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_4318325
_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            'C110 H126 Cl4 Co N9 O2'
_chemical_formula_weight         1806.93
_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                87.664(2)
_cell_angle_beta                 68.536(2)
_cell_angle_gamma                87.483(2)
_cell_formula_units_Z            2
_cell_length_a                   16.6261(15)
_cell_length_b                   18.4427(17)
_cell_length_c                   19.0603(17)
_cell_measurement_temperature    123(2)
_cell_volume                     5432.0(9)
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      123(2)
_diffrn_measured_fraction_theta_full 0.892
_diffrn_measured_fraction_theta_max 0.892
_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  0.0535
_diffrn_reflns_av_sigmaI/netI    0.1855
_diffrn_reflns_limit_h_max       21
_diffrn_reflns_limit_h_min       -21
_diffrn_reflns_limit_k_max       24
_diffrn_reflns_limit_k_min       -24
_diffrn_reflns_limit_l_max       21
_diffrn_reflns_limit_l_min       -25
_diffrn_reflns_number            33917
_diffrn_reflns_theta_full        28.35
_diffrn_reflns_theta_max         28.35
_diffrn_reflns_theta_min         1.32
_exptl_absorpt_coefficient_mu    0.310
_exptl_absorpt_correction_type   SADABS
_exptl_crystal_colour            Purlpe
_exptl_crystal_density_diffrn    1.105
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       Block
_exptl_crystal_F_000             1920
_exptl_crystal_size_max          0.30
_exptl_crystal_size_mid          0.20
_exptl_crystal_size_min          0.05
_refine_diff_density_max         0.713
_refine_diff_density_min         -0.404
_refine_diff_density_rms         0.090
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.867
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     1041
_refine_ls_number_reflns         24235
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      0.867
_refine_ls_R_factor_all          0.1793
_refine_ls_R_factor_gt           0.0985
_refine_ls_shift/su_max          0.172
_refine_ls_shift/su_mean         0.020
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.1317P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2350
_refine_ls_wR_factor_ref         0.2718
_reflns_number_gt                9508
_reflns_number_total             24235
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ic020297x_2.cif
_cod_data_source_block           gold25(4)
_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_original_formula_sum        'C110 H126 Cl4 Co1 N9 O2'
_cod_database_code               4318325