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_4309656
_publ_section_title
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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 Co Ce2, 1(C6 N6 Co), 8(H2 O)'
_chemical_formula_sum            'C52 H64 Ce2 Co2 N20 O16'
_chemical_formula_weight         1623.33
_chemical_name_systematic
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 ? 
;
_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                87.0090(10)
_cell_angle_beta                 87.7420(10)
_cell_angle_gamma                66.5250(10)
_cell_formula_units_Z            1
_cell_length_a                   10.2305(5)
_cell_length_b                   11.5190(6)
_cell_length_c                   15.6614(7)
_cell_measurement_temperature    298(2)
_cell_volume                     1690.21(14)
_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 0.905
_diffrn_measured_fraction_theta_max 0.905
_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  0.0168
_diffrn_reflns_av_sigmaI/netI    0.0334
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_k_min       -7
_diffrn_reflns_limit_l_max       20
_diffrn_reflns_limit_l_min       -20
_diffrn_reflns_number            10855
_diffrn_reflns_theta_full        28.30
_diffrn_reflns_theta_max         28.30
_diffrn_reflns_theta_min         1.30
_exptl_absorpt_coefficient_mu    1.880
_exptl_absorpt_correction_T_max  0.7165
_exptl_absorpt_correction_T_min  0.5759
_exptl_absorpt_correction_type   Semi-empirical
_exptl_absorpt_process_details   Sadabs
_exptl_crystal_colour            Colourless
_exptl_crystal_density_diffrn    1.595
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       Block
_exptl_crystal_F_000             814
_exptl_crystal_size_max          0.33
_exptl_crystal_size_mid          0.24
_exptl_crystal_size_min          0.19
_refine_diff_density_max         0.380
_refine_diff_density_min         -0.521
_refine_diff_density_rms         0.065
_refine_ls_extinction_coef       0.0139(4)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc^2^\l^3^/sin(2\q)]^-1/4^
_refine_ls_extinction_method     SHELXL
_refine_ls_goodness_of_fit_ref   1.033
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     419
_refine_ls_number_reflns         7625
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.033
_refine_ls_R_factor_all          0.0292
_refine_ls_R_factor_gt           0.0236
_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^)+(0.0258P)^2^+0.3741P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0549
_refine_ls_wR_factor_ref         0.0577
_reflns_number_gt                6796
_reflns_number_total             7625
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ic050648isi20050427_114851_5.cif
_cod_data_source_block           complex5
_cod_depositor_comments
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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 
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_cod_database_code               4309656