Doubly TEMPO-coordinated gadolinium(iii), lanthanum(iii), and yttrium(iii) complexes. Strong superexchange coupling across rare earth ions.
Murakami, Rina; Nakamura, Takeshi; Ishida, Takayuki; Dalton transactions (Cambridge, England : 2003) 43 (2014) 5893–5898; doi:10.1039/c3dt53586j

data_7029386
_publ_section_title
;
 Doubly TEMPO-coordinated gadolinium(iii), lanthanum(iii), and
 yttrium(iii) complexes. Strong superexchange coupling across rare earth
 ions.
;
_journal_issue                   15
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              5893
_journal_page_last               5898
_journal_paper_doi               10.1039/c3dt53586j
_journal_volume                  43
_journal_year                    2014
_chemical_formula_moiety         'C33 H39 F18 N2 O8 Y'
_chemical_formula_sum            'C33 H39 F18 N2 O8 Y'
_chemical_formula_weight         1022.56
_chemical_melting_point          401
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_Int_Tables_number      14
_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
_cell_angle_alpha                90.0000
_cell_angle_beta                 91.08(4)
_cell_angle_gamma                90.0000
_cell_formula_units_Z            4
_cell_length_a                   11.968(6)
_cell_length_b                   16.162(9)
_cell_length_c                   22.260(11)
_cell_measurement_reflns_used    30892
_cell_measurement_temperature    100
_cell_measurement_theta_max      27.48
_cell_measurement_theta_min      2.12
_cell_volume                     4305(4)
_computing_cell_refinement       'RAPID AUTO'
_computing_data_collection       'RAPID AUTO'
_computing_data_reduction        'RAPID AUTO'
_computing_molecular_graphics    'CrystalStructure 4.0'
_computing_publication_material  'CrystalStructure 4.0 (Rigaku, 2010)'
_computing_structure_refinement  'CRYSTALS (Carruthers, et al., 1999)'
_computing_structure_solution    'SIR2004 (Burla, et al., 2005)'
_diffrn_ambient_temperature      100
_diffrn_detector_area_resol_mean 10.000
_diffrn_measured_fraction_theta_full 0.984
_diffrn_measured_fraction_theta_max 0.984
_diffrn_measurement_device_type  'Rigaku R-AXIS RAPID'
_diffrn_measurement_method       \w
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0764
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_k_max       20
_diffrn_reflns_limit_k_min       -20
_diffrn_reflns_limit_l_max       28
_diffrn_reflns_limit_l_min       -28
_diffrn_reflns_number            42633
_diffrn_reflns_theta_full        27.48
_diffrn_reflns_theta_max         27.48
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    1.482
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.578
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             2064.00
_exptl_crystal_size_max          0.74
_exptl_crystal_size_mid          0.45
_exptl_crystal_size_min          0.41
_refine_diff_density_max         1.970
_refine_diff_density_min         -2.290
_refine_ls_extinction_coef       229(26)
_refine_ls_extinction_method
'Larson (1970) Crystallographic Computing eq. 22'
_refine_ls_goodness_of_fit_ref   1.068
_refine_ls_hydrogen_treatment    constr
_refine_ls_number_parameters     657
_refine_ls_number_reflns         9714
_refine_ls_R_factor_gt           0.0645
_refine_ls_shift/su_max          0.000
_refine_ls_structure_factor_coef F
_refine_ls_weighting_details     'w = 1/[0.0005Fo^2^ + 2.0000\s(Fo^2^)]'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_ref         0.0672
_reflns_number_gt                6202
_reflns_number_total             9714
_reflns_threshold_expression     F>2.0\s(F)
_cod_data_source_file            c3dt53586j1.cif
_cod_data_source_block           '[Y(hfac)3(TEMPO)2]'
_cod_database_code               7029386