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_4323918
_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
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_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            'C68 H84 Co2 N4 Na2 O12'
_chemical_formula_weight         1313.3
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2ybc'
_symmetry_space_group_name_H-M   'P 1 21/c 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                90.00
_cell_angle_beta                 90.45(2)
_cell_angle_gamma                90.00
_cell_formula_units_Z            2
_cell_length_a                   11.270(2)
_cell_length_b                   17.594(3)
_cell_length_c                   16.606(3)
_cell_measurement_reflns_used    25
_cell_measurement_temperature    295(2)
_cell_measurement_theta_max      18.5
_cell_measurement_theta_min      13.9
_cell_volume                     3292.6(10)
_computing_cell_refinement       'Belletti, et al., 1993'
_computing_data_collection       'Belletti, Cantoni & Pasquinelli, 1993.'
_computing_data_reduction        'DIFAU (Belletti et al.)'
_computing_structure_refinement  'SHELXL-93 (Sheldrick, 1993)'
_computing_structure_solution    'SHELXS-86 (Sheldrick, 1990)'
_diffrn_ambient_temperature      295(2)
_diffrn_measurement_device       'Siemens AED'
_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  0.0125
_diffrn_reflns_av_sigmaI/netI    0.0547
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       0
_diffrn_reflns_limit_k_max       0
_diffrn_reflns_limit_k_min       -19
_diffrn_reflns_limit_l_max       17
_diffrn_reflns_limit_l_min       -18
_diffrn_reflns_number            5037
_diffrn_reflns_theta_max         23.0
_diffrn_reflns_theta_min         3.0
_diffrn_standards_decay_%        none
_diffrn_standards_interval_count 100
_diffrn_standards_number         2
_exptl_absorpt_coefficient_mu    0.575
_exptl_absorpt_correction_T_max  0.955
_exptl_absorpt_correction_T_min  1.000
_exptl_absorpt_correction_type   'ABSORB: F. Ugozzoli 1897'
_exptl_crystal_colour            red
_exptl_crystal_density_diffrn    1.325
_exptl_crystal_description       prism
_exptl_crystal_F_000             1384
_exptl_crystal_size_max          0.32
_exptl_crystal_size_mid          0.28
_exptl_crystal_size_min          0.25
_refine_diff_density_max         .275
_refine_diff_density_min         -.256
_refine_diff_density_rms         .052
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_all   1.031
_refine_ls_goodness_of_fit_obs   1.033
_refine_ls_matrix_type           full
_refine_ls_number_parameters     386
_refine_ls_number_reflns         2636
_refine_ls_number_restraints     9
_refine_ls_restrained_S_all      1.036
_refine_ls_restrained_S_obs      1.039
_refine_ls_R_factor_all          0.0528
_refine_ls_R_factor_obs          0.0526
_refine_ls_shift/esd_max         0.002
_refine_ls_shift/esd_mean        0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0825P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_all         0.1291
_refine_ls_wR_factor_obs         0.1289
_reflns_number_observed          2636
_reflns_number_total             4597
_reflns_observed_criterion       >2sigma(I)
_cod_data_source_file            ic951661d_2.cif
_cod_data_source_block           COMPLEX4
_cod_depositor_comments
;
The following automatic conversions were performed:

'_refine_ls_weighting_scheme' value 'calc
w=1/[\s^2^(Fo^2^)+(0.0825P)^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^)+(0.0825P)^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_sg_symbol_H-M      'P 21/c'
_cod_database_code               4323918