Modeling Spin Interactions in a Cyclic Trimer and a Cuboidal Co4O4 Core with Co(II) in Tetrahedral and Octahedral Environments
John F. Berry; F. Albert Cotton; Chun Y. Liu; Tongbu Lu; Carlos A. Murillo; Boris S. Tsukerblat; Dino Villagrán; Xiaoping Wang; Journal of the American Chemical Society 127 (2005) 4895–4902; doi:10.1021/ja044185b

data_4111573
_publ_contact_author_address
;  Laboratory for Molecular Structure and Bonding
   Dept. of Chemistry
   Texas A&M University, PO Box  30012
   College Station, TX 77842-3012, USA
;
_publ_contact_author_email       cotton@tamu.edu
_publ_contact_author_fax         '(979) 845 9351'
_publ_contact_author_name        'F. Albert Cotton'
_publ_contact_author_phone       '(979) 845 4432'
_publ_section_title
;
 Modeling Spin Interactions in a Cyclic Trimer and a Cuboidal Co4O4 Core
 with Co(II) in Tetrahedral and Octahedral Environments
;
_journal_name_full               'Journal of the American Chemical Society'
_journal_page_first              4895
_journal_page_last               4902
_journal_paper_doi               10.1021/ja044185b
_journal_volume                  127
_journal_year                    2005
_chemical_formula_moiety         'Co3 C42 H48 N9 Cl3'
_chemical_formula_sum            'C42 H48 Cl3 Co3 N9'
_chemical_formula_weight         962.03
_chemical_name_common            Co3(depa)3Cl3
_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                85.2990(10)
_cell_angle_beta                 85.0280(10)
_cell_angle_gamma                84.4210(10)
_cell_formula_units_Z            2
_cell_length_a                   10.3578(6)
_cell_length_b                   10.6941(6)
_cell_length_c                   20.4826(12)
_cell_measurement_temperature    213(2)
_cell_measurement_theta_max      25.00
_cell_measurement_theta_min      2.63
_cell_volume                     2243.4(2)
_computing_cell_refinement       SAINT
_computing_data_collection       SMART
_computing_data_reduction        SAINT
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      213(2)
_diffrn_measured_fraction_theta_full 0.981
_diffrn_measured_fraction_theta_max 0.981
_diffrn_measurement_device_type  'Bruker SMART 1000'
_diffrn_measurement_method       '\w scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'normal-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0141
_diffrn_reflns_av_sigmaI/netI    0.0273
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_k_max       11
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_l_max       24
_diffrn_reflns_limit_l_min       -24
_diffrn_reflns_number            11830
_diffrn_reflns_theta_full        25.04
_diffrn_reflns_theta_max         25.04
_diffrn_reflns_theta_min         1.92
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    1.315
_exptl_absorpt_correction_T_max  0.9372
_exptl_absorpt_correction_T_min  0.5535
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   SADABS
_exptl_crystal_colour            'deep green'
_exptl_crystal_density_diffrn    1.424
_exptl_crystal_description       block
_exptl_crystal_F_000             990
_exptl_crystal_size_max          0.51
_exptl_crystal_size_mid          0.34
_exptl_crystal_size_min          0.05
_refine_diff_density_max         0.717
_refine_diff_density_min         -0.361
_refine_diff_density_rms         0.056
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.037
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     516
_refine_ls_number_reflns         7800
_refine_ls_number_restraints     12
_refine_ls_restrained_S_all      1.038
_refine_ls_R_factor_all          0.0432
_refine_ls_R_factor_gt           0.0345
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0503P)^2^+1.3511P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0920
_refine_ls_wR_factor_ref         0.0979
_reflns_number_gt                6547
_reflns_number_total             7800
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ja044185bsi20040924_125756_2.cif
_cod_data_source_block           cmpd1
_cod_database_code               4111573