Selective four electron reduction of O2 by an iron porphyrin electrocatalyst under fast and slow electron fluxes
Samanta, Subhra; Sengupta, Kushal; Mittra, Kaustuv; Bandyopadhay, Sabyasachi; Dey, Abhishek; Chem.Commun. 48 (2012) 7631–; doi:10.1039/c2cc32832a

data_7108036
_publ_section_title
;
 Selective four electron reduction of O2 by an iron porphyrin
 electrocatalyst under fast and slow electron fluxes
;
_journal_name_full               Chem.Commun.
_journal_page_first              7631
_journal_paper_doi               10.1039/c2cc32832a
_journal_volume                  48
_journal_year                    2012
_chemical_formula_moiety
'C93 H67 Fe4 N16 O Zn, O, 5(C H2 Cl2), 2(Cl), C H2 Cl, 2(H)'
_chemical_formula_sum            'C100 H81 Cl14 Fe4 N16 O2 Zn'
_chemical_formula_weight         2323.88
_chemical_name_systematic
;
?
;
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_Hall           '-P 2yn'
_space_group_name_H-M_alt        'P 1 21/n 1'
_symmetry_space_group_name_Hall  '-P 2yn'
_symmetry_space_group_name_H-M   'P 1 21/n 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_date             2011-07-06
_audit_creation_method
;
Olex2 1.1
(compiled 2011.02.15 svn.r1672, GUI svn.r3494)
;
_cell_angle_alpha                90.00
_cell_angle_beta                 90.830(4)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   14.693(2)
_cell_length_b                   47.081(8)
_cell_length_c                   14.939(2)
_cell_measurement_reflns_used    5620
_cell_measurement_temperature    393(2)
_cell_measurement_theta_max      18.82
_cell_measurement_theta_min      2.20
_cell_volume                     10333(3)
_computing_cell_refinement       'Bruker SMART'
_computing_data_collection       'Bruker SMART'
_computing_data_reduction        'Bruker SAINT'
_computing_molecular_graphics
;
O. V. Dolomanov, L. J. Bourhis, R. J. Gildea, J. A. K. Howard and H. Puschmann,
OLEX2: a complete structure solution, refinement and analysis program.
J. Appl. Cryst. (2009). 42, 339-341.
;
_computing_publication_material
;
O. V. Dolomanov, L. J. Bourhis, R. J. Gildea, J. A. K. Howard and H. Puschmann,
OLEX2: a complete structure solution, refinement and analysis program.
J. Appl. Cryst. (2009). 42, 339-341.
;
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      393(2)
_diffrn_measured_fraction_theta_full 0.990
_diffrn_measured_fraction_theta_max 0.990
_diffrn_measurement_device_type  'CCD area detector'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0933
_diffrn_reflns_av_unetI/netI     0.0626
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_k_max       45
_diffrn_reflns_limit_k_min       -45
_diffrn_reflns_limit_l_max       14
_diffrn_reflns_limit_l_min       -14
_diffrn_reflns_number            61336
_diffrn_reflns_theta_full        20.28
_diffrn_reflns_theta_max         20.28
_diffrn_reflns_theta_min         0.86
_diffrn_source                   'fine-focus sealed tube'
_exptl_absorpt_coefficient_mu    1.196
_exptl_absorpt_correction_T_max  0.9537
_exptl_absorpt_correction_T_min  0.8898
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   Phi-Scan
_exptl_crystal_colour            Purple
_exptl_crystal_density_diffrn    1.494
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       Block
_exptl_crystal_F_000             4724
_exptl_crystal_size_max          0.10
_exptl_crystal_size_mid          0.06
_exptl_crystal_size_min          0.04
_refine_diff_density_max         1.559
_refine_diff_density_min         -1.062
_refine_diff_density_rms         0.133
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.060
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     1232
_refine_ls_number_reflns         9961
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.060
_refine_ls_R_factor_all          0.1189
_refine_ls_R_factor_gt           0.0987
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.1210P)^2^+164.5410P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2439
_refine_ls_wR_factor_ref         0.2606
_reflns_number_gt                8007
_reflns_number_total             9961
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            c2cc32832a.txt
_cod_data_source_block           sqz
_cod_database_code               7108036