Italy
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_publ_contact_author_email       rizzoli@at@ipruniv.cce.unipr.it
_publ_contact_author_fax         '[039]521 905 556'
_publ_contact_author_phone       '[039]521 905 449'
_publ_section_title
;
 Formation of Carbon-Carbon-Bonded Dimers in the Reduction of
 [CoIIsalophen] [salophen =N,N'-o-Phenylenebis(salicylideneaminato)]:
 Their Reactivity with Electrophiles To Form Co-C Bonds
;
_journal_name_full               'Inorganic Chemistry'
_journal_page_first              5995
_journal_page_last               6003
_journal_paper_doi               10.1021/ic951661d
_journal_volume                  35
_journal_year                    1996
_chemical_formula_sum            'C48 H60 Co2 N4 Na2 O22'
_chemical_formula_weight         1032.9
_space_group_IT_number           2
_symmetry_cell_setting           triclinic
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_atom_sites_solution_hydrogens   difmap
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           'PARSTCIF: on IBM/PS280 personal computer'
_cell_angle_alpha                105.700(10)
_cell_angle_beta                 102.660(10)
_cell_angle_gamma                97.650(10)
_cell_formula_units_Z            2
_cell_length_a                   14.6510(10)
_cell_length_b                   15.3550(10)
_cell_length_c                   11.6710(10)
_cell_measurement_reflns_used    25
_cell_measurement_temperature    295(2)
_cell_measurement_theta_max      20.8
_cell_measurement_theta_min      13.7
_cell_volume                     2413.9(4)
_computing_cell_refinement       'TEXSAN Software'
_computing_data_collection       'TEXSAN Software'
_computing_data_reduction        'TEXSAN Software'
_computing_structure_refinement  'SHELXL-93 (Sheldrick, 1993)'
_computing_structure_solution    'SHELXS-86 (Sheldrick, 1990)'
_diffrn_ambient_temperature      295(2)
_diffrn_measurement_device       'Rigaku AFC6S diffractometer'
_diffrn_measurement_method       'profile data from omega/2theta scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71069
_diffrn_reflns_av_R_equivalents  0.0187
_diffrn_reflns_av_sigmaI/netI    0.0322
_diffrn_reflns_limit_h_max       16
_diffrn_reflns_limit_h_min       0
_diffrn_reflns_limit_k_max       18
_diffrn_reflns_limit_k_min       -18
_diffrn_reflns_limit_l_max       13
_diffrn_reflns_limit_l_min       -13
_diffrn_reflns_number            8886
_diffrn_reflns_theta_max         25.0
_diffrn_reflns_theta_min         2.5
_diffrn_standards_decay_%        none
_diffrn_standards_interval_count 100
_diffrn_standards_number         3
_exptl_absorpt_coefficient_mu    0.763
_exptl_absorpt_correction_T_max  0.914
_exptl_absorpt_correction_T_min  1.000
_exptl_absorpt_correction_type   'ABSORB: F. Ugozzoli 1987'
_exptl_crystal_colour            red
_exptl_crystal_density_diffrn    1.421
_exptl_crystal_description       'irregular prism'
_exptl_crystal_F_000             1080
_exptl_crystal_size_max          0.40
_exptl_crystal_size_mid          0.20
_exptl_crystal_size_min          0.17
_refine_diff_density_max         .449
_refine_diff_density_min         -.268
_refine_diff_density_rms         .064
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_all   1.058
_refine_ls_goodness_of_fit_obs   1.058
_refine_ls_matrix_type           fullcycle
_refine_ls_number_parameters     597
_refine_ls_number_reflns         4752
_refine_ls_number_restraints     93
_refine_ls_restrained_S_all      1.054
_refine_ls_restrained_S_obs      1.054
_refine_ls_R_factor_all          0.0492
_refine_ls_R_factor_obs          0.0492
_refine_ls_shift/esd_max         0.004
_refine_ls_shift/esd_mean        0.001
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0766P)^2^+2.3524P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_all         0.1303
_refine_ls_wR_factor_obs         0.1303
_reflns_number_observed          4752
_reflns_number_total             8590
_reflns_observed_criterion       >2sigma(I)
_cod_data_source_file            ic951661d_1.cif
_cod_data_source_block           COMPLEX2
_cod_depositor_comments
;
The following automatic conversions were performed:

'_refine_ls_weighting_scheme' value 'calc
w=1/[\s^2^(Fo^2^)+(0.0766P)^2^+2.3524P] 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^)+(0.0766P)^2^+2.3524P] where P=(Fo^2^+2Fc^2^)/3'.

Automatic conversion script
Id: cif_fix_values 3143 2015-03-26 13:38:13Z robertas 
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_cod_database_code               4323917