From Antiferromagnetic to Ferromagnetic Interaction in Cyanido-Bridged Fe(III)-Ru(II)-Fe(III) Complexes by Change of the Central Diamagnetic Cyanido-Metal Geometry
Xiao Ma; Sheng-Min Hu; Chun-Hong Tan; Yong-Fan Zhang; Xu-Dong Zhang; Tian-Lu Sheng; Xin-Tao Wu; Inorganic Chemistry 52 (2013) 11343–11350; doi:10.1021/ic401604q

data_4336246
_publ_contact_author_address
;
Fujian Institute of Research on the Structure of Matter,
The Chinese Academy of Sciences
;
_publ_contact_author_email       Tsheng@fjirsm.ac.cn
_publ_contact_author_fax         86-591-83714946
_publ_contact_author_name        'Tian-Lu Sheng'
_publ_contact_author_phone       86-591-83792294
_publ_section_title
;
 From Antiferromagnetic to Ferromagnetic Interaction in Cyanido-Bridged
 Fe(III)-Ru(II)-Fe(III) Complexes by Change of the Central Diamagnetic
 Cyanido-Metal Geometry
;
_journal_name_full               'Inorganic Chemistry'
_journal_page_first              11343
_journal_page_last               11350
_journal_paper_doi               10.1021/ic401604q
_journal_volume                  52
_journal_year                    2013
_chemical_formula_sum            'C84 H80 F24 Fe2 N6 O3 P8 Ru'
_chemical_formula_weight         2138.07
_chemical_name_systematic
; 
 ? 
;
_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                 97.440(4)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   17.1451(10)
_cell_length_b                   20.7344(12)
_cell_length_c                   29.012(2)
_cell_measurement_reflns_used    25547
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      27.4835
_cell_measurement_theta_min      3.0232
_cell_volume                     10226.7(11)
_computing_cell_refinement       'CrystalClear (Rigaku/MSC Inc., 2005)'
_computing_data_collection       'CrystalClear (Rigaku/MSC Inc., 2005)'
_computing_data_reduction        'CrystalClear (Rigaku/MSC Inc., 2005)'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      293(2)
_diffrn_detector_area_resol_mean 14.6306
_diffrn_measured_fraction_theta_full 0.993
_diffrn_measured_fraction_theta_max 0.993
_diffrn_measurement_device_type  Mercury70
_diffrn_measurement_method       CCD_Profile_fitting
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'Rotating Anode'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0286
_diffrn_reflns_av_sigmaI/netI    0.0385
_diffrn_reflns_limit_h_max       22
_diffrn_reflns_limit_h_min       -22
_diffrn_reflns_limit_k_max       26
_diffrn_reflns_limit_k_min       -18
_diffrn_reflns_limit_l_max       37
_diffrn_reflns_limit_l_min       -37
_diffrn_reflns_number            76243
_diffrn_reflns_theta_full        27.48
_diffrn_reflns_theta_max         27.48
_diffrn_reflns_theta_min         2.50
_exptl_absorpt_coefficient_mu    0.640
_exptl_absorpt_correction_T_max  1.0000
_exptl_absorpt_correction_T_min  0.7216
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
'RIGAKU/MSC(2004), CrystalClear Version 1.3.6'
_exptl_crystal_colour            Green
_exptl_crystal_density_diffrn    1.389
_exptl_crystal_description       Prism
_exptl_crystal_F_000             4328
_exptl_crystal_size_max          0.90
_exptl_crystal_size_mid          0.60
_exptl_crystal_size_min          0.60
_refine_diff_density_max         1.242
_refine_diff_density_min         -1.035
_refine_diff_density_rms         0.093
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.068
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     1207
_refine_ls_number_reflns         23249
_refine_ls_number_restraints     168
_refine_ls_restrained_S_all      1.136
_refine_ls_R_factor_all          0.0748
_refine_ls_R_factor_gt           0.0609
_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^)+(0.1053P)^2^+10.3314P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1729
_refine_ls_wR_factor_ref         0.1910
_reflns_number_gt                18961
_reflns_number_total             23249
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ic401604q_si_002.cif
_cod_data_source_block           1
_cod_database_code               4336246