Mössbauer, Electron Paramagnetic Resonance, and Magnetic Susceptibility Studies on Members of a New Family of Cyano-Bridged 3d-4f Complexes. Demonstration of Anisotropic Exchange in a Fe-Gd Complex
Sebastian A. Stoian; Carmen Paraschiv; Nathalie Kiritsakas; Francesc Lloret; Eckard Münck; Emile L. Bominaar; Marius Andruh; Inorganic Chemistry 49 (2010) 3387–3401; doi:10.1021/ic902516r

data_4315298
_publ_section_title
;
 M\"ossbauer, Electron Paramagnetic Resonance, and Magnetic Susceptibility
 Studies on Members of a New Family of Cyano-Bridged 3d-4f Complexes.
 Demonstration of Anisotropic Exchange in a Fe-Gd Complex
;
_journal_name_full               'Inorganic Chemistry'
_journal_page_first              3387
_journal_page_last               3401
_journal_paper_doi               10.1021/ic902516r
_journal_volume                  49
_journal_year                    2010
_chemical_formula_moiety         'C6 H16 Fe La N6 O8, 2(C6 H12 N4)'
_chemical_formula_sum            'C18 H40 Fe La N14 O8'
_chemical_formula_weight         775.40
_chemical_name_systematic
;

 ?

;
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2ybc'
_symmetry_space_group_name_H-M   'P 1 21/c 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                 91.2330(12)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   14.9250(4)
_cell_length_b                   10.1240(2)
_cell_length_c                   20.2330(5)
_cell_measurement_reflns_used    8995
_cell_measurement_temperature    173(2)
_cell_measurement_theta_max      30.000
_cell_measurement_theta_min      2.66
_cell_volume                     3056.51(13)
_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      173(2)
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.998
_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  0.0454
_diffrn_reflns_av_sigmaI/netI    0.0748
_diffrn_reflns_limit_h_max       21
_diffrn_reflns_limit_h_min       -20
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_l_max       28
_diffrn_reflns_limit_l_min       -28
_diffrn_reflns_number            16049
_diffrn_reflns_theta_full        30.03
_diffrn_reflns_theta_max         30.03
_diffrn_reflns_theta_min         1.36
_exptl_absorpt_coefficient_mu    1.918
_exptl_absorpt_correction_T_max  0.7519
_exptl_absorpt_correction_T_min  0.686
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   sadabs
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.685
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prism
_exptl_crystal_F_000             1572
_exptl_crystal_size_max          0.20
_exptl_crystal_size_mid          0.20
_exptl_crystal_size_min          0.15
_refine_diff_density_max         2.021
_refine_diff_density_min         -1.491
_refine_diff_density_rms         0.180
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.016
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     379
_refine_ls_number_reflns         8926
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.016
_refine_ls_R_factor_all          0.0815
_refine_ls_R_factor_gt           0.0531
_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^)+(0.0515P)^2^+13.5994P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1233
_refine_ls_wR_factor_ref         0.1359
_reflns_number_gt                6537
_reflns_number_total             8926
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ic902516r_si_001_1.cif
_cod_data_source_block           e62
_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 

The following automatic conversions were performed:

'_exptl_crystal_density_meas' value 'none' was changed to '?' - the
value is perceived as not measured.

Automatic conversion script
Id: cif_fix_values 3008 2015-01-20 13:52:24Z robertas 
;
_cod_database_code               4315298