Bimetallic Reactivity. One-site Addition Two-metal Oxidation Reactions Using a Di-Co(II) Complex of a Binucleating Ligand with 5- and 6-Coordinate Sites
Christopher Incarvito; Arnold L. Rheingold; Anna L. Gavrilova; C. Jin Qin; B. Bosnich; Inorganic Chemistry 40 (2001) 4101–4108; doi:10.1021/ic010235r

data_4320092
_publ_contact_author
;
       Dr. B. Bosnich
       Department of Chemistry
       University of chicago, Newark, DE 19716
       USA
;
_publ_contact_author_email       bos5@midway.uchicago.edu
_publ_contact_author_fax         '+773 702 0805'
_publ_contact_author_phone       '+773 702 0287'
_publ_section_title
;
 Bimetallic Reactivity. One-site Addition Two-metal Oxidation Reactions
 Using a Di-Co(II) Complex of a Binucleating Ligand with 5- and
 6-Coordinate Sites
;
_journal_name_full               'Inorganic Chemistry'
_journal_page_first              4101
_journal_page_last               4108
_journal_paper_doi               10.1021/ic010235r
_journal_volume                  40
_journal_year                    2001
_chemical_formula_sum            'C43 H43 Co2 F12 N15 O4 P2'
_chemical_formula_weight         1241.72
_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-97
_cell_angle_alpha                90.00
_cell_angle_beta                 100.42(2)
_cell_angle_gamma                90.00
_cell_formula_units_Z            8
_cell_length_a                   12.371(14)
_cell_length_b                   23.92(3)
_cell_length_c                   33.29(3)
_cell_measurement_temperature    173(2)
_cell_volume                     9689(19)
_computing_cell_refinement       'Bruker SMART'
_computing_data_collection       'Bruker SMART'
_computing_data_reduction        'Bruker SHELXTL'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      173(2)
_diffrn_measured_fraction_theta_full 0.858
_diffrn_measured_fraction_theta_max 0.858
_diffrn_measurement_device_type  'CCD area detector'
_diffrn_measurement_method       'phi and omega scans'
_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  0.0829
_diffrn_reflns_av_sigmaI/netI    0.1140
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_h_min       -16
_diffrn_reflns_limit_k_max       32
_diffrn_reflns_limit_k_min       -27
_diffrn_reflns_limit_l_max       44
_diffrn_reflns_limit_l_min       -43
_diffrn_reflns_number            46024
_diffrn_reflns_theta_full        29.08
_diffrn_reflns_theta_max         29.08
_diffrn_reflns_theta_min         1.05
_exptl_absorpt_coefficient_mu    0.859
_exptl_absorpt_correction_T_max  0.9190
_exptl_absorpt_correction_T_min  0.7826
_exptl_absorpt_correction_type   'Empirical from SADABS'
_exptl_crystal_colour            Red
_exptl_crystal_density_diffrn    1.703
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       Plate
_exptl_crystal_F_000             5040
_exptl_crystal_size_max          0.30
_exptl_crystal_size_mid          0.30
_exptl_crystal_size_min          0.10
_refine_diff_density_max         2.429
_refine_diff_density_min         -1.525
_refine_diff_density_rms         0.152
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.224
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     1213
_refine_ls_number_reflns         22260
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.224
_refine_ls_R_factor_all          0.1607
_refine_ls_R_factor_gt           0.0950
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.1000P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2261
_refine_ls_wR_factor_ref         0.2514
_reflns_number_gt                11847
_reflns_number_total             22260
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ic010235r.cif
_cod_data_source_block           bos34
_cod_depositor_comments
;
The following automatic conversions were performed:

'_symmetry_cell_setting' value 'Monoclinic' changed to 'monoclinic'
according to the built-in table from CIF Core dictionary named
'cif_core.dic' version 2.4.1 from 2010-06-29.

Automatic conversion script
Id: cif_fix_values 1646 2011-03-28 12:23:43Z adriana 
;
_cod_original_cell_volume        9686(18)
_cod_database_code               4320092