Synthesis, Characterization, and Reactivity of a New Mononuclear Benzyl−Cobalt Complex Containing Mixed Tridentate Imino−Oxime and Diamine Ligands
Dreos, Renata; Herlinger, Erwin; Tauzher, Giovanni; Vuano, Sara; Nardin, Giorgio; Randaccio, Lucio; Organometallics 17 (1998) 2366–; doi:10.1021/om970967k

data_4078391
_publ_section_title
;
 Synthesis, Characterization, and Reactivity of a New Mononuclear
 Benzyl&#x2212;Cobalt Complex Containing Mixed Tridentate
 Imino&#x2212;Oxime and Diamine Ligands
;
_journal_issue                   11
_journal_name_full               Organometallics
_journal_page_first              2366
_journal_paper_doi               10.1021/om970967k
_journal_volume                  17
_journal_year                    1998
_chemical_formula_moiety         '[C6H5CH2Co(C11H14N3O)(C11H19N3)]ClO4'
_chemical_formula_sum            'C29 H40 Cl Co N6 O5'
_chemical_formula_weight         647.04
_chemical_name_common            '[C6H5CH2Co(L)(LR)]ClO4'
_chemical_name_systematic
; 
 ? 
;
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2yn'
_symmetry_space_group_name_H-M   'P 1 21/n 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL
_cell_angle_alpha                90.00
_cell_angle_beta                 90.56(2)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   9.515(2)
_cell_length_b                   28.120(8)
_cell_length_c                   11.442(2)
_cell_measurement_reflns_used    25
_cell_measurement_temperature    293(2)
_cell_volume                     3061.3(12)
_computing_structure_refinement  'SHELXL-96 (Sheldrick, 1996)'
_computing_structure_solution    'SHELXS-96 (Sheldrick, 1990)'
_diffrn_ambient_temperature      293(2)
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0418
_diffrn_reflns_av_sigmaI/netI    0.3170
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_k_max       37
_diffrn_reflns_limit_k_min       0
_diffrn_reflns_limit_l_max       15
_diffrn_reflns_limit_l_min       0
_diffrn_reflns_number            7718
_diffrn_reflns_theta_max         27.99
_diffrn_reflns_theta_min         2.26
_exptl_absorpt_coefficient_mu    0.696
_exptl_crystal_colour            red-brown
_exptl_crystal_density_diffrn    1.402
_exptl_crystal_density_meas      1.4
_exptl_crystal_F_000             1360
_exptl_crystal_size_max          '0.80 mm'
_exptl_crystal_size_mid          '0.35 m'
_exptl_crystal_size_min          '0.20 mm'
_refine_diff_density_max         0.517
_refine_diff_density_min         -0.375
_refine_diff_density_rms         0.078
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_all   0.858
_refine_ls_goodness_of_fit_obs   1.202
_refine_ls_matrix_type           full
_refine_ls_number_parameters     393
_refine_ls_number_reflns         7370
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      0.858
_refine_ls_restrained_S_obs      1.202
_refine_ls_R_factor_all          0.2685
_refine_ls_R_factor_obs          0.0835
_refine_ls_shift/esd_max         0.167
_refine_ls_shift/esd_mean        0.026
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0937P)^2^+0.7221P] where P=(Fo^2^+2Fc^2^)/3''
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_all         0.2014
_refine_ls_wR_factor_obs         0.1710
_reflns_number_observed          2914
_reflns_number_total             7370
_reflns_observed_criterion       >2sigma(I)
_cod_data_source_file            om970967k.cif
_cod_data_source_block           benzco
_cod_depositor_comments
;
The following automatic conversions were performed:

'_symmetry_cell_setting' value 'Monoclinic' changed to 'monoclinic'
according to /home/saulius/struct/CIF-dictionaries/cif_core.dic
dictionary named 'cif_core.dic' version 2.4.1 from 2010-06-29.

Automatic conversion script
Id: cif_fix_values 1715 2011-07-08 13:25:40Z adriana 

The following automatic conversions were performed:

'_refine_ls_weighting_scheme' value 'calc
w=1/[\s^2^(Fo^2^)+(0.0937P)^2^+0.7221P] 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^)+(0.0937P)^2^+0.7221P] where P=(Fo^2^+2Fc^2^)/3''.

Automatic conversion script
Id: cif_fix_values 3143 2015-03-26 13:38:13Z robertas 
;
_cod_database_code               4078391