Slow Electron Transfer Rates for Fluorinated Cobalt Porphyrins: Electronic and Conformational Factors Modulating Metalloporphyrin ET
Haoran Sun; Valeriy V. Smirnov; Stephen G. DiMagno; Inorganic Chemistry 42 (2003) 6032–6040; doi:10.1021/ic034705o

data_4314295
_publ_section_title
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 Slow Electron Transfer Rates for Fluorinated Cobalt Porphyrins:
 Electronic and Conformational Factors Modulating Metalloporphyrin ET
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_journal_name_full               'Inorganic Chemistry'
_journal_page_first              6032
_journal_page_last               6040
_journal_paper_doi               10.1021/ic034705o
_journal_volume                  42
_journal_year                    2003
_chemical_formula_sum            'C46 Br Co F28 N5'
_chemical_formula_weight         1293.35
_chemical_name_systematic
; 
 ? 
;
_space_group_IT_number           15
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-C 2yc'
_symmetry_space_group_name_H-M   'C 1 2/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                 115.849(7)
_cell_angle_gamma                90.00
_cell_formula_units_Z            8
_cell_length_a                   26.520(4)
_cell_length_b                   13.3262(10)
_cell_length_c                   29.855(3)
_cell_measurement_reflns_used    53
_cell_measurement_temperature    298(2)
_cell_measurement_theta_max      12.46
_cell_measurement_theta_min      3.06
_cell_volume                     9495.4(19)
_computing_cell_refinement       'Bruker XSCANS'
_computing_data_collection       'Bruker XSCANS'
_computing_data_reduction        'Bruker SHELXTL'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      298(2)
_diffrn_measured_fraction_theta_full 0.997
_diffrn_measured_fraction_theta_max 0.997
_diffrn_measurement_device_type  'Bruker P4'
_diffrn_measurement_method       '\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  0.0000
_diffrn_reflns_av_sigmaI/netI    0.0892
_diffrn_reflns_limit_h_max       28
_diffrn_reflns_limit_h_min       -31
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_k_min       0
_diffrn_reflns_limit_l_max       35
_diffrn_reflns_limit_l_min       0
_diffrn_reflns_number            8344
_diffrn_reflns_theta_full        25.00
_diffrn_reflns_theta_max         25.00
_diffrn_reflns_theta_min         1.75
_diffrn_standards_interval_count 47
_diffrn_standards_number         3
_exptl_absorpt_coefficient_mu    1.355
_exptl_absorpt_correction_T_max  0.6081
_exptl_absorpt_correction_T_min  0.4976
_exptl_absorpt_correction_type   empirical
_exptl_crystal_colour            dark_violet
_exptl_crystal_density_diffrn    1.809
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prism
_exptl_crystal_F_000             5000
_exptl_crystal_size_max          0.2
_exptl_crystal_size_mid          0.4
_exptl_crystal_size_min          0.3
_refine_diff_density_max         0.627
_refine_diff_density_min         -0.540
_refine_diff_density_rms         0.122
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.077
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     730
_refine_ls_number_reflns         8344
_refine_ls_number_restraints     306
_refine_ls_restrained_S_all      1.057
_refine_ls_R_factor_all          0.1518
_refine_ls_R_factor_gt           0.0692
_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^)+(0.1000P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1644
_refine_ls_wR_factor_ref         0.2229
_reflns_number_gt                4274
_reflns_number_total             8344
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ic034705orom20030703_060034.cif
_cod_data_source_block           dimag8
_cod_depositor_comments
;
The following automatic conversions were performed:

'_symmetry_cell_setting' value 'Monoclinic' changed to 'monoclinic'
according to the built-in table from CIF Core dictionary named
'cif_core.dic' version 2.4.1 from 2010-06-29.

Automatic conversion script
Id: cif_fix_values 1646 2011-03-28 12:23:43Z adriana 
;
_cod_original_cell_volume        9495.4(18)
_cod_database_code               4314295