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_4312939
_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_moiety         'C18 H36 Fe N10 O8 Pr'
_chemical_formula_sum            'C18 H36 Fe N10 O8 Pr'
_chemical_formula_weight         717.33
_chemical_name_systematic
;
 ?
;
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2yn'
_symmetry_space_group_name_H-M   'P 1 21/n 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                 95.7950(10)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   17.5319(3)
_cell_length_b                   8.88110(10)
_cell_length_c                   19.83730(10)
_cell_measurement_temperature    293(2)
_cell_volume                     3072.93(7)
_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      293(2)
_diffrn_measured_fraction_theta_full 0.981
_diffrn_measured_fraction_theta_max 0.981
_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  0.0435
_diffrn_reflns_av_sigmaI/netI    0.0685
_diffrn_reflns_limit_h_max       21
_diffrn_reflns_limit_h_min       -23
_diffrn_reflns_limit_k_max       11
_diffrn_reflns_limit_k_min       -10
_diffrn_reflns_limit_l_max       26
_diffrn_reflns_limit_l_min       -26
_diffrn_reflns_number            16540
_diffrn_reflns_theta_full        28.33
_diffrn_reflns_theta_max         28.33
_diffrn_reflns_theta_min         1.48
_diffrn_standards_decay_%        -1.65
_exptl_absorpt_coefficient_mu    2.093
_exptl_absorpt_correction_T_max  1.000000
_exptl_absorpt_correction_T_min  0.435965
_exptl_absorpt_correction_type   empirical
_exptl_absorpt_process_details   Sadabs
_exptl_crystal_colour            Yellow
_exptl_crystal_density_diffrn    1.551
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       Irregular
_exptl_crystal_F_000             1452
_exptl_crystal_size_max          0.35
_exptl_crystal_size_mid          0.20
_exptl_crystal_size_min          0.10
_refine_diff_density_max         1.439
_refine_diff_density_min         -1.699
_refine_diff_density_rms         0.121
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.953
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     359
_refine_ls_number_reflns         7514
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      0.953
_refine_ls_R_factor_all          0.0477
_refine_ls_R_factor_gt           0.0313
_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^)+(0.0183P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0655
_refine_ls_wR_factor_ref         0.0710
_reflns_number_gt                5767
_reflns_number_total             7514
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ic025669g-2_s2_1.cif
_cod_data_source_block           complex1[Pr-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_cell_volume        3072.93(6)
_cod_database_code               4312939