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_4111574
_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         Co4(C11H19O2)4(CH3O)4(CH3OH)4
_chemical_formula_sum            'C52 H104 Co4 O16'
_chemical_formula_weight         1221.07
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2yn'
_symmetry_space_group_name_H-M   'P 1 21/n 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                90.00
_cell_angle_beta                 93.3010(10)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   13.3078(7)
_cell_length_b                   31.0865(17)
_cell_length_c                   15.9772(8)
_cell_measurement_reflns_used    19546
_cell_measurement_temperature    213(2)
_cell_measurement_theta_max      25.027
_cell_measurement_theta_min      2.340
_cell_volume                     6598.7(6)
_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      293(2)
_diffrn_measured_fraction_theta_full 0.995
_diffrn_measured_fraction_theta_max 0.995
_diffrn_measurement_device_type  'SMART BRIKER 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  0.0330
_diffrn_reflns_av_sigmaI/netI    0.0403
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_k_max       34
_diffrn_reflns_limit_k_min       -37
_diffrn_reflns_limit_l_max       19
_diffrn_reflns_limit_l_min       -13
_diffrn_reflns_number            34442
_diffrn_reflns_theta_full        25.05
_diffrn_reflns_theta_max         25.05
_diffrn_reflns_theta_min         1.67
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    1.044
_exptl_absorpt_correction_T_max  0.8200
_exptl_absorpt_correction_T_min  0.6962
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   SADABS
_exptl_crystal_colour            red
_exptl_crystal_density_diffrn    1.229
_exptl_crystal_description       block
_exptl_crystal_F_000             2608
_exptl_crystal_size_max          0.380
_exptl_crystal_size_mid          0.300
_exptl_crystal_size_min          0.190
_refine_diff_density_max         0.465
_refine_diff_density_min         -0.331
_refine_diff_density_rms         0.060
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.031
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     726
_refine_ls_number_reflns         11600
_refine_ls_number_restraints     90
_refine_ls_restrained_S_all      1.040
_refine_ls_R_factor_all          0.0674
_refine_ls_R_factor_gt           0.0420
_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^)+(0.0340P)^2^+6.9300P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0890
_refine_ls_wR_factor_ref         0.1015
_reflns_number_gt                8474
_reflns_number_total             11600
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ja044185bsi20040924_125756_3.cif
_cod_data_source_block           cmpd2
_cod_original_sg_symbol_H-M      'P 21/n'
_cod_database_code               4111574