2D self-assembly of twisted porphyrins appended on multiwalled carbon nanotubes for the oxygen reduction reaction.
Bhardwaj, Varusha; Singh, Varsha; Ganesan, Vellaichamy; Sankar, Muniappan; Dalton transactions (Cambridge, England : 2003) 54 (2025) 14123–14131; doi:10.1039/d5dt01591j

data_7719307
_publ_section_title
;
 2D self-assembly of twisted porphyrins appended on multiwalled carbon
 nanotubes for the oxygen reduction reaction.
;
_journal_issue                   37
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              14123
_journal_page_last               14131
_journal_paper_doi               10.1039/d5dt01591j
_journal_volume                  54
_journal_year                    2025
_chemical_formula_moiety         'C48 H24 Co N8'
_chemical_formula_sum            'C48 H24 Co N8'
_chemical_formula_weight         771.68
_space_group_crystal_system      monoclinic
_space_group_IT_number           15
_space_group_name_Hall           '-C 2yc'
_space_group_name_H-M_alt        'C 1 2/c 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     iterative
_audit_creation_date             2024-12-06
_audit_creation_method
;
Olex2 1.5
(compiled 2024.02.16 svn.r378c4104 for OlexSys, GUI svn.r6928)
;
_audit_update_record
;
2025-05-25 deposited with the CCDC.	2025-08-26 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 103.093(2)
_cell_angle_gamma                90
_cell_formula_units_Z            8
_cell_length_a                   48.872(3)
_cell_length_b                   12.4811(6)
_cell_length_c                   12.4824(6)
_cell_measurement_reflns_used    9912
_cell_measurement_temperature    100.00
_cell_measurement_theta_max      26.248
_cell_measurement_theta_min      2.445
_cell_volume                     7416.0(7)
_computing_cell_refinement       'SAINT V8.40B (?, 2016)'
_computing_data_reduction        'SAINT V8.40B (?, 2016)'
_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    'olex2.solve 1.5 (Bourhis et al., 2015)'
_diffrn_ambient_temperature      100.00
_diffrn_detector_area_resol_mean 7.4074
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 0.997
_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  0.0577
_diffrn_reflns_av_unetI/netI     0.0281
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 0.997
_diffrn_reflns_limit_h_max       60
_diffrn_reflns_limit_h_min       -60
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_l_max       15
_diffrn_reflns_limit_l_min       -15
_diffrn_reflns_number            81702
_diffrn_reflns_point_group_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 0.997
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         26.365
_diffrn_reflns_theta_min         1.687
_diffrn_source                   'micro focus sealed tube'
_exptl_absorpt_coefficient_mu    0.511
_exptl_absorpt_correction_T_max  0.7454
_exptl_absorpt_correction_T_min  0.6835
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
SADABS-2016/2 (Bruker,2016/2) was used for absorption correction.
wR2(int) was 0.1043 before and 0.0535 after correction.
The Ratio of minimum to maximum transmission is 0.9170.
The \l/2 correction factor is Not present.
;
_exptl_crystal_density_diffrn    1.382
_exptl_crystal_description       block
_exptl_crystal_F_000             3160
_exptl_crystal_recrystallization_method
'Re-crystallisation from solvent: Chloroform/Methanol'
_refine_diff_density_max         0.329
_refine_diff_density_min         -0.381
_refine_diff_density_rms         0.054
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.023
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     514
_refine_ls_number_reflns         7550
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.023
_refine_ls_R_factor_all          0.0429
_refine_ls_R_factor_gt           0.0339
_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^)+(0.0452P)^2^+8.0156P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0832
_refine_ls_wR_factor_ref         0.0885
_reflns_Friedel_coverage         0.000
_reflns_number_gt                6347
_reflns_number_total             7550
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            d5dt01591j2.cif
_cod_data_source_block           ms_vb_cocn4_1182_0ma
_cod_depositor_comments          'Adding full bibliography for 7719307.cif.'
_cod_original_cell_volume        7416.0(6)
_cod_database_code               7719307
_shelx_shelxl_version_number     2019/1
_olex2_refinement_description
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups
2.a Aromatic/amide H refined with riding coordinates:
 C17(H17), C18(H18), C00R(H00R), C00W(H00W), C010(H010), C8(H8), C014(H014),
 C015(H015), C016(H016), C017(H017), C7(H7), C019(H019), C01A(H01A), C01B(H01B),
  C01C(H01C), C01D(H01D), C01E(H01E), C01F(H01F), C01G(H01G), C01H(H01H),
 C01I(H01I), C01J(H01J), C01K(H01K), C01L(H01L)
;
_shelx_res_checksum              26781
_shelx_hkl_checksum              94192
_olex2_submission_special_instructions 'No special instructions were received'