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_7700312
_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 N2 Ni O2'
_chemical_formula_sum            'C36 H58 N2 Ni O2'
_chemical_formula_weight         609.55
_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                79.537(6)
_cell_angle_beta                 76.217(7)
_cell_angle_gamma                72.440(5)
_cell_formula_units_Z            2
_cell_length_a                   10.7752(6)
_cell_length_b                   11.5077(6)
_cell_length_c                   15.6525(13)
_cell_measurement_reflns_used    2099
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      31.4150
_cell_measurement_theta_min      3.6970
_cell_volume                     1784.5(2)
_computing_cell_refinement       'CrysAlis Pro 1.171.37.35'
_computing_data_collection       'CrysAlis Pro 1.171.37.35'
_computing_data_reduction        'CrysAlis Pro 1.171.37.35'
_computing_structure_refinement  SHELXL-2017/1
_computing_structure_solution    'SHELXT-2014/4 '
_diffrn_ambient_temperature      100(2)
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.999
_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  0.1003
_diffrn_reflns_av_unetI/netI     0.1143
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.999
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_l_max       21
_diffrn_reflns_limit_l_min       -20
_diffrn_reflns_number            11315
_diffrn_reflns_point_group_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.999
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         28.700
_diffrn_reflns_theta_min         3.096
_diffrn_source                   'fine focus sealed tube'
_exptl_absorpt_coefficient_mu    0.574
_exptl_absorpt_correction_T_max  1.000
_exptl_absorpt_correction_T_min  0.971
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
CrysAlis Pro 1.171.37.35. Empirical absorption correction using spherical
harmonics, implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_crystal_colour            black
_exptl_crystal_density_diffrn    1.134
_exptl_crystal_description       plate
_exptl_crystal_F_000             664
_exptl_crystal_size_max          0.430
_exptl_crystal_size_mid          0.250
_exptl_crystal_size_min          0.080
_refine_diff_density_max         0.954
_refine_diff_density_min         -0.968
_refine_diff_density_rms         0.123
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.031
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     389
_refine_ls_number_reflns         11315
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.031
_refine_ls_R_factor_all          0.1080
_refine_ls_R_factor_gt           0.0741
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0525P)^2^+3.5436P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1450
_refine_ls_wR_factor_ref         0.1573
_reflns_Friedel_coverage         0.000
_reflns_number_gt                8318
_reflns_number_total             11315
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            c9dt01424a1.cif
_cod_data_source_block           niisqtbu
_cod_depositor_comments
'Adding full bibliography for 7700312--7700313.cif.'
_cod_database_code               7700312
_shelx_shelxl_version_number     2017/1
_shelx_estimated_absorpt_t_min   0.790
_shelx_estimated_absorpt_t_max   0.955
_shelx_res_checksum              41557