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_4111672
_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 H122 Co3 Fe2 N24 O13'
_chemical_formula_sum            'C108 H122 Co3 Fe2 N24 O13'
_chemical_formula_weight         2252.77
_chemical_name_common            {[Co(tmphen)2]3[Fe(CN)6]2}.13H2O
_chemical_name_systematic        {[Co(tmphen)2]3[Fe(CN)6]2}.13H2O
_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                 97.86(2)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   19.02(1)
_cell_length_b                   25.03(2)
_cell_length_c                   24.65(2)
_cell_measurement_reflns_used    58251
_cell_measurement_temperature    110(2)
_cell_measurement_theta_max      21.3595
_cell_measurement_theta_min      2.1885
_cell_volume                     11625(15)
_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      110(2)
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.999
_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  0.0953
_diffrn_reflns_av_sigmaI/netI    0.0908
_diffrn_reflns_limit_h_max       17
_diffrn_reflns_limit_h_min       -19
_diffrn_reflns_limit_k_max       25
_diffrn_reflns_limit_k_min       -25
_diffrn_reflns_limit_l_max       22
_diffrn_reflns_limit_l_min       -24
_diffrn_reflns_number            45873
_diffrn_reflns_theta_full        20.81
_diffrn_reflns_theta_max         20.81
_diffrn_reflns_theta_min         1.63
_exptl_absorpt_coefficient_mu    0.730
_exptl_absorpt_correction_T_max  0.9176
_exptl_absorpt_correction_T_min  0.8738
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'SADABS: Bruker,2000'
_exptl_crystal_colour            red
_exptl_crystal_density_diffrn    1.272
_exptl_crystal_description       block
_exptl_crystal_F_000             4596
_exptl_crystal_size_max          0.19
_exptl_crystal_size_mid          0.13
_exptl_crystal_size_min          0.12
_refine_diff_density_max         0.710
_refine_diff_density_min         -0.340
_refine_diff_density_rms         0.098
_refine_ls_extinction_coef       0.00060(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     1399
_refine_ls_number_reflns         12158
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.035
_refine_ls_R_factor_all          0.1219
_refine_ls_R_factor_gt           0.0760
_refine_ls_shift/su_max          0.019
_refine_ls_shift/su_mean         0.001
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.1371P)^2^+5.25P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2058
_refine_ls_wR_factor_ref         0.2358
_reflns_number_gt                7750
_reflns_number_total             12158
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ja043162usi20041118_094408_03.cif
_cod_data_source_block           {[Co(tmphen)2]3[Fe(CN)6]2}_110K
_cod_original_cell_volume        11626(15)
_cod_database_code               4111672