π-Extended nonplanar cobalt porphyrins immobilized on MWCNTs as efficient electrocatalysts for selective oxygen reduction reaction.
Bulbul, Amir Sohel; Rathour, Vikram; Ganesan, Vellaichamy; Sankar, Muniappan; Chemical communications (Cambridge, England) 60 (2024) 3146–3149; doi:10.1039/d3cc05803d

data_7132655
_publ_section_title
;
 &#x3c0;-Extended nonplanar cobalt porphyrins immobilized on MWCNTs as
 efficient electrocatalysts for selective oxygen reduction reaction.
;
_journal_issue                   23
_journal_name_full               'Chemical communications (Cambridge, England)'
_journal_page_first              3146
_journal_page_last               3149
_journal_paper_doi               10.1039/d3cc05803d
_journal_volume                  60
_journal_year                    2024
_chemical_formula_moiety         'C57 H34 Cl Co N6 O5'
_chemical_formula_sum            'C57 H34 Cl Co N6 O5'
_chemical_formula_weight         977.28
_chemical_properties_physical    Heat-sensitive
_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_Hall           '-P 1'
_space_group_name_H-M_alt        'P -1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     dual
_audit_creation_date             2023-07-24
_audit_creation_method
;
Olex2 1.5
(compiled 2023.03.06 svn.rbb2c1857 for OlexSys, GUI svn.r6748)
;
_audit_update_record
;
2023-08-26 deposited with the CCDC.	2024-01-30 downloaded from the CCDC.
;
_cell_angle_alpha                73.222(2)
_cell_angle_beta                 89.394(2)
_cell_angle_gamma                84.620(2)
_cell_formula_units_Z            2
_cell_length_a                   10.5787(5)
_cell_length_b                   13.3611(6)
_cell_length_c                   18.6693(8)
_cell_measurement_reflns_used    9898
_cell_measurement_temperature    104.00
_cell_measurement_theta_max      22.6458
_cell_measurement_theta_min      2.2277
_cell_volume                     2514.9(2)
_computing_cell_refinement       'SAINT V8.40B (Bruker AXS LLC, 2019)'
_computing_data_collection
'Bruker APEX4 v2022.1-0 (Bruker AXS Inc., 2022)'
_computing_data_reduction        'SAINT V8.40B (Bruker AXS LLC, 2019)'
_computing_molecular_graphics    'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_structure_refinement  'XL  (Sheldrick, 2008)'
_computing_structure_solution    'SHELXT 2018/2 (Sheldrick, 2018)'
_diffrn_ambient_temperature      104.00
_diffrn_measured_fraction_theta_full 0.996
_diffrn_measured_fraction_theta_max 0.994
_diffrn_measurement_device_type  'Bruker D8 QUEST Photon III C7'
_diffrn_measurement_method       '\f and \w scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0984
_diffrn_reflns_av_unetI/netI     0.0558
_diffrn_reflns_Laue_measured_fraction_full 0.996
_diffrn_reflns_Laue_measured_fraction_max 0.994
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_l_max       22
_diffrn_reflns_limit_l_min       -22
_diffrn_reflns_number            125502
_diffrn_reflns_point_group_measured_fraction_full 0.996
_diffrn_reflns_point_group_measured_fraction_max 0.994
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         25.259
_diffrn_reflns_theta_min         1.934
_diffrn_source                   'micsro-focus-sealed tube'
_diffrn_source_current           1.4
_diffrn_source_power             0.07
_diffrn_source_voltage           50.0
_exptl_absorpt_coefficient_mu    0.449
_exptl_absorpt_correction_T_max  0.7452
_exptl_absorpt_correction_T_min  0.6822
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
SADABS-2016/2 (Bruker,2016/2) was used for absorption correction.
wR2(int) was 0.1121 before and 0.0672 after correction.
The Ratio of minimum to maximum transmission is 0.9155.
The \l/2 correction factor is Not present.
;
_exptl_crystal_colour            'metallic dark blue'
_exptl_crystal_colour_lustre     metallic
_exptl_crystal_colour_modifier   dark
_exptl_crystal_colour_primary    blue
_exptl_crystal_density_diffrn    1.291
_exptl_crystal_description       block
_exptl_crystal_F_000             1004
_exptl_crystal_preparation       'slow evaporation'
_exptl_crystal_recrystallization_method methanol,chloroform
_exptl_crystal_size_max          0.274
_exptl_crystal_size_mid          0.228
_exptl_crystal_size_min          0.142
_refine_diff_density_max         0.632
_refine_diff_density_min         -1.497
_refine_diff_density_rms         0.094
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.054
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     635
_refine_ls_number_reflns         9076
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.054
_refine_ls_R_factor_all          0.1041
_refine_ls_R_factor_gt           0.0777
_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^)+(0.0750P)^2^+9.7450P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1843
_refine_ls_wR_factor_ref         0.1978
_reflns_Friedel_coverage         0.000
_reflns_number_gt                6804
_reflns_number_total             9076
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            d3cc05803d2.cif
_cod_data_source_block           ms_asb_cotfpmbvcn_2_3_0360_0m
_cod_depositor_comments          'Adding full bibliography for 7132655.cif.'
_cod_database_code               7132655
_shelx_shelxl_version_number     2019/1
_shelx_estimated_absorpt_t_max   0.939
_shelx_estimated_absorpt_t_min   0.887
_olex2_refinement_description
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups
 At 1.5 times of:
  All C(H,H,H) groups, All O(H) groups
2.a Aromatic/amide H refined with riding coordinates:
 C7(H7), C8(H8), C17(H17), C18(H18), C22(H22), C23(H23), C24(H24), C25(H25),
 C32(H32), C33(H33), C34(H34), C35(H35), C38(H38), C39(H39), C40(H40), C41(H41),
  C42(H42), C43(H43), C50(H50), C52(H52), C53(H53), C54(H54), C55(H55), C56(H56)
2.b Idealised Me refined as rotating group:
 C46(H46A,H46B,H46C), C49(H49A,H49B,H49C), C57(H57A,H57B,H57C)
2.c Idealised tetrahedral OH refined as rotating group:
 O5(H5)
;
_smtbx_masks_void_probe_radius   1.2
_smtbx_masks_void_truncation_radius 1.2
_shelx_res_checksum              94390
_shelx_hkl_checksum              52051
_shelx_fab_checksum              10571
_olex2_submission_special_instructions 'No special instructions were received'