Cobaloximes with Dimesitylglyoxime: Synthesis, Characterization, and Spectral Correlations with the Related Cobaloximes
Mandal, Debaprasad; Gupta, B. D.; Organometallics 24 (2005) 1501–1510; doi:10.1021/om049096m

data_4075673
_publ_section_title
;
 Cobaloximes with Dimesitylglyoxime: Synthesis, Characterization,
 and Spectral Correlations with the Related Cobaloximes
;
_journal_coden_ASTM              ORGND7
_journal_issue                   7
_journal_name_full               Organometallics
_journal_page_first              1501
_journal_page_last               1510
_journal_paper_doi               10.1021/om049096m
_journal_volume                  24
_journal_year                    2005
_chemical_formula_moiety         '(C46 H53 Br1 Cl2 Co1 N5 O4)2'
_chemical_formula_sum            'C92 H106 Br2 Cl4 Co2 N10 O8'
_chemical_formula_weight         1899.35
_chemical_name_common            'Bromo cobalt(III) Mesitylglyoxime Pyridine'
_chemical_name_systematic
;
trans-bis(dimesitylglyoximato)-bromo-(pyridine)-cobalt(III)
;
_space_group_IT_number           15
_symmetry_cell_setting           monoclinic
_symmetry_Int_Tables_number      15
_symmetry_space_group_name_Hall  '-C 2yc'
_symmetry_space_group_name_H-M   'C 1 2/c 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                90.000(0)
_cell_angle_beta                 108.493(2)
_cell_angle_gamma                90.000(0)
_cell_formula_units_Z            4
_cell_length_a                   27.579(17)
_cell_length_b                   9.116(5)
_cell_length_c                   36.610(2)
_cell_measurement_reflns_used    900
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      +28.0
_cell_measurement_theta_min      -28.0
_cell_volume                     8729(7)
_computing_cell_refinement       'SMART 5.628 (BRUKER, 2003)'
_computing_data_collection       'SMART 5.628 (BRUKER, 2003)'
_computing_data_reduction        'SAINT+ 6.45 (BRUKER, 2003)'
_computing_molecular_graphics    'Diamond 2.1'
_computing_publication_material  'WinGX publication routines (Farrugia, 1999)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    SHELXTL
_diffrn_ambient_temperature      100(2)
_diffrn_measured_fraction_theta_full 0.992
_diffrn_measured_fraction_theta_max 0.992
_diffrn_measurement_device_type  'CCD area detector'
_diffrn_measurement_method       \f/\w
_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  0.0473
_diffrn_reflns_av_sigmaI/netI    0.0611
_diffrn_reflns_limit_h_max       36
_diffrn_reflns_limit_h_min       -36
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_l_max       26
_diffrn_reflns_limit_l_min       -48
_diffrn_reflns_number            28518
_diffrn_reflns_theta_full        28.32
_diffrn_reflns_theta_max         28.32
_diffrn_reflns_theta_min         2.23
_diffrn_standards_decay_%        <0.05
_exptl_absorpt_coefficient_mu    1.481
_exptl_absorpt_correction_T_max  0.8084
_exptl_absorpt_correction_T_min  0.6995
_exptl_absorpt_correction_type   empirical
_exptl_absorpt_process_details   'Bruker SADABS'
_exptl_crystal_colour            'yellow orange'
_exptl_crystal_density_diffrn    1.445
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             3936
_exptl_crystal_size_max          0.26
_exptl_crystal_size_mid          0.18
_exptl_crystal_size_min          0.15
_refine_diff_density_max         2.009
_refine_diff_density_min         -1.862
_refine_diff_density_rms         0.180
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.053
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     544
_refine_ls_number_reflns         10790
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.053
_refine_ls_R_factor_all          0.0935
_refine_ls_R_factor_gt           0.0727
_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^)+(0.1304P)^2^+54.4573P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2119
_refine_ls_wR_factor_ref         0.2268
_reflns_number_gt                8180
_reflns_number_total             10790
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            om049096msi20041122_050050.cif
_cod_data_source_block           7
_cod_depositor_comments
;
 Updated bibliographic information.

 Antanas Vaitkus,
 2019-10-02
;
_cod_database_code               4075673