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_4111572
_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         'C14 H17 Cl2 Co N3'
_chemical_formula_sum            'C14 H17 Cl2 Co N3'
_chemical_formula_weight         357.14
_chemical_name_common            Co(depa)Cl2
_chemical_name_systematic
; 
 ? 
;
_space_group_IT_number           61
_symmetry_cell_setting           orthorhombic
_symmetry_space_group_name_Hall  '-P 2ac 2ab'
_symmetry_space_group_name_H-M   'P b c a'
_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                 90.00
_cell_angle_gamma                90.00
_cell_formula_units_Z            8
_cell_length_a                   14.6284(11)
_cell_length_b                   14.1360(11)
_cell_length_c                   15.2538(12)
_cell_measurement_reflns_used    5174
_cell_measurement_temperature    213(2)
_cell_measurement_theta_max      27.512
_cell_measurement_theta_min      2.408
_cell_volume                     3154.3(4)
_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 0.994
_diffrn_measured_fraction_theta_max 0.994
_diffrn_measurement_device_type  'Brucker SMART 1000'
_diffrn_measurement_method       '\w sacns'
_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  0.0192
_diffrn_reflns_av_sigmaI/netI    0.0147
_diffrn_reflns_limit_h_max       18
_diffrn_reflns_limit_h_min       -18
_diffrn_reflns_limit_k_max       18
_diffrn_reflns_limit_k_min       -18
_diffrn_reflns_limit_l_max       19
_diffrn_reflns_limit_l_min       -8
_diffrn_reflns_number            18380
_diffrn_reflns_theta_full        27.55
_diffrn_reflns_theta_max         27.55
_diffrn_reflns_theta_min         2.41
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    1.419
_exptl_absorpt_correction_T_max  0.5090
_exptl_absorpt_correction_T_min  0.4323
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'SADABS V2.03'
_exptl_crystal_colour            blue
_exptl_crystal_density_diffrn    1.504
_exptl_crystal_description       block
_exptl_crystal_F_000             1464
_exptl_crystal_size_max          0.71
_exptl_crystal_size_mid          0.60
_exptl_crystal_size_min          0.55
_refine_diff_density_max         0.241
_refine_diff_density_min         -0.368
_refine_diff_density_rms         0.058
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.034
_refine_ls_hydrogen_treatment    noref
_refine_ls_matrix_type           full
_refine_ls_number_parameters     181
_refine_ls_number_reflns         3614
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.034
_refine_ls_R_factor_all          0.0328
_refine_ls_R_factor_gt           0.0264
_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^)+(0.0408P)^2^+1.1005P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0694
_refine_ls_wR_factor_ref         0.0750
_reflns_number_gt                3108
_reflns_number_total             3614
_reflns_threshold_expression     I>2sigma(I)
_cod_data_source_file            ja044185bsi20040924_125756_1.cif
_cod_data_source_block           IV
_cod_database_code               4111572