Synthesis and Characterization of Heterodinuclear Ln3±Fe3+ and Ln3±Co3+ Complexes, Bridged by Cyanide Ligand (Ln3+= Lanthanide Ions). Nature of the Magnetic Interaction in the Ln3±Fe3+ Complexes
Albert Figuerola; Carmen Diaz; Joan Ribas; Vassilis Tangoulis; Jaume Granell; Francesc Lloret; José Mahía; Miguel Maestro; Inorganic Chemistry 42 (2003) 641–649; doi:10.1021/ic025669g

data_4312940
_publ_section_title
;
 Synthesis and Characterization of Heterodinuclear Ln3+-Fe3+ and Ln3+-Co3+
 Complexes, Bridged by Cyanide Ligand (Ln3+= Lanthanide Ions). Nature of
 the Magnetic Interaction in the Ln3+-Fe3+ Complexes
;
_journal_name_full               'Inorganic Chemistry'
_journal_page_first              641
_journal_page_last               649
_journal_paper_doi               10.1021/ic025669g
_journal_volume                  42
_journal_year                    2003
_chemical_formula_sum            'C18 H36.5 Fe N10 O8.25 Tm'
_chemical_formula_weight         749.85
_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                 96.6950(10)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   13.8884(3)
_cell_length_b                   8.8421(2)
_cell_length_c                   24.7474(5)
_cell_measurement_temperature    173(2)
_cell_volume                     3018.32(11)
_computing_cell_refinement       'Bruker SMART'
_computing_data_collection       'Bruker SMART'
_computing_data_reduction        'Bruker SAINT'
_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      173(2)
_diffrn_measured_fraction_theta_full 0.995
_diffrn_measured_fraction_theta_max 0.995
_diffrn_measurement_device_type  'CCD area detector'
_diffrn_measurement_method       'phi and omega scans'
_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  0.0201
_diffrn_reflns_av_sigmaI/netI    0.0252
_diffrn_reflns_limit_h_max       18
_diffrn_reflns_limit_h_min       -18
_diffrn_reflns_limit_k_max       11
_diffrn_reflns_limit_k_min       -8
_diffrn_reflns_limit_l_max       28
_diffrn_reflns_limit_l_min       -32
_diffrn_reflns_number            19939
_diffrn_reflns_theta_full        28.25
_diffrn_reflns_theta_max         28.25
_diffrn_reflns_theta_min         1.48
_diffrn_standards_decay_%        -0.21
_exptl_absorpt_coefficient_mu    3.457
_exptl_absorpt_correction_T_max  1.000
_exptl_absorpt_correction_T_min  0.701
_exptl_absorpt_correction_type   empirical
_exptl_absorpt_process_details   Sadabs
_exptl_crystal_colour            Yellow
_exptl_crystal_density_diffrn    1.650
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       Block
_exptl_crystal_F_000             1502
_exptl_crystal_size_max          0.5
_exptl_crystal_size_mid          0.5
_exptl_crystal_size_min          0.3
_refine_diff_density_max         0.533
_refine_diff_density_min         -1.479
_refine_diff_density_rms         0.097
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.199
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     352
_refine_ls_number_reflns         7432
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.199
_refine_ls_R_factor_all          0.0293
_refine_ls_R_factor_gt           0.0262
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0159P)^2^+5.1914P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0575
_refine_ls_wR_factor_ref         0.0585
_reflns_number_gt                7013
_reflns_number_total             7432
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ic025669g-2_s2_2.cif
_cod_data_source_block           complex2[Tm-Fe]
_cod_depositor_comments
;
The following automatic conversions were performed:

'_symmetry_cell_setting' value 'Monoclinic' changed to 'monoclinic'
according to the built-in table from CIF Core dictionary named
'cif_core.dic' version 2.4.1 from 2010-06-29.

Automatic conversion script
Id: cif_fix_values 1646 2011-03-28 12:23:43Z adriana 
;
_cod_original_formula_sum        'C18 H36.50 Fe N10 O8.25 Tm'
_cod_database_code               4312940