"Criss-Crossed" Dinucleating Behavior of an N4 Schiff Base Ligand: Formation of a μ-OH,μ-O2 Dicobalt(III) Core via O2 Activation
Yae In Cho; David M. Joseph; Michael J. Rose; Inorganic Chemistry 52 (2013) 13298–13300; doi:10.1021/ic402391f

data_4336935
_publ_contact_author_address
;
Department of Chemistry
The University of Texas at Austin,
105 E 24th St
Austin, TX  78712
USA
;
_publ_contact_author_email       mrose@cm.utexas.edu
_publ_contact_author_name        'Michael J. Rose'
_publ_section_title
;
 "Criss-Crossed" Dinucleating Behavior of an N4 Schiff Base Ligand:
 Formation of a \m-OH,\m-O2 Dicobalt(III) Core via O2 Activation
;
_journal_name_full               'Inorganic Chemistry'
_journal_page_first              13298
_journal_page_last               13300
_journal_paper_doi               10.1021/ic402391f
_journal_volume                  52
_journal_year                    2013
_chemical_formula_moiety
'2[(C14H14N4)Co] 4+, O H 1-, O2, 3 B F4 1-, 2 C2 H3 N, 1/3 H2 O'
_chemical_formula_sum            'C32 H35.67 B3 Co2 F12 N10 O3.34'
_chemical_formula_weight         992.02
_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                75.856(3)
_cell_angle_beta                 73.453(4)
_cell_angle_gamma                68.595(3)
_cell_formula_units_Z            2
_cell_length_a                   10.372(2)
_cell_length_b                   13.560(2)
_cell_length_c                   16.459(3)
_cell_measurement_reflns_used    9355
_cell_measurement_temperature    153(2)
_cell_measurement_theta_max      27.5
_cell_measurement_theta_min      2.0
_cell_volume                     2040.2(6)
_computing_cell_refinement       'CrystalClear (Rigaku Inc., 2008)'
_computing_data_collection       'CrystalClear (Rigaku Inc., 2008)'
_computing_data_reduction        'CrystalClear (Rigaku Inc., 2008)'
_computing_molecular_graphics    'XP SHELXTL/PC, Siemens Analytical'
_computing_publication_material  'XP SHELXTL/PC, Siemens Analytical'
_computing_structure_refinement  'XL SHELXTL/PC, Siemens Analytical'
_computing_structure_solution
;

SIR97 - Altomare A., Burla M.C., Camalli M., Cascarano G.L., Giacovazzo C., 
Guagliardi A., Moliterni A.G.G., Polidori G.,Spagna R.
;
_diffrn_ambient_temperature      153(2)
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measurement_device_type  'Rigaku SCX-Mini with Mercury 2 CCD'
_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  0.0573
_diffrn_reflns_av_sigmaI/netI    0.0384
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_k_min       -17
_diffrn_reflns_limit_l_max       21
_diffrn_reflns_limit_l_min       -21
_diffrn_reflns_number            43457
_diffrn_reflns_theta_full        27.50
_diffrn_reflns_theta_max         27.50
_diffrn_reflns_theta_min         1.63
_exptl_absorpt_coefficient_mu    0.917
_exptl_absorpt_correction_T_max  1.00
_exptl_absorpt_correction_T_min  0.740
_exptl_absorpt_process_details
;
Abscor. T. Higashi (2001). The Rigaku Corporation, Tokyo, Japan.
;
_exptl_crystal_density_diffrn    1.615
_exptl_crystal_F_000             1003
_exptl_crystal_size_max          0.48
_exptl_crystal_size_mid          0.26
_exptl_crystal_size_min          0.21
_refine_diff_density_max         1.175
_refine_diff_density_min         -0.913
_refine_diff_density_rms         0.107
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.163
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     577
_refine_ls_number_reflns         9373
_refine_ls_number_restraints     1
_refine_ls_restrained_S_all      1.163
_refine_ls_R_factor_all          0.0743
_refine_ls_R_factor_gt           0.0634
_refine_ls_shift/su_max          0.010
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0790P)^2^+3.1180P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1672
_refine_ls_wR_factor_ref         0.1761
_reflns_number_gt                7759
_reflns_number_total             9373
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ic402391f_si_002_1.cif
_cod_data_source_block           cobf4
_cod_database_code               4336935