Dual-Channel-Mediated Spin Coupling for One-Electron-Oxidized Cobalt(II)-Saddled Porphyrin.
Cheng, Ru-Jen; Chen, Yu-Hsuan; Chen, Ching-Chin; Lee, Gene-Hsiang; Peng, Shie-Ming; Chen, Peter Ping-Yu; Inorganic chemistry 53 (2014) 8848–8850; doi:10.1021/ic501120k

data_4340788
_publ_section_title
;
 Dual-Channel-Mediated Spin Coupling for One-Electron-Oxidized
 Cobalt(II)-Saddled Porphyrin.
;
_journal_issue                   17
_journal_name_full               'Inorganic chemistry'
_journal_page_first              8848
_journal_page_last               8850
_journal_paper_doi               10.1021/ic501120k
_journal_volume                  53
_journal_year                    2014
_chemical_formula_moiety         'C64 H56 Co F12 N4'
_chemical_formula_sum            'C64 H56 Co F12 N4'
_chemical_formula_weight         1168.06
_space_group_IT_number           2
_symmetry_cell_setting           triclinic
_symmetry_Int_Tables_number      2
_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                98.609(2)
_cell_angle_beta                 98.382(2)
_cell_angle_gamma                109.122(2)
_cell_formula_units_Z            2
_cell_length_a                   12.8604(5)
_cell_length_b                   15.3557(6)
_cell_length_c                   15.5556(5)
_cell_measurement_temperature    150(2)
_cell_volume                     2806.64(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 0.991
_diffrn_measured_fraction_theta_max 0.991
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       '\f and \w scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0333
_diffrn_reflns_av_sigmaI/netI    0.0311
_diffrn_reflns_limit_h_max       16
_diffrn_reflns_limit_h_min       -16
_diffrn_reflns_limit_k_max       19
_diffrn_reflns_limit_k_min       -19
_diffrn_reflns_limit_l_max       18
_diffrn_reflns_limit_l_min       -19
_diffrn_reflns_number            46173
_diffrn_reflns_theta_full        26.39
_diffrn_reflns_theta_max         26.39
_diffrn_reflns_theta_min         2.17
_diffrn_source                   'fine-focus sealed tube'
_exptl_absorpt_coefficient_mu    0.390
_exptl_absorpt_correction_T_max  0.9260
_exptl_absorpt_correction_T_min  0.8378
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'SADABS V2008/1 (Bruker AXS Inc.)'
_exptl_crystal_colour            blue
_exptl_crystal_density_diffrn    1.382
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       parallelepiped
_exptl_crystal_F_000             1206
_exptl_crystal_size_max          0.47
_exptl_crystal_size_mid          0.27
_exptl_crystal_size_min          0.20
_refine_diff_density_max         0.478
_refine_diff_density_min         -0.227
_refine_diff_density_rms         0.061
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.100
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     800
_refine_ls_number_reflns         11397
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.100
_refine_ls_R_factor_all          0.0516
_refine_ls_R_factor_gt           0.0393
_refine_ls_shift/su_max          0.007
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0661P)^2^+0.6075P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1071
_refine_ls_wR_factor_ref         0.1135
_reflns_number_gt                9139
_reflns_number_total             11397
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ic501120k_si_004.cif
_cod_data_source_block           cocf3pp
_cod_depositor_comments
'Adding full bibliography for 4340787--4340790.cif.'
_cod_original_cell_volume        2806.63(18)
_cod_database_code               4340788