Synergic effect on oxygen reduction reaction of strapped iron porphyrins polymerized around carbon nanotubes
Hanana, Manel; Arcostanzo, Hélène; Das, Pradip K.; Bouget, Morgane; Le Gac, Stéphane; Okuno, Hanako; Cornut, Renaud; Jousselme, Bruno; Dorcet, Vincent; Boitrel, Bernard; Campidelli, Stéphane; New Journal of Chemistry 42 (2018) 19749–; doi:10.1039/C8NJ04516J

data_7057872
_publ_section_title
;
 Synergic effect on oxygen reduction reaction of strapped iron porphyrins
 polymerized around carbon nanotubes
;
_journal_issue                   24
_journal_name_full               'New Journal of Chemistry'
_journal_page_first              19749
_journal_paper_doi               10.1039/C8NJ04516J
_journal_volume                  42
_journal_year                    2018
_chemical_compound_source        'synthesis as described'
_chemical_formula_moiety         'C75 H48 Fe N6 O10'
_chemical_formula_sum            'C75 H48 Fe N6 O10'
_chemical_formula_weight         1249.04
_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   geom
_audit_update_record
;
2018-07-06 deposited with the CCDC.
2018-10-30 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 104.175(2)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   16.0673(8)
_cell_length_b                   15.0517(6)
_cell_length_c                   29.0440(14)
_cell_measurement_reflns_used    9370
_cell_measurement_temperature    150(2)
_cell_measurement_theta_max      27.46
_cell_measurement_theta_min      2.56
_cell_measurement_wavelength     0.71073
_cell_volume                     6810.1(5)
_computing_cell_refinement       'Bruker APEX2 (Bruker, 2014)'
_computing_data_collection       'Bruker APEX2 (Bruker, 2014)'
_computing_data_reduction        'Bruker APEX2 (Bruker, 2014)'
_computing_molecular_graphics
'SXGRAPH (Farrugia, 1999), Mercury (CSD, 2014)'
_computing_publication_material  'CRYSCALC (T. Roisnel, local program, 2016)'
_computing_structure_refinement  'SHELXL-2016/6 (Sheldrick, 2016)'
_computing_structure_solution    'SHELXT (Sheldrick, 2015)'
_diffrn_ambient_temperature      150(2)
_diffrn_detector                 'CCD plate'
_diffrn_measured_fraction_theta_full 0.997
_diffrn_measured_fraction_theta_max 0.994
_diffrn_measurement_device_type  'APEXII, Bruker-AXS'
_diffrn_measurement_method       'CCD rotation images, thin slices'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_probe          x-ray
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0547
_diffrn_reflns_av_unetI/netI     0.0856
_diffrn_reflns_limit_h_max       19
_diffrn_reflns_limit_h_min       -20
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_k_min       -19
_diffrn_reflns_limit_l_max       37
_diffrn_reflns_limit_l_min       -37
_diffrn_reflns_number            51054
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         27.484
_diffrn_reflns_theta_min         2.945
_exptl_absorpt_coefficient_mu    0.283
_exptl_absorpt_correction_T_max  0.948
_exptl_absorpt_correction_T_min  0.840
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
  [Sheldrick, G.M. (2014). SADABS Bruker AXS Inc., Madison, Wisconsin, USA]
;
_exptl_crystal_colour            black
_exptl_crystal_density_diffrn    1.218
_exptl_crystal_description       stick
_exptl_crystal_F_000             2584
_exptl_crystal_size_max          0.600
_exptl_crystal_size_mid          0.220
_exptl_crystal_size_min          0.190
_refine_diff_density_max         1.555
_refine_diff_density_min         -1.085
_refine_diff_density_rms         0.094
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.018
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     840
_refine_ls_number_reflns         15532
_refine_ls_number_restraints     59
_refine_ls_restrained_S_all      1.021
_refine_ls_R_factor_all          0.1747
_refine_ls_R_factor_gt           0.1065
_refine_ls_shift/su_max          0.009
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.1635P)^2^+13.4943P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2756
_refine_ls_wR_factor_ref         0.3234
_reflns_number_gt                8594
_reflns_number_total             15532
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            c8nj04516j2.cif
_cod_data_source_block           PD81
_cod_depositor_comments          'Adding full bibliography for 7057872.cif.'
_cod_database_code               7057872
_shelx_res_checksum              85999
_shelx_fab_checksum              94347