A Charge-Transfer-Induced Spin Transition in a Discrete Complex: The Role of Extrinsic Factors in Stabilizing Three Electronic Isomeric Forms of a Cyanide-Bridged Co/Fe Cluster
Curtis P. Berlinguette; Alina Dragulescu-Andrasi; Andreas Sieber; Hans-Ulrich Güdel; Catalina Achim; Kim R. Dunbar; Journal of the American Chemical Society 127 (2005) 6766–6779; doi:10.1021/ja043162u

data_4111678
_publ_section_title
;
 A Charge-Transfer-Induced Spin Transition in a Discrete Complex: The Role
 of Extrinsic Factors in Stabilizing Three Electronic Isomeric Forms of a
 Cyanide-Bridged Co/Fe Cluster
;
_journal_name_full               'Journal of the American Chemical Society'
_journal_page_first              6766
_journal_page_last               6779
_journal_paper_doi               10.1021/ja043162u
_journal_volume                  127
_journal_year                    2005
_chemical_formula_moiety         'C108 H108 Co3 Fe2 N24 O6'
_chemical_formula_sum            'C108 H108 Co3 Fe2 N24 O6'
_chemical_formula_weight         2126.66
_chemical_name_common            {[Co(tmphen)2]3[Fe(CN)6]2}.6H2O
_chemical_name_systematic        {[Co(tmphen)2]3[Fe(CN)6]2}.6H2O
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2ybc'
_symmetry_space_group_name_H-M   'P 1 21/c 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                 97.64(8)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   19.04(2)
_cell_length_b                   24.91(3)
_cell_length_c                   24.62(4)
_cell_measurement_reflns_used    54644
_cell_measurement_temperature    294(2)
_cell_measurement_theta_max      20.494
_cell_measurement_theta_min      2.220
_cell_volume                     11573(3)
_computing_cell_refinement       'SAINT (BRUKER, 2001)'
_computing_data_collection       'SMART (BRUKER, 2000)'
_computing_data_reduction        'SAINT (BRUKER, 2001)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      294(2)
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measurement_device_type  'BRUKER APEX'
_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  0.0660
_diffrn_reflns_av_sigmaI/netI    0.0903
_diffrn_reflns_limit_h_max       16
_diffrn_reflns_limit_h_min       -19
_diffrn_reflns_limit_k_max       24
_diffrn_reflns_limit_k_min       -21
_diffrn_reflns_limit_l_max       24
_diffrn_reflns_limit_l_min       -10
_diffrn_reflns_number            30410
_diffrn_reflns_theta_full        20.81
_diffrn_reflns_theta_max         20.81
_diffrn_reflns_theta_min         1.51
_exptl_absorpt_coefficient_mu    0.725
_exptl_absorpt_correction_T_max  0.9035
_exptl_absorpt_correction_T_min  0.8774
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'SADABS: Bruker,2000'
_exptl_crystal_colour            red
_exptl_crystal_density_diffrn    1.214
_exptl_crystal_description       block
_exptl_crystal_F_000             4372
_exptl_crystal_size_max          0.18
_exptl_crystal_size_mid          0.16
_exptl_crystal_size_min          0.14
_refine_diff_density_max         0.786
_refine_diff_density_min         -0.292
_refine_diff_density_rms         0.099
_refine_ls_extinction_coef       0.00097(16)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc^2^\l^3^/sin(2\q)]^-1/4^
_refine_ls_extinction_method     SHELXL
_refine_ls_goodness_of_fit_ref   1.035
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     1331
_refine_ls_number_reflns         12078
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.035
_refine_ls_R_factor_all          0.1167
_refine_ls_R_factor_gt           0.0735
_refine_ls_shift/su_max          0.009
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.1415P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2089
_refine_ls_wR_factor_ref         0.2365
_reflns_number_gt                7612
_reflns_number_total             12078
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ja043162usi20041118_094408_09.cif
_cod_data_source_block           {[Co(tmphen)2]3[Fe(CN)6]2}_293K
_cod_original_cell_volume        11569(25)
_cod_database_code               4111678