Redox behaviour of the β-dihydroporphycene cobalt complex: study on the effect of hydrogenation of the ligand.
Hashimoto, Koichi; Koide, Taro; Okawara, Toru; Shimakoshi, Hisashi; Hori, Yuta; Shiota, Yoshihito; Yoshizawa, Kazunari; Hisaeda, Yoshio; Dalton transactions (Cambridge, England : 2003) 48 (2019) 872–881; doi:10.1039/c8dt03743d

data_7048031
_publ_section_title
;
 Redox behaviour of the \b-dihydroporphycene cobalt complex: study on the
 effect of hydrogenation of the ligand.
;
_journal_issue                   3
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              872
_journal_page_last               881
_journal_paper_doi               10.1039/c8dt03743d
_journal_volume                  48
_journal_year                    2019
_chemical_formula_sum            'C32 H38 Co N4'
_chemical_formula_weight         537.59
_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
_audit_creation_method           'APEX2 v2010.1-2'
_audit_update_record
;
2018-09-11 deposited with the CCDC.
2018-10-31 downloaded from the CCDC.
;
_cell_angle_alpha                90.328(4)
_cell_angle_beta                 101.043(4)
_cell_angle_gamma                92.185(4)
_cell_formula_units_Z            2
_cell_length_a                   9.882(2)
_cell_length_b                   10.547(3)
_cell_length_c                   12.689(3)
_cell_measurement_reflns_used    4529
_cell_measurement_temperature    100.(2)
_cell_measurement_theta_max      24.95
_cell_measurement_theta_min      1.64
_cell_volume                     1297.0(5)
_computing_cell_refinement       'SAINT V7.68A (Bruker AXS, 2009)'
_computing_data_reduction        'SAINT V7.68A (Bruker AXS, 2009)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 2008)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      100.(2)
_diffrn_measured_fraction_theta_full 0.996
_diffrn_measured_fraction_theta_max 0.996
_diffrn_measurement_device_type  'Bruker SMART APEX CCD'
_diffrn_measurement_method       'phi and omega scans'
_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  0.0995
_diffrn_reflns_av_sigmaI/netI    0.1093
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_l_max       15
_diffrn_reflns_limit_l_min       -15
_diffrn_reflns_number            14006
_diffrn_reflns_theta_full        24.95
_diffrn_reflns_theta_max         24.95
_diffrn_reflns_theta_min         1.64
_exptl_absorpt_coefficient_mu    0.691
_exptl_absorpt_correction_T_max  0.97
_exptl_absorpt_correction_T_min  0.78
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'SADABS V2008/1 (Bruker AXS)'
_exptl_crystal_colour            violet
_exptl_crystal_density_diffrn    1.377
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       needle
_exptl_crystal_F_000             570
_exptl_crystal_size_max          0.38
_exptl_crystal_size_mid          0.10
_exptl_crystal_size_min          0.05
_refine_diff_density_max         0.484
_refine_diff_density_min         -0.378
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.250
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     668
_refine_ls_number_reflns         4529
_refine_ls_number_restraints     1820
_refine_ls_restrained_S_all      1.136
_refine_ls_R_factor_all          0.1303
_refine_ls_R_factor_gt           0.0614
_refine_ls_shift/su_max          0.022
_refine_ls_shift/su_mean         0.001
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0000P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0943
_refine_ls_wR_factor_ref         0.1086
_reflns_number_gt                2572
_reflns_number_total             4529
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            c8dt03743d2.cif
_cod_data_source_block           I
_cod_depositor_comments          'Adding full bibliography for 7048031.cif.'
_cod_database_code               7048031