Synthesis, Structures, and Properties of a Series of Four-, Five-, and Six-Coordinate Cobalt(III) Triazacorrole Complexes: The First Examples of Transition Metal Corrolazines
Bobby Ramdhanie; Lev N. Zakharov; Arnold L. Rheingold; David P. Goldberg; Inorganic Chemistry 41 (2002) 4105–4107; doi:10.1021/ic020297x

data_4318324
_publ_contact_author             A.Rheingold
_publ_contact_author_email       arnrhein@udel.edu
_publ_section_title
;
 Synthesis, Structures, and Properties of a Series of Four-, Five-, and
 Six-Coordinate Cobalt(III) Triazacorrole Complexes: The First Examples of
 Transition Metal Corrolazines
;
_journal_name_full               'Inorganic Chemistry'
_journal_page_first              4105
_journal_page_last               4107
_journal_paper_doi               10.1021/ic020297x
_journal_volume                  41
_journal_year                    2002
_chemical_formula_sum            'C119 H129 Cl10 Co N7 P'
_chemical_formula_weight         2101.69
_chemical_name_systematic
;
  ?
;
_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   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                66.3170(10)
_cell_angle_beta                 77.9150(10)
_cell_angle_gamma                61.5510(10)
_cell_formula_units_Z            2
_cell_length_a                   18.0122(12)
_cell_length_b                   18.0595(12)
_cell_length_c                   20.7606(14)
_cell_measurement_temperature    173(2)
_cell_volume                     5436.3(6)
_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 0.987
_diffrn_measured_fraction_theta_max 0.987
_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  0.0302
_diffrn_reflns_av_sigmaI/netI    0.0798
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       -21
_diffrn_reflns_limit_k_max       21
_diffrn_reflns_limit_k_min       -21
_diffrn_reflns_limit_l_max       24
_diffrn_reflns_limit_l_min       -24
_diffrn_reflns_number            28801
_diffrn_reflns_theta_full        25.00
_diffrn_reflns_theta_max         25.00
_diffrn_reflns_theta_min         1.41
_exptl_absorpt_coefficient_mu    0.471
_exptl_absorpt_correction_T_max  0.9224
_exptl_absorpt_correction_T_min  0.8530
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            purple
_exptl_crystal_density_diffrn    1.284
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       blade
_exptl_crystal_F_000             2208
_exptl_crystal_size_max          0.20
_exptl_crystal_size_mid          0.20
_exptl_crystal_size_min          0.10
_refine_diff_density_max         0.876
_refine_diff_density_min         -0.405
_refine_diff_density_rms         0.075
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.119
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     1112
_refine_ls_number_reflns         18895
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.119
_refine_ls_R_factor_all          0.1204
_refine_ls_R_factor_gt           0.0868
_refine_ls_shift/su_max          0.132
_refine_ls_shift/su_mean         0.006
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.1100P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2149
_refine_ls_wR_factor_ref         0.2320
_reflns_number_gt                10998
_reflns_number_total             18895
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ic020297x_1.cif
_cod_data_source_block           gold16(3)
_cod_depositor_comments
;
The following automatic conversions were performed:

'_symmetry_cell_setting' value 'Triclinic' changed to 'triclinic'
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_database_code               4318324