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_4348195
_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         'C25 H19 F18 Gd N O8'
_chemical_formula_sum            'C25 H19 F18 Gd N O8'
_chemical_formula_weight         960.65
_chemical_melting_point          356
_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                67.165(10)
_cell_angle_beta                 78.935(11)
_cell_angle_gamma                80.124(11)
_cell_formula_units_Z            4
_cell_length_a                   12.600(4)
_cell_length_b                   16.415(5)
_cell_length_c                   17.768(5)
_cell_measurement_reflns_used    29913
_cell_measurement_temperature    100
_cell_measurement_theta_max      27.50
_cell_measurement_theta_min      3.04
_cell_volume                     3304.8(17)
_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 0.998
_diffrn_measured_fraction_theta_max 0.998
_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  0.1389
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_k_max       20
_diffrn_reflns_limit_k_min       -20
_diffrn_reflns_limit_l_max       21
_diffrn_reflns_limit_l_min       -21
_diffrn_reflns_number            52913
_diffrn_reflns_theta_full        25.90
_diffrn_reflns_theta_max         25.90
_diffrn_reflns_theta_min         3.020
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    2.160
_exptl_absorpt_correction_T_max  0.649
_exptl_absorpt_correction_T_min  0.473
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'REQAB (Rigaku, 1998)'
_exptl_crystal_colour            Colorless
_exptl_crystal_density_diffrn    1.931
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       Prism
_exptl_crystal_F_000             1864.00
_exptl_crystal_size_max          0.204
_exptl_crystal_size_mid          0.144
_exptl_crystal_size_min          0.139
_refine_diff_density_max         2.500
_refine_diff_density_min         -2.150
_refine_ls_extinction_coef       90(8)
_refine_ls_extinction_method
'Larson (1970) Crystallographic Computing eq. 22'
_refine_ls_goodness_of_fit_ref   1.071
_refine_ls_hydrogen_treatment    constr
_refine_ls_number_parameters     994
_refine_ls_number_reflns         12840
_refine_ls_R_factor_gt           0.0696
_refine_ls_shift/su_max          0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     'w = 1/[1.3000\s(Fo^2^) + 0.3000]/(4Fo^2^)'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_ref         0.1046
_reflns_number_gt                8225
_reflns_number_total             12841
_reflns_threshold_expression     F^2^>2.0\s(F^2^)
_cod_data_source_file            ic6b01072_si_002.cif
_cod_data_source_block           Gd_hfac3_H2O_phNO
_cod_database_code               4348195