Influence of nitro substituents on the redox, electronic, and proton reduction catalytic behavior of phenolate-based [N<sub>2</sub>O<sub>3</sub>]-type cobalt(iii) complexes.
Basu, Debashis; Mazumder, Shivnath; Kpogo, Kenneth K.; Verani, Cláudio N; Dalton transactions (Cambridge, England : 2003) 48 (2019) 14669–14677; doi:10.1039/c9dt03158h

data_7701152
_publ_section_title
;
 Influence of nitro substituents on the redox, electronic, and proton
 reduction catalytic behavior of phenolate-based
 [N<sub>2</sub>O<sub>3</sub>]-type cobalt(iii) complexes.
;
_journal_issue                   39
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              14669
_journal_page_last               14677
_journal_paper_doi               10.1039/c9dt03158h
_journal_volume                  48
_journal_year                    2019
_chemical_formula_moiety         'C52 H70 Cl2 Co N2 O4'
_chemical_formula_sum            'C52 H70 Cl2 Co N2 O4'
_chemical_formula_weight         916.93
_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_date             2018-03-25
_audit_creation_method
;
Olex2 1.2
(compiled 2017.08.10 svn.r3458 for OlexSys, GUI svn.r5381)
;
_audit_update_record
;
2019-08-02 deposited with the CCDC.    2019-09-16 downloaded from the CCDC.
;
_cell_angle_alpha                91.171(4)
_cell_angle_beta                 109.941(3)
_cell_angle_gamma                95.805(4)
_cell_formula_units_Z            2
_cell_length_a                   12.2154(10)
_cell_length_b                   14.5086(12)
_cell_length_c                   14.9325(11)
_cell_measurement_reflns_used    8185
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      28.3
_cell_measurement_theta_min      2.8
_cell_volume                     2470.8(3)
_computing_cell_refinement       'Bruker APEX2'
_computing_data_collection       'Bruker APEX2'
_computing_data_reduction        'Bruker APEX2'
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'ShelXL (Sheldrick, 2015)'
_computing_structure_solution    'ShelXT (Sheldrick, 2015)'
_diffrn_ambient_temperature      100.15
_diffrn_detector                 'Bruker APEX2 area detector'
_diffrn_detector_area_resol_mean 7.9
_diffrn_detector_type            'CCD area detector'
_diffrn_measured_fraction_theta_full 0.958
_diffrn_measured_fraction_theta_max 0.953
_diffrn_measurement_device       'three-circle diffractometer'
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       '\w and \f scans'
_diffrn_radiation_monochromator  'mirror optics'
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0000
_diffrn_reflns_av_unetI/netI     0.0365
_diffrn_reflns_Laue_measured_fraction_full 0.958
_diffrn_reflns_Laue_measured_fraction_max 0.953
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_h_min       -16
_diffrn_reflns_limit_k_max       19
_diffrn_reflns_limit_k_min       -19
_diffrn_reflns_limit_l_max       19
_diffrn_reflns_limit_l_min       0
_diffrn_reflns_number            11969
_diffrn_reflns_point_group_measured_fraction_full 0.958
_diffrn_reflns_point_group_measured_fraction_max 0.953
_diffrn_reflns_theta_full        28.300
_diffrn_reflns_theta_max         28.36
_diffrn_reflns_theta_min         1.45
_diffrn_source                   'microfocus sealed X-ray tube'
_diffrn_source_type              'Incoatec I\ms'
_exptl_absorpt_coefficient_mu    0.500
_exptl_absorpt_correction_T_max  0.9279
_exptl_absorpt_correction_T_min  0.8216
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'SADABS, Sheldrick, 1997'
_exptl_crystal_colour            dark
_exptl_crystal_density_diffrn    1.232
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       fragment
_exptl_crystal_F_000             978
_exptl_crystal_size_max          0.409
_exptl_crystal_size_mid          0.213
_exptl_crystal_size_min          0.152
_refine_diff_density_max         1.064
_refine_diff_density_min         -0.607
_refine_diff_density_rms         0.106
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.065
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     569
_refine_ls_number_reflns         11969
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.065
_refine_ls_R_factor_all          0.0530
_refine_ls_R_factor_gt           0.0426
_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^)+(0.0574P)^2^+2.1252P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1084
_refine_ls_wR_factor_ref         0.1212
_reflns_Friedel_coverage         0.000
_reflns_number_gt                10153
_reflns_number_total             11969
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            c9dt03158h2.cif
_cod_data_source_block           ydeb
_cod_depositor_comments
'Adding full bibliography for 7701152--7701154.cif.'
_cod_database_code               7701152
_shelx_shelxl_version_number     2014/7
_shelx_estimated_absorpt_t_max   0.928
_shelx_estimated_absorpt_t_min   0.822
_olex2_refinement_description
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2.a Secondary CH2 refined with riding coordinates:
 C00R(H00D,H00F), C012(H01D,H01E)
2.b Aromatic/amide H refined with riding coordinates:
 C00E(H00E), C00G(H00G), C00J(H00J), C00K(H00K), C00P(H00P), C00Q(H00Q),
 C00U(H00U), C00Y(H00Y), C010(H010)
2.c Idealised Me refined as rotating group:
 C00O(H00A,H00B,H00C), C00W(H00H,H00I,H00L), C00Z(H00M,H00N,H00O), C011(H01A,
 H01B,H01C), C016(H01F,H01G,H01H), C019(H01I,H01J,H01K), C01C(H01L,H01M,H01N),
 C01D(H01O,H01P,H01Q), C01E(H01R,H01S,H01T), C01F(H01U,H01V,H01W), C01H(H01X,
 H01Y,H), C01I(H01Z,HA,HB), C01J(H01,HC,HD), C01K(H0AA,HE,HF), C01L(H1AA,HG,HH),
  C01M(H2AA,HI,HJ), C01N(H3AA,HK,HL), C01O(H4AA,HM,HN), C01P(H5AA,HO,HP)
;
_olex2_submission_special_instructions 'No special instructions were received'