Self-Assembly and Characterization of Cyano-Bridged Bimetallic [Ln-Fe] and [Ln-Co] Complexes (Ln = La, Pr, Nd and Sm). Nature of the Magnetic Interactions between the Ln3+ and Fe3+ Ions
Wen-Tong Chen; Guo-Cong Guo; Ming-Sheng Wang; Gang Xu; Li-Zhen Cai; Takashiro Akitsu; Motoko Akita-Tanaka; Akiyuki Matsushita; Jin-Shun Huang; Inorganic Chemistry 46 (2007) 2105–2114; doi:10.1021/ic061609p

data_4307098
_publ_section_title
;
Self-Assembly and Characterization of Cyano-Bridged Bimetallic [Ln-Fe]
and [Ln-Co] Complexes (Ln = La, Pr, Nd and Sm). Nature of the Magnetic
Interactions between the Ln3+ and Fe3+ Ions
;
_journal_name_full               'Inorganic Chemistry'
_journal_page_first              2105
_journal_page_last               2114
_journal_paper_doi               10.1021/ic061609p
_journal_volume                  46
_journal_year                    2007
_chemical_formula_moiety         La(DMSO)4(H2O)3Fe(CN)6.H2O
_chemical_formula_sum            'C14 H32 Fe La N6 O8 S4'
_chemical_formula_weight         735.46
_chemical_melting_point          ?
_chemical_name_common            La(DMSO)4(H2O)3Fe(CN)6.H2O
_chemical_name_systematic        La(DMSO)4(H2O)3Fe(CN)6.H2O
_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                 108.075(4)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   14.9846(14)
_cell_length_b                   13.7509(12)
_cell_length_c                   15.3843(15)
_cell_measurement_temperature    293(2)
_cell_volume                     3013.5(5)
_computing_cell_refinement       'CrystalClear (Rigaku Corp., 2002)'
_computing_data_collection       'CrystalClear (Rigaku Corp., 2002)'
_computing_data_reduction        'CrystalClear (Rigaku Corp., 2002)'
_computing_publication_material  'Siemens SHELXTL^TM^ 5'
_computing_structure_refinement  'Siemens SHELXTL^TM^ 5'
_computing_structure_solution    'Siemens SHELXTL^TM^ 5'
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full 0.973
_diffrn_measured_fraction_theta_max 0.973
_diffrn_measurement_device_type  'Rigaku Mercury CCD'
_diffrn_measurement_method       \w
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'rotating-anode generator'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0512
_diffrn_reflns_av_sigmaI/netI    0.0670
_diffrn_reflns_limit_h_max       17
_diffrn_reflns_limit_h_min       -17
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_l_max       18
_diffrn_reflns_limit_l_min       -18
_diffrn_reflns_number            19124
_diffrn_reflns_theta_full        25.03
_diffrn_reflns_theta_max         25.03
_diffrn_reflns_theta_min         3.09
_exptl_absorpt_coefficient_mu    2.200
_exptl_absorpt_correction_T_max  1.0000
_exptl_absorpt_correction_T_min  0.6371
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'Sphere (Rigaku CrystalClear)'
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.621
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    .
_exptl_crystal_description       chip
_exptl_crystal_F_000             1476
_exptl_crystal_size_max          0.40
_exptl_crystal_size_mid          0.30
_exptl_crystal_size_min          0.20
_refine_diff_density_max         0.543
_refine_diff_density_min         -1.097
_refine_diff_density_rms         0.095
_refine_ls_extinction_coef       0
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.004
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     327
_refine_ls_number_reflns         5185
_refine_ls_number_restraints     1
_refine_ls_restrained_S_all      1.004
_refine_ls_R_factor_all          0.0861
_refine_ls_R_factor_gt           0.0471
_refine_ls_shift/su_max          0.003
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0529P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1053
_refine_ls_wR_factor_ref         0.1271
_reflns_number_gt                3410
_reflns_number_total             5185
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ic061609psi20060824_114410_01.cif
_cod_data_source_block           14
_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 

The following automatic conversions were performed:

'_chemical_melting_point' value 'not measured' was changed to '?' -
the value is undefined or not given.

Automatic conversion script
Id: cif_fix_values 1646 2011-03-28 12:23:43Z adriana 
;
_cod_database_code               4307098