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_4336248
_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            'C92 H90 F24 Fe2 N10 O2 P8 Ru'
_chemical_formula_weight         2284.27
_chemical_name_systematic
; 
 ? 
;
_space_group_IT_number           20
_symmetry_cell_setting           orthorhombic
_symmetry_space_group_name_Hall  'C 2c 2'
_symmetry_space_group_name_H-M   'C 2 2 21'
_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            4
_cell_length_a                   13.1660(9)
_cell_length_b                   30.941(3)
_cell_length_c                   24.9786(19)
_cell_measurement_reflns_used    11862
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      27.5360
_cell_measurement_theta_min      2.0952
_cell_volume                     10175.5(14)
_computing_cell_refinement       'CrystalClear (Rigaku Inc., 2008)'
_computing_data_collection       'CrystalClear (Rigaku Inc., 2008)'
_computing_data_reduction        'CrystalClear (Rigaku Inc., 2008)'
_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 0.991
_diffrn_measured_fraction_theta_max 0.991
_diffrn_measurement_device_type  Mercury70
_diffrn_measurement_method       CCD_Profile_fitting
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'Sealed Tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0360
_diffrn_reflns_av_sigmaI/netI    0.0383
_diffrn_reflns_limit_h_max       16
_diffrn_reflns_limit_h_min       -17
_diffrn_reflns_limit_k_max       39
_diffrn_reflns_limit_k_min       -40
_diffrn_reflns_limit_l_max       31
_diffrn_reflns_limit_l_min       -32
_diffrn_reflns_number            38200
_diffrn_reflns_theta_full        27.50
_diffrn_reflns_theta_max         27.50
_diffrn_reflns_theta_min         2.10
_exptl_absorpt_coefficient_mu    0.649
_exptl_absorpt_correction_T_max  1.0000
_exptl_absorpt_correction_T_min  0.8262
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
'RIGAKU/MSC(2004), CrystalClear Version 1.3.6'
_exptl_crystal_colour            'dark brown'
_exptl_crystal_density_diffrn    1.491
_exptl_crystal_description       Prism
_exptl_crystal_F_000             4640
_exptl_crystal_size_max          0.50
_exptl_crystal_size_mid          0.40
_exptl_crystal_size_min          0.40
_refine_diff_density_max         1.437
_refine_diff_density_min         -0.730
_refine_diff_density_rms         0.103
_refine_ls_abs_structure_details 'Flack H D (1983), Acta Cryst. A39, 876-881'
_refine_ls_abs_structure_Flack   -0.02(3)
_refine_ls_extinction_coef       0.0006(2)
_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   1.034
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     631
_refine_ls_number_reflns         11591
_refine_ls_number_restraints     200
_refine_ls_restrained_S_all      1.095
_refine_ls_R_factor_all          0.0875
_refine_ls_R_factor_gt           0.0769
_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^)+(0.1551P)^2^+6.7753P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2048
_refine_ls_wR_factor_ref         0.2244
_reflns_number_gt                9750
_reflns_number_total             11591
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ic401604q_si_004.cif
_cod_data_source_block           1
_cod_original_cell_volume        10175.4(13)
_cod_database_code               4336248