Strongest Ferromagnetic Coupling in Designed Gadolinium(III)-Nitroxide Coordination Compounds.
Kanetomo, Takuya; Yoshitake, Toru; Ishida, Takayuki; Inorganic chemistry 55 (2016) 8140–8146; doi:10.1021/acs.inorgchem.6b01072

data_4348193
_publ_section_title
;
 Strongest Ferromagnetic Coupling in Designed Gadolinium(III)-Nitroxide
 Coordination Compounds.
;
_journal_issue                   16
_journal_name_full               'Inorganic chemistry'
_journal_page_first              8140
_journal_page_last               8146
_journal_paper_doi               10.1021/acs.inorgchem.6b01072
_journal_volume                  55
_journal_year                    2016
_chemical_formula_moiety         'C26 H21 F18 Gd N O8'
_chemical_formula_sum            'C26 H21 F18 Gd N O8'
_chemical_formula_weight         974.67
_chemical_melting_point          351
_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_Hall           '-P 1'
_space_group_name_H-M_alt        'P -1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_cell_angle_alpha                63.374(9)
_cell_angle_beta                 84.751(10)
_cell_angle_gamma                80.344(10)
_cell_formula_units_Z            4
_cell_length_a                   12.237(3)
_cell_length_b                   17.603(4)
_cell_length_c                   18.068(4)
_cell_measurement_reflns_used    42259
_cell_measurement_temperature    100
_cell_measurement_theta_max      27.51
_cell_measurement_theta_min      3.01
_cell_volume                     3429.4(14)
_computing_cell_refinement       PROCESS-AUTO
_computing_data_collection       PROCESS-AUTO
_computing_data_reduction        PROCESS-AUTO
_computing_molecular_graphics    'CrystalStructure 4.2.1'
_computing_publication_material  'CrystalStructure 4.2.1 (Rigaku, 2016)'
_computing_structure_refinement  'CRYSTALS (Carruthers, et al., 1999)'
_computing_structure_solution    'Superflip (Palatinus, et al., 2007)'
_diffrn_ambient_temperature      100
_diffrn_detector_area_resol_mean 29.412
_diffrn_measured_fraction_theta_full 0.994
_diffrn_measured_fraction_theta_max 0.994
_diffrn_measurement_device_type  'Rigaku Saturn70'
_diffrn_measurement_method       \w
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0604
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_k_max       22
_diffrn_reflns_limit_k_min       -22
_diffrn_reflns_limit_l_max       23
_diffrn_reflns_limit_l_min       -23
_diffrn_reflns_number            59671
_diffrn_reflns_theta_full        27.48
_diffrn_reflns_theta_max         27.48
_diffrn_reflns_theta_min         3.010
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    2.083
_exptl_absorpt_correction_T_max  0.864
_exptl_absorpt_correction_T_min  0.689
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'REQAB (Rigaku, 1998)'
_exptl_crystal_colour            Orange
_exptl_crystal_density_diffrn    1.888
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       Platelet
_exptl_crystal_F_000             1896.00
_exptl_crystal_size_max          0.365
_exptl_crystal_size_mid          0.101
_exptl_crystal_size_min          0.070
_refine_diff_density_max         4.710
_refine_diff_density_min         -2.070
_refine_ls_extinction_coef       187(26)
_refine_ls_extinction_method
'Larson (1970) Crystallographic Computing eq. 22'
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_refine_ls_hydrogen_treatment    constr
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_refine_ls_number_reflns         15638
_refine_ls_R_factor_gt           0.0603
_refine_ls_shift/su_max          0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w = 1/[0.0040Fo^2^ + 1.0000\s(Fo^2^)]/(4Fo^2^)'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_ref         0.1788
_reflns_number_gt                12326
_reflns_number_total             15638
_reflns_threshold_expression     F^2^>2.0\s(F^2^)
_cod_data_source_file            ic6b01072_si_003.cif
_cod_data_source_block           Gd_hfac3_H2O_3tolNO
_cod_original_cell_volume        3429.3(13)
_cod_database_code               4348193