Oxygen reduction reactivity of cobalt(ii) hangman porphyrins
McGuire Jr., Robert; Dogutan, Dilek K.; Teets, Thomas S.; Suntivich, Jin; Shao-Horn, Yang; Nocera, Daniel G.; Chemical Science 1 (2010) 411–; doi:10.1039/c0sc00281j

data_1515829
_publ_section_title
;
 Oxygen reduction reactivity of cobalt(ii) hangman porphyrins
;
_journal_issue                   3
_journal_name_full               'Chemical Science'
_journal_page_first              411
_journal_paper_doi               10.1039/c0sc00281j
_journal_volume                  1
_journal_year                    2010
_chemical_formula_sum            'C78.5 H79 Co N4 O3.5'
_chemical_formula_weight         1193.39
_chemical_name_systematic
;
?
;
_space_group_IT_number           2
_symmetry_cell_setting           triclinic
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                100.854(4)
_cell_angle_beta                 103.727(4)
_cell_angle_gamma                109.497(4)
_cell_formula_units_Z            2
_cell_length_a                   13.6816(8)
_cell_length_b                   14.9382(8)
_cell_length_c                   19.8125(12)
_cell_measurement_temperature    100(2)
_cell_volume                     3546.3(4)
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      100(2)
_diffrn_measured_fraction_theta_full 0.950
_diffrn_measured_fraction_theta_max 0.950
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54178
_diffrn_reflns_av_R_equivalents  0.0000
_diffrn_reflns_av_sigmaI/netI    0.0863
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_h_min       -16
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_k_min       -18
_diffrn_reflns_limit_l_max       23
_diffrn_reflns_limit_l_min       0
_diffrn_reflns_number            12895
_diffrn_reflns_theta_full        70.44
_diffrn_reflns_theta_max         70.44
_diffrn_reflns_theta_min         2.40
_exptl_absorpt_coefficient_mu    2.271
_exptl_absorpt_correction_T_max  0.8949
_exptl_absorpt_correction_T_min  0.3964
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   sadabs
_exptl_crystal_colour            purple
_exptl_crystal_density_diffrn    1.118
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       Plate
_exptl_crystal_F_000             1266
_exptl_crystal_size_max          0.50
_exptl_crystal_size_mid          0.50
_exptl_crystal_size_min          0.05
_refine_diff_density_max         1.279
_refine_diff_density_min         -0.451
_refine_diff_density_rms         0.122
_refine_ls_extinction_coef       0.0084(9)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc^2^\l^3^/sin(2\q)]^-1/4^
_refine_ls_extinction_method     SHELXL
_refine_ls_goodness_of_fit_ref   1.218
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     883
_refine_ls_number_reflns         12895
_refine_ls_number_restraints     159
_refine_ls_restrained_S_all      1.219
_refine_ls_R_factor_all          0.1593
_refine_ls_R_factor_gt           0.1232
_refine_ls_shift/su_max          0.003
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.2000P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.3330
_refine_ls_wR_factor_ref         0.3578
_reflns_number_gt                8069
_reflns_number_total             12895
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            c0sc00281j.txt
_cod_data_source_block           twin42
_cod_depositor_comments
;
The following automatic conversions were performed:

'_symmetry_cell_setting' value 'Triclinic' changed to 'triclinic'
according to
/usr/data/users/saulius/automatic-downloads/retrospective/RSC/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 2281 2013-09-26 08:29:07Z andrius 
;
_cod_original_sg_symbol_H-M      P-1
_cod_original_formula_sum        'C78.50 H79 Co N4 O3.50'
_cod_database_code               1515829