Magnetism of Cyano-Bridged Hetero-One-Dimensional Ln3±M3+ Complexes (Ln3+ = Sm, Gd, Yb; M3+ = FeLS, Co)
Albert Figuerola; Carmen Diaz; Joan Ribas; Vassilis Tangoulis; Claudio Sangregorio; Dante Gatteschi; Miguel Maestro; José Mahía; Inorganic Chemistry 42 (2003) 5274–5281; doi:10.1021/ic034051j

data_4314025
_publ_section_title
;
 Magnetism of Cyano-Bridged Hetero-One-Dimensional Ln3+-M3+ Complexes
 (Ln3+ = Sm, Gd, Yb; M3+ = FeLS, Co)
;
_journal_name_full               'Inorganic Chemistry'
_journal_page_first              5274
_journal_page_last               5281
_journal_paper_doi               10.1021/ic034051j
_journal_volume                  42
_journal_year                    2003
_chemical_formula_moiety         'C31 H36 Fe Gd N11 O8'
_chemical_formula_sum            'C31 H36 Fe Gd N11 O8'
_chemical_formula_weight         903.81
_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                82.8210(10)
_cell_angle_beta                 83.6570(10)
_cell_angle_gamma                64.3720(10)
_cell_formula_units_Z            2
_cell_length_a                   9.708
_cell_length_b                   10.6039(2)
_cell_length_c                   19.6897(3)
_cell_measurement_temperature    173(2)
_cell_volume                     1809.57(5)
_computing_cell_refinement       'Bruker SAINT'
_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 0.946
_diffrn_measured_fraction_theta_max 0.946
_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  0.0199
_diffrn_reflns_av_sigmaI/netI    0.0392
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_k_min       -11
_diffrn_reflns_limit_l_max       20
_diffrn_reflns_limit_l_min       -26
_diffrn_reflns_number            12470
_diffrn_reflns_theta_full        28.35
_diffrn_reflns_theta_max         28.35
_diffrn_reflns_theta_min         1.04
_diffrn_standards_decay_%        0.05
_exptl_absorpt_coefficient_mu    2.282
_exptl_absorpt_correction_T_max  0.4622
_exptl_absorpt_correction_T_min  0.3667
_exptl_absorpt_correction_type   empirical
_exptl_absorpt_process_details   Sadabs
_exptl_crystal_colour            Orange
_exptl_crystal_density_diffrn    1.659
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       Block
_exptl_crystal_F_000             906
_exptl_crystal_size_max          0.55
_exptl_crystal_size_mid          0.50
_exptl_crystal_size_min          0.40
_refine_diff_density_max         1.595
_refine_diff_density_min         -2.924
_refine_diff_density_rms         0.137
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.018
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     488
_refine_ls_number_reflns         8555
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.018
_refine_ls_R_factor_all          0.0326
_refine_ls_R_factor_gt           0.0300
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0528P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0755
_refine_ls_wR_factor_ref         0.0768
_reflns_number_gt                7954
_reflns_number_total             8555
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ic034051jsi20030117_095416_2.cif
_cod_data_source_block           2
_cod_depositor_comments
;
The following automatic conversions were performed:

'_symmetry_cell_setting' value 'Triclinic' changed to 'triclinic'
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        1809.49(4)
_cod_database_code               4314025