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_7010986
_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 N3 O7 Sm '
_chemical_formula_sum            'C27 H19 F18 N3 O7 Sm'
_chemical_formula_weight         989.83
_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                 98.72(4)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   12.258(5)
_cell_length_b                   31.560(6)
_cell_length_c                   9.619(5)
_cell_measurement_reflns_used    23
_cell_measurement_temperature    296.1
_cell_measurement_theta_max      15.0
_cell_measurement_theta_min      14.6
_cell_volume                     3678(3)
_computing_cell_refinement       'MSC/AFC Diffractometer Control'
_computing_data_collection       'MSC/AFC Diffractometer Control'
_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-2\q
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.7107
_diffrn_reflns_av_R_equivalents  0.0364
_diffrn_reflns_av_sigmaI/netI    0.0572
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_k_max       0
_diffrn_reflns_limit_k_min       -41
_diffrn_reflns_limit_l_max       12
_diffrn_reflns_limit_l_min       0
_diffrn_reflns_number            9100
_diffrn_reflns_theta_max         27.50
_diffrn_reflns_theta_min         2.50
_diffrn_standards_decay_%        -6.67
_diffrn_standards_interval_count 150
_diffrn_standards_number         3
_exptl_absorpt_coefficient_mu    1.736
_exptl_absorpt_correction_T_max  0.6614
_exptl_absorpt_correction_T_min  0.5440
_exptl_absorpt_correction_type
;
integration (Coppens, Leiserowitz & Rabinovich, 1965)
;
_exptl_absorpt_process_details   Coppens_numerical
_exptl_crystal_colour            red
_exptl_crystal_density_diffrn    1.787
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    .
_exptl_crystal_description       prismatic
_exptl_crystal_size_max          0.40
_exptl_crystal_size_mid          0.32
_exptl_crystal_size_min          0.26
_refine_diff_density_max         0.866
_refine_diff_density_min         -0.765
_refine_diff_density_rms         0.085
_refine_ls_extinction_method     none
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_refine_ls_matrix_type           full
_refine_ls_number_parameters     528
_refine_ls_number_reflns         8452
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_refine_ls_restrained_S_all      1.032
_refine_ls_R_factor_all          0.1085
_refine_ls_R_factor_gt           0.0440
_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^)+(0.0702P)^2^+1.8722P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1230
_refine_ls_wR_factor_ref         0.1464
_reflns_number_gt                4851
_reflns_number_total             8452
_cod_data_source_file            b106401k.txt
_cod_data_source_block           Sm(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        3678.2(2)
_cod_original_formula_sum        'C27 H19 F18 N3 O7 Sm '
_cod_database_code               7010986