Heteroligand o-Semiquinonato-Formazanato Cobalt Complexes.
Protasenko, Natalia A.; Poddel'sky, Andrey I.; Bogomyakov, Artem S.; Fukin, Georgy K.; Cherkasov, Vladimir K.; Inorganic chemistry 54 (2015) 6078–6080; doi:10.1021/acs.inorgchem.5b00912

data_4343427
_publ_section_title
;
 Heteroligand o-Semiquinonato-Formazanato Cobalt Complexes.
;
_journal_issue                   13
_journal_name_full               'Inorganic chemistry'
_journal_page_first              6078
_journal_page_last               6080
_journal_paper_doi               10.1021/acs.inorgchem.5b00912
_journal_volume                  54
_journal_year                    2015
_chemical_formula_sum            'C47 H55 Co N4 O4'
_chemical_formula_weight         798.88
_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_Hall           '-P 1'
_space_group_name_H-M_alt        'P -1'
_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
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_cell_formula_units_Z            2
_cell_length_a                   11.13108(18)
_cell_length_b                   12.45679(20)
_cell_length_c                   16.1930(3)
_cell_measurement_reflns_used    15962
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      32.4900
_cell_measurement_theta_min      3.5350
_cell_volume                     2112.22(6)
_computing_cell_refinement       'CrysAlisPro, Agilent Technologies'
_computing_data_collection       'CrysAlisPro, Agilent Technologies'
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_computing_molecular_graphics    'SHELXTL (Sheldrick, 2000)'
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_diffrn_ambient_temperature      100(2)
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measurement_device_type  'Xcalibur, EOS (CCD)'
_diffrn_measurement_method       '\w scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0260
_diffrn_reflns_av_unetI/netI     0.0224
_diffrn_reflns_laue_measured_fraction_full 0.998
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_diffrn_reflns_limit_h_min       -13
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_diffrn_reflns_limit_l_max       19
_diffrn_reflns_limit_l_min       -19
_diffrn_reflns_number            30795
_diffrn_reflns_point_group_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.998
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         25.997
_diffrn_reflns_theta_min         3.042
_diffrn_source                   'fine focus sealed tube'
_exptl_absorpt_coefficient_mu    0.454
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.70650
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;

CrysAlisPro, Agilent Technologies, Version 1.171.37.35.

Empirical absorption correction using spherical harmonics,

implemented in SCALE3 ABSPACK scaling algorithm.

;
_exptl_crystal_colour            black
_exptl_crystal_density_diffrn    1.256
_exptl_crystal_description       prism
_exptl_crystal_F_000             848
_exptl_crystal_size_max          0.500
_exptl_crystal_size_mid          0.400
_exptl_crystal_size_min          0.400
_refine_diff_density_max         0.355
_refine_diff_density_min         -0.401
_refine_diff_density_rms         0.046
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.035
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     517
_refine_ls_number_reflns         8292
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.035
_refine_ls_R_factor_all          0.0362
_refine_ls_R_factor_gt           0.0310
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0462P)^2^+0.7830P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0823
_refine_ls_wR_factor_ref         0.0847
_reflns_Friedel_coverage         0.000
_reflns_number_gt                7389
_reflns_number_total             8292
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            ic5b00912_si_004.cif
_cod_data_source_block           cosq13
_cod_depositor_comments
'Adding full bibliography for 4343426--4343427.cif.'
_cod_database_code               4343427
_shelx_shelxl_version_number     2014/7
_shelx_estimated_absorpt_t_min   0.805
_shelx_estimated_absorpt_t_max   0.839
_shelx_res_checksum              26048
_shelx_hkl_checksum              21063