Electron and Hydrogen-Atom Self-Exchange Reactions of Iron and Cobalt Coordination Complexes
Jeffrey C. Yoder; Justine P. Roth; Emily M. Gussenhoven; Anna S. Larsen; James M. Mayer; Journal of the American Chemical Society 125 (2003) 2629–2640; doi:10.1021/ja0273905

data_4113506
_publ_section_title
;
 Electron and Hydrogen-Atom Self-Exchange Reactions of Iron and Cobalt
 Coordination Complexes
;
_journal_name_full               'Journal of the American Chemical Society'
_journal_page_first              2629
_journal_page_last               2640
_journal_paper_doi               10.1021/ja0273905
_journal_volume                  125
_journal_year                    2003
_chemical_formula_moiety         'C18 H30 Co N12^3+^ 3ClO3^-^ * 1/3 C2 H3 N'
_chemical_formula_sum            'C18.67 H31 Cl3 Co N12.33 O12'
_chemical_formula_weight         785.50
_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                113.5964(14)
_cell_angle_beta                 97.8952(14)
_cell_angle_gamma                106.0959(12)
_cell_formula_units_Z            6
_cell_length_a                   12.9233(3)
_cell_length_b                   19.8358(6)
_cell_length_c                   21.2816(6)
_cell_measurement_reflns_used    402
_cell_measurement_temperature    161(2)
_cell_volume                     4608.3(2)
_computing_cell_refinement       'HKL SCALEPACK'
_computing_data_collection       KappaCCD
_computing_data_reduction        DENZO
_computing_molecular_graphics    'maXus, Zortep'
_computing_publication_material  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1997) '
_diffrn_ambient_temperature      161(2)
_diffrn_measured_fraction_theta_full 0.997
_diffrn_measured_fraction_theta_max 0.997
_diffrn_measurement_device_type  'Nonius KappaCCD'
_diffrn_measurement_method       '\w scans and \f scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71070
_diffrn_reflns_av_R_equivalents  0.0589
_diffrn_reflns_av_sigmaI/netI    0.0869
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_k_max       19
_diffrn_reflns_limit_k_min       -19
_diffrn_reflns_limit_l_max       21
_diffrn_reflns_limit_l_min       -21
_diffrn_reflns_number            91630
_diffrn_reflns_theta_full        20.84
_diffrn_reflns_theta_max         20.84
_diffrn_reflns_theta_min         2.05
_exptl_absorpt_coefficient_mu    0.900
_exptl_absorpt_correction_T_max  0.9564
_exptl_absorpt_correction_T_min  0.8920
_exptl_absorpt_correction_type   scalepack
_exptl_crystal_colour            plate
_exptl_crystal_density_diffrn    1.698
_exptl_crystal_description       red
_exptl_crystal_F_000             2420
_exptl_crystal_size_max          0.13
_exptl_crystal_size_mid          0.10
_exptl_crystal_size_min          0.05
_refine_diff_density_max         1.222
_refine_diff_density_min         -0.795
_refine_diff_density_rms         0.112
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.995
_refine_ls_hydrogen_treatment    'H atoms riding'
_refine_ls_matrix_type           full
_refine_ls_number_parameters     1270
_refine_ls_number_reflns         9662
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      0.995
_refine_ls_R_factor_all          0.0816
_refine_ls_R_factor_gt           0.0482
_refine_ls_shift/su_max          0.204
_refine_ls_shift/su_mean         0.004
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0759P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1173
_refine_ls_wR_factor_ref         0.1343
_reflns_number_gt                6588
_reflns_number_total             9662
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ja0273905-2_s1_2.cif
_cod_data_source_block           shelxl
_cod_depositor_comments
;
The following automatic conversions were performed:

'_refine_ls_weighting_scheme' value 'calc
w=1/[\s^2^(Fo^2^)+(0.0759P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3' was
changed to 'calc'. New tag '_refine_ls_weighting_details' was
created. The value of the new tag was set to
'w=1/[\s^2^(Fo^2^)+(0.0759P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'.

Automatic conversion script
Id: cif_fix_values 3143 2015-03-26 13:38:13Z robertas 
;
_cod_database_code               4113506