Synthesis, spectroscopic and magnetic properties of lanthanide(III) complexes with a chelated imino nitroxide radical
Toshiaki Tsukuda; Takayoshi Suzuki; Sumio Kaizaki; J. Chem. Soc., Dalton Trans.  (2002) 1721–1726; doi:10.1039/b106401k

data_7010987
_publ_section_title
;
 Synthesis, spectroscopic and magnetic properties of lanthanide(III)
 complexes with a chelated imino nitroxide radical
;
_journal_issue                   8
_journal_name_full               'J. Chem. Soc., Dalton Trans.'
_journal_page_first              1721
_journal_page_last               1726
_journal_paper_doi               10.1039/b106401k
_journal_year                    2002
_chemical_formula_moiety         'C27 H19 F18 Gd N3 O7 '
_chemical_formula_sum            'C27 H19 F18 Gd N3 O7'
_chemical_formula_weight         996.68
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_Int_Tables_number      14
_symmetry_space_group_name_Hall  '-P 2yn'
_symmetry_space_group_name_H-M   'P 1 21/n 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_date             2001-12-18
_audit_creation_method           'by CrystalStructure v2.00'
_cell_angle_alpha                90
_cell_angle_beta                 98.56(1)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   12.183(1)
_cell_length_b                   31.601(3)
_cell_length_c                   9.588(2)
_cell_measurement_reflns_used    25
_cell_measurement_temperature    296.1
_cell_measurement_theta_max      13.9
_cell_measurement_theta_min      12.7
_cell_volume                     3650.2(9)
_computing_cell_refinement       WinAFC
_computing_data_collection       WinAFC
_computing_data_reduction        CrystalStructure
_computing_molecular_graphics    'ORTEP-3 Ver.1.07'
_computing_publication_material  'CrystalStructure Ver. 2.00'
_computing_structure_refinement  SHELXL
_computing_structure_solution    SIR92
_diffrn_measurement_device_type  'Rigaku AFC7R'
_diffrn_measurement_method       \w
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.7107
_diffrn_reflns_av_R_equivalents  0.023
_diffrn_reflns_av_sigmaI/netI    0.1011
_diffrn_reflns_limit_h_max       17
_diffrn_reflns_limit_h_min       -8
_diffrn_reflns_limit_k_max       44
_diffrn_reflns_limit_k_min       0
_diffrn_reflns_limit_l_max       13
_diffrn_reflns_limit_l_min       -13
_diffrn_reflns_number            12381
_diffrn_reflns_theta_max         30.01
_diffrn_reflns_theta_min         2.51
_diffrn_standards_decay_%        -5.79
_diffrn_standards_interval_count 150
_diffrn_standards_number         3
_exptl_absorpt_coefficient_mu    1.959
_exptl_absorpt_correction_T_max  0.6959
_exptl_absorpt_correction_T_min  0.5086
_exptl_absorpt_correction_type
;
integration (Coppens, Leiserowitz & Rabinovich, 1965)
;
_exptl_absorpt_process_details   Coppens_numerical
_exptl_crystal_colour            red
_exptl_crystal_density_diffrn    1.813
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prismatic
_exptl_crystal_size_max          0.40
_exptl_crystal_size_mid          0.28
_exptl_crystal_size_min          0.20
_refine_diff_density_max         0.709
_refine_diff_density_min         -0.923
_refine_diff_density_rms         0.098
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.968
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     528
_refine_ls_number_reflns         10635
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      0.968
_refine_ls_R_factor_all          0.1585
_refine_ls_R_factor_gt           0.0424
_refine_ls_shift/su_max          0.006
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0674P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1122
_refine_ls_wR_factor_ref         0.1463
_reflns_number_gt                4790
_reflns_number_total             10635
_cod_data_source_file            b106401k.txt
_cod_data_source_block           Gd(hfac)3(IM-2py)
_cod_depositor_comments
;
The following automatic conversions were performed:
'_atom_site_symetry_multiplicity' tag replaced with
'_atom_site_symmetry_multiplicity'.

Automatic conversion script
Id: cif_correct_tags 1440 2010-10-19 06:21:57Z saulius 
;
_cod_original_cell_volume        3650.2(7)
_cod_original_formula_sum        'C27 H19 F18 Gd N3 O7 '
_cod_database_code               7010987