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_7701154
_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         'C27 H20 Co N5 O10, 3(C2 H3 N)'
_chemical_formula_sum            'C33 H29 Co N8 O10'
_chemical_formula_weight         756.57
_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   mixed
_audit_creation_date             2018-04-07
_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                88.368(4)
_cell_angle_beta                 66.364(3)
_cell_angle_gamma                77.712(4)
_cell_formula_units_Z            2
_cell_length_a                   11.4337(8)
_cell_length_b                   12.5296(8)
_cell_length_c                   13.2100(9)
_cell_measurement_reflns_used    8675
_cell_measurement_temperature    100.1
_cell_measurement_theta_max      21.74
_cell_measurement_theta_min      2.30
_cell_volume                     1690.6(2)
_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
;
olex2.solve (L.J. Bourhis, O.V. Dolomanov, R.J. Gildea, J.A.K. Howard,
H. Puschmann, in preparation, 2011)
;
_diffrn_ambient_temperature      100.1
_diffrn_detector                 'Bruker APEX2 area detector'
_diffrn_detector_area_resol_mean 7.9
_diffrn_detector_type            'CCD area detector'
_diffrn_measured_fraction_theta_full 0.937
_diffrn_measured_fraction_theta_max 0.905
_diffrn_measurement_device       'three-circle diffractometer'
_diffrn_measurement_device_type  'Bruker SMART APEX2 area detector'
_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  0.1505
_diffrn_reflns_av_unetI/netI     0.1583
_diffrn_reflns_Laue_measured_fraction_full 0.937
_diffrn_reflns_Laue_measured_fraction_max 0.905
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_l_max       17
_diffrn_reflns_limit_l_min       -17
_diffrn_reflns_number            81183
_diffrn_reflns_point_group_measured_fraction_full 0.937
_diffrn_reflns_point_group_measured_fraction_max 0.905
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         27.523
_diffrn_reflns_theta_min         1.667
_diffrn_source                   'microfocus sealed X-ray tube'
_diffrn_source_type              'Incoatec I\ms'
_exptl_absorpt_coefficient_mu    0.578
_exptl_absorpt_correction_T_max  0.8670
_exptl_absorpt_correction_T_min  0.7978
_exptl_absorpt_correction_type   multi-scan
_exptl_crystal_colour            'dull dark green'
_exptl_crystal_colour_lustre     dull
_exptl_crystal_colour_modifier   dark
_exptl_crystal_colour_primary    green
_exptl_crystal_density_diffrn    1.486
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       hexagonal
_exptl_crystal_F_000             780
_exptl_crystal_size_max          0.409
_exptl_crystal_size_mid          0.334
_exptl_crystal_size_min          0.254
_refine_diff_density_max         0.846
_refine_diff_density_min         -0.851
_refine_diff_density_rms         0.099
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.962
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     473
_refine_ls_number_reflns         7041
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      0.962
_refine_ls_R_factor_all          0.1456
_refine_ls_R_factor_gt           0.0648
_refine_ls_shift/su_max          0.393
_refine_ls_shift/su_mean         0.078
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0908P)^2^] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1475
_refine_ls_wR_factor_ref         0.1733
_reflns_Friedel_coverage         0.000
_reflns_number_gt                3625
_reflns_number_total             7041
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            c9dt03158h2.cif
_cod_data_source_block           hbcudtl5_0m
_cod_depositor_comments
'Adding full bibliography for 7701152--7701154.cif.'
_cod_database_code               7701154
_shelx_shelxl_version_number     2014/7
_shelx_estimated_absorpt_t_max   0.867
_shelx_estimated_absorpt_t_min   0.798
_olex2_refinement_description
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups, All C(H,H,H) groups
 At 1.5 times of:
  All O(H,H) groups
2.a Rotating group:
 O1(H1A,H1B)
2.b Secondary CH2 refined with riding coordinates:
 C22(H22A,H22B), C40(H40A,H40B)
2.c Aromatic/amide H refined with riding coordinates:
 C12(H12), C16(H16), C27(H27), C28(H28), C29(H29), C30(H30), C33(H33),
 C35(H35), C36(H36), C37(H37), C38(H38), C39(H39), C41(H41), C42(H42)
2.d Idealised Me refined as rotating group:
 C6(H6A,H6B,H6C), C2(H2A,H2B,H2C), C17(H17A,H17B,H17C)
;
_olex2_submission_special_instructions 'No special instructions were received'