"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_4336936
_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 C14 H14 N4, 2 Co 3+, O2 2-, 3 Cl O4 1-, OH 1-, 
H2 O, 2 C2 H3 n
;
_chemical_formula_sum            'C32 H37 Cl3 Co2 N10 O16'
_chemical_formula_weight         1041.93
_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                75.920(3)
_cell_angle_beta                 73.078(2)
_cell_angle_gamma                68.687(2)
_cell_formula_units_Z            2
_cell_length_a                   10.4878(12)
_cell_length_b                   13.613(2)
_cell_length_c                   16.729(2)
_cell_measurement_reflns_used    38596
_cell_measurement_temperature    153(2)
_cell_measurement_theta_max      27.5
_cell_measurement_theta_min      3.0
_cell_volume                     2103.2(5)
_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_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 0.997
_diffrn_measured_fraction_theta_max 0.997
_diffrn_measurement_device_type  'Rigaku AFC-12 with Saturn 724+ 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     0.71075
_diffrn_reflns_av_R_equivalents  0.0287
_diffrn_reflns_av_sigmaI/netI    0.0273
_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            38596
_diffrn_reflns_theta_full        27.42
_diffrn_reflns_theta_max         27.42
_diffrn_reflns_theta_min         3.07
_exptl_absorpt_coefficient_mu    1.061
_exptl_absorpt_correction_T_max  1.00
_exptl_absorpt_correction_T_min  0.817
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
Abscor. T. Higashi (2001).  The Rigaku Corporation, Tokyo, Japan.
;
_exptl_crystal_colour            red
_exptl_crystal_density_diffrn    1.645
_exptl_crystal_description       prisms
_exptl_crystal_F_000             1064
_exptl_crystal_size_max          0.26
_exptl_crystal_size_mid          0.16
_exptl_crystal_size_min          0.12
_refine_diff_density_max         0.788
_refine_diff_density_min         -0.680
_refine_diff_density_rms         0.082
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.084
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     602
_refine_ls_number_reflns         9573
_refine_ls_number_restraints     41
_refine_ls_restrained_S_all      1.086
_refine_ls_R_factor_all          0.0521
_refine_ls_R_factor_gt           0.0455
_refine_ls_shift/su_max          0.017
_refine_ls_shift/su_mean         0.001
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0385P)^2^+4.0847P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1078
_refine_ls_wR_factor_ref         0.1113
_reflns_number_gt                8483
_reflns_number_total             9573
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ic402391f_si_002_2.cif
_cod_data_source_block           coclo4
_cod_database_code               4336936