Long-distance ferromagnetic coupling through spin polarization in a linear heterotrinuclear iron(III)-copper(II)-iron(III) complex derived from 5-ferrocenyl-2-aminotropone.
Miyake, Yoshihiro; Watanabe, Sayaka; Aono, Satoshi; Nishinaga, Tohru; Miyazaki, Akira; Enoki, Toshiaki; Miyasaka, Hitoshi; Otani, Hiroyuki; Iyoda, Masahiko; Chemical communications (Cambridge, England)  (2008) 6167–6169; doi:10.1039/b813944j

data_7103578
_publ_section_title
;
 Long-distance ferromagnetic coupling through spin polarization in a
 linear heterotrinuclear iron(III)-copper(II)-iron(III) complex derived
 from 5-ferrocenyl-2-aminotropone.
;
_journal_issue                   46
_journal_name_full
'Chemical communications (Cambridge, England)'
_journal_page_first              6167
_journal_page_last               6169
_journal_paper_doi               10.1039/b813944j
_journal_year                    2008
_chemical_formula_sum            'C40 H40 Cl2 Cu F12 Fe2 N2 O2 P2'
_chemical_formula_weight         1116.82
_chemical_name_common            Cu(Fc+-aminotropone)2
_space_group_IT_number           2
_symmetry_cell_setting           triclinic
_symmetry_Int_Tables_number      2
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                84.50(8)
_cell_angle_beta                 68.16(7)
_cell_angle_gamma                84.28(8)
_cell_formula_units_Z            1
_cell_length_a                   10.197(10)
_cell_length_b                   10.402(16)
_cell_length_c                   10.513(10)
_cell_measurement_reflns_used    90
_cell_measurement_temperature    120(2)
_cell_measurement_theta_max      30.5069
_cell_measurement_theta_min      1.9714
_cell_volume                     1028(2)
_computing_cell_refinement       'CrystalClear (Rigaku Corp., 2000)'
_computing_data_collection       'CrystalClear (Rigaku Corp., 2000)'
_computing_data_reduction        'CrystalClear (Rigaku Corp., 2000)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      120(2)
_diffrn_detector_area_resol_mean 14.7059
_diffrn_measured_fraction_theta_full 0.692
_diffrn_measured_fraction_theta_max 0.692
_diffrn_measurement_details
;
scan:
Number of images: 360
Slice: -80.0000 - 100.0000
Image width: 0.5000
Exp time: 100.0000
Rotation axis: Phi
Omega: 0.0000
Chi: 0.0000
Phi: 0.0000
XTD: 35.1577
2theta: 10.0000
scan:
Number of images: 99
Slice: -30.0000 - 19.5000
Image width: 0.5000
Exp time: 100.0000
Rotation axis: Omega
Omega: 0.0000
Chi: 90.0000
Phi: 0.0000
XTD: 35.1577
2theta: 10.0000
scan:
Number of images: 99
Slice: -30.0000 - 19.5000
Image width: 0.5000
Exp time: 100.0000
Rotation axis: Omega
Omega: 0.0000
Chi: 90.0000
Phi: 90.0000
XTD: 35.1577
2theta: 10.0000
scan:
Number of images: 99
Slice: -30.0000 - 19.5000
Image width: 0.5000
Exp time: 100.0000
Rotation axis: Omega
Omega: 0.0000
Chi: 90.0000
Phi: 180.0000
XTD: 35.1577
2theta: 10.0000
scan:
Number of images: 99
Slice: -30.0000 - 19.5000
Image width: 0.5000
Exp time: 100.0000
Rotation axis: Omega
Omega: 0.0000
Chi: 90.0000
Phi: 270.0000
XTD: 35.1577
2theta: 10.0000

;
_diffrn_measurement_device
;
Mercury CCD (2x2 bin mode)
;
_diffrn_measurement_device_details
;
AFC7: Eulerian 3-circle
;
_diffrn_measurement_method       dtintegrate.ref
_diffrn_orient_matrix_type       d*Trek
_diffrn_orient_matrix_UB_11      -0.0548
_diffrn_orient_matrix_UB_12      0.0610
_diffrn_orient_matrix_UB_13      0.0671
_diffrn_orient_matrix_UB_21      0.0831
_diffrn_orient_matrix_UB_22      0.0093
_diffrn_orient_matrix_UB_23      0.0488
_diffrn_orient_matrix_UB_31      0.0338
_diffrn_orient_matrix_UB_32      0.0538
_diffrn_orient_matrix_UB_33      -0.0807
_diffrn_radiation_detector       CCD
_diffrn_radiation_monochromator  'Graphite Monochromator'
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71069
_diffrn_reflns_av_R_equivalents  0.0539
_diffrn_reflns_av_sigmaI/netI    0.1615
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_l_max       13
_diffrn_reflns_limit_l_min       -13
_diffrn_reflns_number            7444
_diffrn_reflns_reduction_process 'Lp corrections applied'
_diffrn_reflns_theta_full        27.50
_diffrn_reflns_theta_max         27.50
_diffrn_reflns_theta_min         1.97
_diffrn_source                   'Rotating Anode'
_diffrn_source_current           250.0000
_diffrn_source_power             12.5000
_diffrn_source_voltage           50.0000
_exptl_absorpt_coefficient_mu    1.512
_exptl_absorpt_correction_T_max  1.0000
_exptl_absorpt_correction_T_min  0.7878
_exptl_absorpt_correction_type   multi-scan
_exptl_crystal_colour            Black
_exptl_crystal_density_diffrn    1.804
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       Prism
_exptl_crystal_F_000             563
_exptl_crystal_size_max          0.18
_exptl_crystal_size_mid          0.08
_exptl_crystal_size_min          0.04
_refine_diff_density_max         1.673
_refine_diff_density_min         -0.598
_refine_diff_density_rms         0.161
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.964
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     286
_refine_ls_number_reflns         3263
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      0.964
_refine_ls_R_factor_all          0.1027
_refine_ls_R_factor_gt           0.0630
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0703P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1461
_refine_ls_wR_factor_ref         0.1652
_reflns_number_gt                1786
_reflns_number_total             3263
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            b813944j.txt
_cod_data_source_block           TN
_cod_depositor_comments
;
The following automatic conversions were performed:
'_exptl_absorpt_correction_type' value 'Multi-scan' changed to
'multi-scan' according to
'/home/saulius/struct/CIF-dictionaries/cif_core.dic' dictionary named
'cif_core.dic' version 2.4.1 from 2010-06-29.

Automatic conversion script
Id: cif_fix_enum 1527 2010-12-29 10:47:43Z saulius 
;
_cod_database_code               7103578