Magnetic Properties of Cyano-Bridged Ln3±M3+ Complexes. Part I: Trinuclear Complexes (Ln3+= La, Ce, Pr, Nd, Sm; M3+= FeLS, Co) with bpy as Blocking Ligand
Albert Figuerola; Joan Ribas; Miquel Llunell; David Casanova; Miguel Maestro; Santiago Alvarez; Carmen Diaz; Inorganic Chemistry 44 (2005) 6939–6948; doi:10.1021/ic050648i

data_4309655
_publ_section_title
;
Magnetic Properties of Cyano-Bridged Ln3+-M3+ Complexes. Part I:
Trinuclear Complexes (Ln3+= La, Ce, Pr, Nd, Sm; M3+= FeLS, Co) with bpy as
Blocking Ligand
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_journal_name_full               'Inorganic Chemistry'
_journal_page_first              6939
_journal_page_last               6948
_journal_paper_doi               10.1021/ic050648i
_journal_volume                  44
_journal_year                    2005
_chemical_formula_moiety         'C46 H48 N14 O8 Fe Nd2, 1(C6 N6 Fe), 8(H2 O)'
_chemical_formula_sum            'C52 H64 Fe2 N20 Nd2 O16'
_chemical_formula_weight         1625.41
_chemical_name_systematic
; 
 ? 
;
_space_group_IT_number           2
_symmetry_cell_setting           triclinic
_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                87.131(2)
_cell_angle_beta                 87.587(2)
_cell_angle_gamma                66.321(2)
_cell_formula_units_Z            1
_cell_length_a                   10.1849(13)
_cell_length_b                   11.4934(14)
_cell_length_c                   15.618(2)
_cell_measurement_temperature    298(2)
_cell_volume                     1671.7(4)
_computing_cell_refinement       'Bruker SAINT'
_computing_data_collection       'Bruker SMART'
_computing_data_reduction        'Bruker SHELXTL'
_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      298(2)
_diffrn_measured_fraction_theta_full 0.917
_diffrn_measured_fraction_theta_max 0.917
_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  0.0156
_diffrn_reflns_av_sigmaI/netI    0.0297
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_l_max       15
_diffrn_reflns_limit_l_min       -20
_diffrn_reflns_number            10824
_diffrn_reflns_theta_full        28.27
_diffrn_reflns_theta_max         28.27
_diffrn_reflns_theta_min         1.94
_diffrn_standards_decay_%        0.9
_exptl_absorpt_coefficient_mu    2.030
_exptl_absorpt_correction_T_max  0.7114
_exptl_absorpt_correction_T_min  0.4900
_exptl_absorpt_correction_type   Semi-empirical
_exptl_absorpt_process_details   Sadabs
_exptl_crystal_colour            Yellow
_exptl_crystal_density_diffrn    1.615
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       Block
_exptl_crystal_F_000             816
_exptl_crystal_size_max          0.41
_exptl_crystal_size_mid          0.37
_exptl_crystal_size_min          0.18
_refine_diff_density_max         0.647
_refine_diff_density_min         -0.640
_refine_diff_density_rms         0.066
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.981
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     418
_refine_ls_number_reflns         7604
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      0.981
_refine_ls_R_factor_all          0.0276
_refine_ls_R_factor_gt           0.0231
_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^)+(0.0322P)^2^+0.6652P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0578
_refine_ls_wR_factor_ref         0.0597
_reflns_number_gt                6861
_reflns_number_total             7604
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ic050648isi20050427_114851_4.cif
_cod_data_source_block           complex4
_cod_depositor_comments
;
The following automatic conversions were performed:
'_symmetry_cell_setting' value 'Triclinic' changed to 'triclinic'
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_original_formula_sum        'C52 H64 N20 O16 Fe2 Nd2'
_cod_database_code               4309655