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_7701153
_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 H71 Co N4 O8, 2(C H4 O)'
_chemical_formula_sum            'C54 H79 Co N4 O10'
_chemical_formula_weight         1003.14
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_Hall           '-P 2ybc'
_space_group_name_H-M_alt        'P 1 21/c 1'
_symmetry_space_group_name_Hall  '-P 2ybc'
_symmetry_space_group_name_H-M   'P 1 21/c 1'
_atom_sites_solution_hydrogens   mixed
_atom_sites_solution_primary     dual
_audit_creation_date             2018-03-10
_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                90
_cell_angle_beta                 111.054(5)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   13.196(2)
_cell_length_b                   38.556(6)
_cell_length_c                   11.3194(16)
_cell_measurement_reflns_used    5146
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      20.5
_cell_measurement_theta_min      2.5
_cell_volume                     5374.7(14)
_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 1.000
_diffrn_measured_fraction_theta_max 0.998
_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     0.1496
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 0.998
_diffrn_reflns_limit_h_max       16
_diffrn_reflns_limit_h_min       -17
_diffrn_reflns_limit_k_max       51
_diffrn_reflns_limit_k_min       0
_diffrn_reflns_limit_l_max       15
_diffrn_reflns_limit_l_min       0
_diffrn_reflns_number            13523
_diffrn_reflns_point_group_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 0.998
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         28.29
_diffrn_reflns_theta_min         1.58
_diffrn_source                   'microfocus sealed X-ray tube'
_diffrn_source_type              'Incoatec I\ms'
_exptl_absorpt_coefficient_mu    0.378
_exptl_absorpt_correction_T_max  0.9791
_exptl_absorpt_correction_T_min  0.8886
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'SADABS, Sheldrick, 1997'
_exptl_crystal_colour            'metallic dark pink'
_exptl_crystal_colour_lustre     metallic
_exptl_crystal_colour_modifier   dark
_exptl_crystal_colour_primary    pink
_exptl_crystal_density_diffrn    1.231
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       rod
_exptl_crystal_F_000             2152
_exptl_crystal_size_max          0.32
_exptl_crystal_size_mid          0.146
_exptl_crystal_size_min          0.056
_refine_diff_density_max         0.521
_refine_diff_density_min         -0.511
_refine_diff_density_rms         0.083
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.997
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     648
_refine_ls_number_reflns         13309
_refine_ls_number_restraints     3
_refine_ls_restrained_S_all      0.998
_refine_ls_R_factor_all          0.1587
_refine_ls_R_factor_gt           0.0637
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0540P)^2^+0.3160P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1139
_refine_ls_wR_factor_ref         0.1435
_reflns_Friedel_coverage         0.000
_reflns_number_gt                6930
_reflns_number_total             13309
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            c9dt03158h2.cif
_cod_data_source_block           wdeb
_cod_depositor_comments
'Adding full bibliography for 7701152--7701154.cif.'
_cod_original_cell_volume        5374.8(14)
_cod_database_code               7701153
_shelx_shelxl_version_number     2014/7
_shelx_estimated_absorpt_t_max   0.979
_shelx_estimated_absorpt_t_min   0.889
_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, All O(H) groups
2.a Secondary CH2 refined with riding coordinates:
 C22(H22A,H22B), C37(H37A,H37B)
2.b Aromatic/amide H refined with riding coordinates:
 C7(H7), C15(H15), C3(H3), C24(H24), C6(H6), C30(H30), C39(H39), C9(H9),
 C45(H45)
2.c Idealised Me refined as rotating group:
 C29(H29A,H29B,H29C), C12(H12A,H12B,H12C), C36(H36A,H36B,H36C), C51(H51A,H51B,
 H51C), C21(H21A,H21B,H21C), C28(H28A,H28B,H28C), C19(H19A,H19B,H19C), C13(H13A,
 H13B,H13C), C20(H20A,H20B,H20C), C27(H27A,H27B,H27C), C50(H50A,H50B,H50C),
 C54(H54A,H54B,H54C), C14(H14A,H14B,H14C), C34(H34A,H34B,H34C), C35(H35A,H35B,
 H35C), C49(H49A,H49B,H49C), C42(H42A,H42B,H42C), C44(H44A,H44B,H44C), C43(H43A,
 H43B,H43C), C52(H52A,H52B,H52C), C53(H53A,H53B,H53C)
2.d Idealised tetrahedral OH refined as rotating group:
 O9(H9A), O10(H10)
;
_olex2_submission_special_instructions 'No special instructions were received'