Noncovalent Immobilization of a Pyrene-Modified Cobalt Corrole on Carbon Supports for Enhanced Electrocatalytic Oxygen Reduction and Oxygen Evolution in Aqueous Solutions
Lei, Haitao; Liu, Chengyu; Wang, Zhaojun; Zhang, Zongyao; Zhang, Meining; Chang, Xingmao; Zhang, Wei; Cao, Rui; ACS Catalysis 6 (2016) 6429–; doi:10.1021/acscatal.6b01579

data_4513941
_publ_section_title
;
 Noncovalent Immobilization of a Pyrene-Modified Cobalt Corrole on Carbon
 Supports for Enhanced Electrocatalytic Oxygen Reduction and Oxygen
 Evolution in Aqueous Solutions
;
_journal_issue                   10
_journal_name_full               'ACS Catalysis'
_journal_page_first              6429
_journal_paper_doi               10.1021/acscatal.6b01579
_journal_volume                  6
_journal_year                    2016
_chemical_formula_sum            'C65.5 H33.5 Co F10 N6.5 O1.71'
_chemical_formula_weight         1187.70
_chemical_name_systematic
; 
 ? 
;
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2ybc'
_symmetry_space_group_name_H-M   'P 1 21/c 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                90.00
_cell_angle_beta                 90.359(3)
_cell_angle_gamma                90.00
_cell_formula_units_Z            8
_cell_length_a                   17.3254(13)
_cell_length_b                   30.920(3)
_cell_length_c                   23.005(2)
_cell_measurement_reflns_used    9342
_cell_measurement_temperature    150(2)
_cell_measurement_theta_max      25.45
_cell_measurement_theta_min      2.23
_cell_volume                     12323.6(19)
_computing_cell_refinement       'Bruker SAINT'
_computing_data_collection       'Bruker APEX2'
_computing_data_reduction        'Bruker SAINT'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 2008)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      150(2)
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       '\f and \w scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.1711
_diffrn_reflns_av_sigmaI/netI    0.0896
_diffrn_reflns_limit_h_max       20
_diffrn_reflns_limit_h_min       -20
_diffrn_reflns_limit_k_max       35
_diffrn_reflns_limit_k_min       -35
_diffrn_reflns_limit_l_max       26
_diffrn_reflns_limit_l_min       -26
_diffrn_reflns_number            191492
_diffrn_reflns_theta_full        24.41
_diffrn_reflns_theta_max         24.41
_diffrn_reflns_theta_min         2.13
_exptl_absorpt_coefficient_mu    0.356
_exptl_absorpt_correction_T_max  0.9322
_exptl_absorpt_correction_T_min  0.7888
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   sadabs
_exptl_crystal_colour            black
_exptl_crystal_density_diffrn    1.280
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       Prism
_exptl_crystal_F_000             4821
_exptl_crystal_size_max          0.70
_exptl_crystal_size_mid          0.20
_exptl_crystal_size_min          0.20
_refine_diff_density_max         1.897
_refine_diff_density_min         -0.785
_refine_diff_density_rms         0.173
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.459
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     1522
_refine_ls_number_reflns         20261
_refine_ls_number_restraints     9
_refine_ls_restrained_S_all      1.459
_refine_ls_R_factor_all          0.1926
_refine_ls_R_factor_gt           0.1315
_refine_ls_shift/su_max          0.070
_refine_ls_shift/su_mean         0.007
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.2000P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.3704
_refine_ls_wR_factor_ref         0.4059
_reflns_number_gt                12401
_reflns_number_total             20261
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            cs6b01579_si_002.cif
_cod_data_source_block           lht1201s
_cod_depositor_comments
;
The following automatic conversions were performed:

'_symmetry_cell_setting' value 'Monoclinic' changed to 'monoclinic'
according to
/usr/data/users/saulius/crontab/automatic-downloads/rss-feeds/ACS/lib/dictionaries/cif_core.dic
dictionary named 'cif_core.dic' version 2.4.2 from 2011-04-26.

Automatic conversion script
Id: cif_fix_values 4268 2015-11-12 08:31:59Z antanas 

 Adding full bibliography for 4513941.cif.
;
_cod_original_cell_volume        12323.6(18)
_cod_original_sg_symbol_H-M      P2(1)/c
_cod_original_formula_sum        'C65.50 H33.50 Co F10 N6.50 O1.71'
_cod_database_code               4513941