Intramolecular Ferromagnetic Radical-Cu(II) Coupling in a Cu(II) Complex Ligated with Pyridyl-Substituted Triarylmethyl Radicals.
Kusamoto, Tetsuro; Hattori, Yohei; Tanushi, Akira; Nishihara, Hiroshi; Inorganic chemistry 54 (2015) 4186–4188; doi:10.1021/acs.inorgchem.5b00499

data_4343209
_publ_section_title
;
 Intramolecular Ferromagnetic Radical-Cu(II) Coupling in a Cu(II) Complex
 Ligated with Pyridyl-Substituted Triarylmethyl Radicals.
;
_journal_issue                   9
_journal_name_full               'Inorganic chemistry'
_journal_page_first              4186
_journal_page_last               4188
_journal_paper_doi               10.1021/acs.inorgchem.5b00499
_journal_volume                  54
_journal_year                    2015
_chemical_formula_moiety         'C46 H14 Cl16 F12 N2 O4 Zn'
_chemical_formula_sum            'C46 H14 Cl16 F12 N2 O4 Zn'
_chemical_formula_weight         1519.16
_chemical_name_systematic
;
 ?
;
_space_group_IT_number           2
_symmetry_cell_setting           triclinic
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_date             2014-11-25T18:07:28-00:00
_audit_creation_method           'WinGX routine CIF_UPDATE'
_cell_angle_alpha                97.123(3)
_cell_angle_beta                 94.549(4)
_cell_angle_gamma                90.761(4)
_cell_formula_units_Z            2
_cell_length_a                   9.092(3)
_cell_length_b                   14.604(4)
_cell_length_c                   21.017(7)
_cell_measurement_reflns_used    5329
_cell_measurement_temperature    113(2)
_cell_measurement_theta_max      27.4778
_cell_measurement_theta_min      3.0921
_cell_volume                     2759.6(15)
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_diffrn_ambient_temperature      113(2)
_diffrn_detector_area_resol_mean 28.5714
_diffrn_measured_fraction_theta_full 0.983
_diffrn_measured_fraction_theta_max 0.983
_diffrn_measurement_device
;
Saturn724 (4x4 bin mode)
;
_diffrn_measurement_method       dtprofit.ref
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0608
_diffrn_reflns_av_unetI/netI     0.0816
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_k_max       18
_diffrn_reflns_limit_k_min       -18
_diffrn_reflns_limit_l_max       27
_diffrn_reflns_limit_l_min       -27
_diffrn_reflns_number            27785
_diffrn_reflns_theta_full        27.48
_diffrn_reflns_theta_max         27.48
_diffrn_reflns_theta_min         3.09
_exptl_absorpt_coefficient_mu    1.307
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            Red
_exptl_crystal_density_diffrn    1.828
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       Block
_exptl_crystal_F_000             1492
_exptl_crystal_size_max          0.2
_exptl_crystal_size_mid          0.15
_exptl_crystal_size_min          0.05
_refine_diff_density_max         0.882
_refine_diff_density_min         -0.859
_refine_diff_density_rms         0.114
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.128
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     761
_refine_ls_number_reflns         12449
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.128
_refine_ls_R_factor_all          0.0795
_refine_ls_R_factor_gt           0.0586
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0566P)^2^+0.8319P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1371
_refine_ls_wR_factor_ref         0.1558
_reflns_number_gt                9462
_reflns_number_total             12449
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ic5b00499_si_003.cif
_cod_data_source_block           1125-zn-160do
_cod_original_cell_volume        2759.6(14)
_cod_original_sg_symbol_Hall     -P1
_cod_original_sg_symbol_H-M      P-1
_cod_database_code               4343209