Syntheses and magnetic properties of Cu(II)(hfac)2 and Mn(II)(hfac)2 complexes of 4-pyridyl-substituted thioaminyl radicals.
Miura, Yozo; Kato, Ikumi; Teki, Yoshio; Dalton transactions (Cambridge, England : 2003)  (2006) 961–966; doi:10.1039/b508014b

data_7006351
_publ_section_title
;
 Syntheses and magnetic properties of Cu(II)(hfac)2 and Mn(II)(hfac)2
 complexes of 4-pyridyl-substituted thioaminyl radicals.
;
_journal_issue                   7
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              961
_journal_page_last               966
_journal_paper_doi               10.1039/b508014b
_journal_year                    2006
_chemical_formula_moiety         'C62 H40 Cl4 Cu F12 N4 O8 S2'
_chemical_formula_sum            'C62 H40 Cl4 Cu F12 N4 O8 S2'
_chemical_formula_weight         1466.44
_space_group_IT_number           2
_symmetry_cell_setting           triclinic
_symmetry_Int_Tables_number      2
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_audit_creation_method           SHELXL-97
_cell_angle_alpha                80.087(16)
_cell_angle_beta                 88.99(2)
_cell_angle_gamma                80.506(19)
_cell_formula_units_Z            1
_cell_length_a                   8.786(6)
_cell_length_b                   9.362(6)
_cell_length_c                   19.669(15)
_cell_measurement_reflns_used    3439
_cell_measurement_temperature    223(2)
_cell_measurement_theta_max      27.5
_cell_measurement_theta_min      3.0
_cell_volume                     1571.8(19)
_computing_cell_refinement       CRYSTALCLEAR
_computing_data_collection       CRYSTALCLEAR
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_detector_area_resol_mean 14.6199
_diffrn_measured_fraction_theta_full 0.988
_diffrn_measured_fraction_theta_max 0.988
_diffrn_measurement_device_type  'Rigaku/MSC Mercury CCD'
_diffrn_measurement_method       \w
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71070
_diffrn_reflns_av_R_equivalents  0.0462
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_k_max       7
_diffrn_reflns_limit_k_min       -11
_diffrn_reflns_limit_l_max       23
_diffrn_reflns_limit_l_min       -25
_diffrn_reflns_number            12250
_diffrn_reflns_theta_full        27.00
_diffrn_reflns_theta_max         27.00
_diffrn_reflns_theta_min         3.03
_exptl_absorpt_coefficient_mu    0.678
_exptl_absorpt_correction_T_max  0.9669
_exptl_absorpt_correction_T_min  0.8597
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(Jacobson, 1998)'
_exptl_crystal_colour            Green
_exptl_crystal_density_diffrn    1.549
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       Platelet
_exptl_crystal_F_000             741
_exptl_crystal_size_max          0.40
_exptl_crystal_size_mid          0.20
_exptl_crystal_size_min          0.02
_refine_diff_density_max         0.561
_refine_diff_density_min         -0.533
_refine_diff_density_rms         0.074
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.186
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     460
_refine_ls_number_reflns         6779
_refine_ls_number_restraints     19
_refine_ls_restrained_S_all      1.197
_refine_ls_R_factor_all          0.1295
_refine_ls_R_factor_gt           0.0998
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0231P)^2^+4.2540P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1636
_refine_ls_wR_factor_ref         0.1778
_reflns_number_gt                5341
_reflns_number_total             6779
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            b508014b.txt
_cod_data_source_block           crystalclear
_cod_original_sg_symbol_H-M      'P -1 '
_cod_database_code               7006351