Tetrahedral nickel(ii) and cobalt(ii) bis-o-iminobenzosemiquinonates.
Ershova, Irina V.; Smolyaninov, Ivan V.; Bogomyakov, Artem S.; Fedin, Matvey V.; Starikov, Andrey G.; Cherkasov, Anton V.; Fukin, Georgy K.; Piskunov, Alexandr V.; Dalton transactions (Cambridge, England : 2003) 48 (2019) 10723–10732; doi:10.1039/c9dt01424a

data_7700313
_publ_section_title
;
 Tetrahedral nickel(ii) and cobalt(ii) bis-o-iminobenzosemiquinonates.
;
_journal_issue                   28
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              10723
_journal_page_last               10732
_journal_paper_doi               10.1039/c9dt01424a
_journal_volume                  48
_journal_year                    2019
_chemical_formula_moiety         'C36 H58 Co N2 O2'
_chemical_formula_sum            'C36 H58 Co N2 O2'
_chemical_formula_weight         609.77
_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     dual
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-2017/1
_audit_update_record
;
2019-02-28 deposited with the CCDC.    2019-06-18 downloaded from the CCDC.
;
_cell_angle_alpha                79.570(4)
_cell_angle_beta                 76.133(5)
_cell_angle_gamma                72.544(5)
_cell_formula_units_Z            2
_cell_length_a                   10.806(3)
_cell_length_b                   11.558(3)
_cell_length_c                   15.589(3)
_cell_measurement_reflns_used    6764
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      28.34
_cell_measurement_theta_min      2.44
_cell_volume                     1790.6(8)
_computing_cell_refinement       'Saint 8.37a'
_computing_data_collection       APEX2
_computing_data_reduction        'Saint 8.37a'
_computing_structure_refinement  'SHELXL 2017/1'
_computing_structure_solution    'SHELXT 2014/5'
_diffrn_ambient_temperature      100(2)
_diffrn_measured_fraction_theta_full 0.995
_diffrn_measured_fraction_theta_max 0.994
_diffrn_measurement_device_type  'Bruker D8 Quest (CMOS)'
_diffrn_measurement_method       '\w scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0757
_diffrn_reflns_av_unetI/netI     0.0910
_diffrn_reflns_Laue_measured_fraction_full 0.995
_diffrn_reflns_Laue_measured_fraction_max 0.994
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_l_max       19
_diffrn_reflns_limit_l_min       -19
_diffrn_reflns_number            19410
_diffrn_reflns_point_group_measured_fraction_full 0.995
_diffrn_reflns_point_group_measured_fraction_max 0.994
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         27.103
_diffrn_reflns_theta_min         2.427
_diffrn_source                   'microfocus tube'
_exptl_absorpt_coefficient_mu    0.510
_exptl_absorpt_correction_T_max  0.813
_exptl_absorpt_correction_T_min  0.412
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'SADABS 2016/2'
_exptl_crystal_colour            black
_exptl_crystal_density_diffrn    1.131
_exptl_crystal_description       plate
_exptl_crystal_F_000             662
_exptl_crystal_size_max          0.800
_exptl_crystal_size_mid          0.800
_exptl_crystal_size_min          0.050
_refine_diff_density_max         1.052
_refine_diff_density_min         -1.030
_refine_diff_density_rms         0.085
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.014
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     388
_refine_ls_number_reflns         7834
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.014
_refine_ls_R_factor_all          0.0824
_refine_ls_R_factor_gt           0.0578
_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^)+(0.0577P)^2^+1.2766P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1278
_refine_ls_wR_factor_ref         0.1393
_reflns_Friedel_coverage         0.000
_reflns_number_gt                6086
_reflns_number_total             7834
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            c9dt01424a1.cif
_cod_data_source_block           coiqtbu
_cod_depositor_comments
'Adding full bibliography for 7700312--7700313.cif.'
_cod_original_cell_volume        1790.5(7)
_cod_database_code               7700313
_shelx_shelxl_version_number     2017/1
_shelx_estimated_absorpt_t_min   0.686
_shelx_estimated_absorpt_t_max   0.975
_shelx_res_checksum              9026