Four New Lanthanide-Nitronyl Nitroxide (LnIII= PrIII, SmIII, EuIII, TmIII) Complexes and a TbIII Complex Exhibiting Single-Molecule Magnet Behavior
Jin-Xia Xu; Yue Ma; Dai-zheng Liao; Gong-Feng Xu; Jinkui Tang; Chao Wang; Na Zhou; Shi-Ping Yan; Peng Cheng; Li-Cun Li; Inorganic Chemistry 48 (2009) 8890–8896; doi:10.1021/ic901169p

data_4303197
_publ_section_title
;
Four New Lanthanide-Nitronyl Nitroxide (LnIII= PrIII, SmIII, EuIII,
TmIII) Complexes and a TbIII Complex Exhibiting Single-Molecule Magnet
Behavior
;
_journal_name_full               'Inorganic Chemistry'
_journal_page_first              8890
_journal_page_last               8896
_journal_paper_doi               10.1021/ic901169p
_journal_volume                  48
_journal_year                    2009
_chemical_formula_sum            'C54 H36 Br2 F36 N6 O16 Tb2'
_chemical_formula_weight         2186.55
_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                107.84(3)
_cell_angle_beta                 94.68(3)
_cell_angle_gamma                115.28(3)
_cell_formula_units_Z            1
_cell_length_a                   11.611(2)
_cell_length_b                   11.654(2)
_cell_length_c                   16.915(3)
_cell_measurement_reflns_used    18005
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      27.64
_cell_measurement_theta_min      3.11
_cell_volume                     1909.2(10)
_computing_cell_refinement       'Bruker XSCANS'
_computing_data_collection       'Bruker XSCANS'
_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      293(2)
_diffrn_measured_fraction_theta_full 0.996
_diffrn_measured_fraction_theta_max 0.996
_diffrn_measurement_device_type  'Bruker P4'
_diffrn_measurement_method       '\w 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  0.0468
_diffrn_reflns_av_sigmaI/netI    0.0571
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_l_max       21
_diffrn_reflns_limit_l_min       -21
_diffrn_reflns_number            19441
_diffrn_reflns_theta_full        27.48
_diffrn_reflns_theta_max         27.48
_diffrn_reflns_theta_min         3.11
_exptl_absorpt_coefficient_mu    3.035
_exptl_absorpt_correction_T_max  0.5942
_exptl_absorpt_correction_T_min  0.5304
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   sadabs
_exptl_crystal_colour            blue
_exptl_crystal_density_diffrn    1.902
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             1064
_exptl_crystal_size_max          0.20
_exptl_crystal_size_mid          0.18
_exptl_crystal_size_min          0.16
_refine_diff_density_max         1.545
_refine_diff_density_min         -1.018
_refine_diff_density_rms         0.175
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.047
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     719
_refine_ls_number_reflns         8730
_refine_ls_number_restraints     477
_refine_ls_restrained_S_all      1.027
_refine_ls_R_factor_all          0.0762
_refine_ls_R_factor_gt           0.0648
_refine_ls_shift/su_max          0.010
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.1003P)^2^+6.9903P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1695
_refine_ls_wR_factor_ref         0.1790
_reflns_number_gt                7420
_reflns_number_total             8730
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ic901169p_si_002_4.cif
_cod_data_source_block           1
_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_cell_volume        1909.2(6)
_cod_database_code               4303197