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_4303196
_publ_section_title
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Four New Lanthanide-Nitronyl Nitroxide (LnIII= PrIII, SmIII, EuIII,
TmIII) Complexes and a TbIII Complex Exhibiting Single-Molecule Magnet
Behavior
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_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 Eu2 F36 N6 O16'
_chemical_formula_weight         2172.63
_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                94.74(3)
_cell_angle_beta                 107.02(3)
_cell_angle_gamma                115.58(3)
_cell_formula_units_Z            1
_cell_length_a                   11.462(2)
_cell_length_b                   11.482(2)
_cell_length_c                   16.833(3)
_cell_measurement_reflns_used    2451
_cell_measurement_temperature    113(2)
_cell_measurement_theta_max      27.931
_cell_measurement_theta_min      2.321
_cell_volume                     1853.7(10)
_computing_cell_refinement       crystalclear
_computing_data_collection       crystalclear
_computing_data_reduction        crystalclear
_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      113(2)
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measurement_device_type  'rigaku saturn'
_diffrn_measurement_method       '\w scans'
_diffrn_radiation_monochromator  confocal
_diffrn_radiation_source         'rotating anode'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0523
_diffrn_reflns_av_sigmaI/netI    0.0603
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_l_max       20
_diffrn_reflns_limit_l_min       -20
_diffrn_reflns_number            16251
_diffrn_reflns_theta_full        25.02
_diffrn_reflns_theta_max         25.02
_diffrn_reflns_theta_min         2.03
_diffrn_standards_decay_%        0
_diffrn_standards_interval_count 0
_diffrn_standards_interval_time  0
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    2.910
_exptl_absorpt_correction_T_max  0.8448
_exptl_absorpt_correction_T_min  0.7215
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   crystalclear
_exptl_crystal_density_diffrn    1.946
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             1050
_exptl_crystal_size_max          0.12
_exptl_crystal_size_mid          0.10
_exptl_crystal_size_min          0.06
_refine_diff_density_max         1.116
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_refine_ls_extinction_method     none
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_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     770
_refine_ls_number_reflns         6546
_refine_ls_number_restraints     324
_refine_ls_restrained_S_all      1.073
_refine_ls_R_factor_all          0.0409
_refine_ls_R_factor_gt           0.0360
_refine_ls_shift/su_max          0.003
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0419P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0807
_refine_ls_wR_factor_ref         0.0831
_reflns_number_gt                5704
_reflns_number_total             6546
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ic901169p_si_002_3.cif
_cod_data_source_block           r80317c
_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.

'_exptl_absorpt_correction_type' value 'MULTI-SCAN' changed
to 'multi-scan' according to
'/home/saulius/struct/CIF-dictionaries/cif_core.dic' dictionary named
'cif_core.dic' version 2.4.1 from
2010-06-29.

'_refine_ls_hydrogen_treatment' value 'CONSTR' changed to
'constr' 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        1853.7(6)
_cod_database_code               4303196