First Radical Cation Salt of Paramagnetic Transition Metal Complex Containing TTF as Ligand, [CuII(hfac)2(TTF-py)2](PF6).2CH2Cl2 (hfac = Hexafluoroacetylacetonate and TTF-py = 4-(2-Tetrathiafulvalenyl-ethenyl)pyridine)
Fatima Setifi; Lahcène Ouahab; Stéphane Golhen; Yukihiro Yoshida; Gunzi Saito; Inorganic Chemistry 42 (2003) 1791–1793; doi:10.1021/ic026211h

data_4313408
_publ_section_title
;
 First Radical Cation Salt of Paramagnetic Transition Metal Complex
 Containing TTF as Ligand, [CuII(hfac)2(TTF-py)2](PF6).2CH2Cl2 (hfac =
 Hexafluoroacetylacetonate and TTF-py =
 4-(2-Tetrathiafulvalenyl-ethenyl)pyridine)
;
_journal_name_full               'Inorganic Chemistry'
_journal_page_first              1791
_journal_page_last               1793
_journal_paper_doi               10.1021/ic026211h
_journal_volume                  42
_journal_year                    2003
_chemical_formula_sum            'C38 H26 Cl4 Cu F18 N2 O4 P S8'
_chemical_formula_weight         1409.40
_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_method           SHELXL-97
_cell_angle_alpha                105.695(2)
_cell_angle_beta                 91.419(2)
_cell_angle_gamma                97.7194(19)
_cell_formula_units_Z            1
_cell_length_a                   9.6998(5)
_cell_length_b                   10.2050(5)
_cell_length_c                   14.4317(8)
_cell_measurement_reflns_used    5794
_cell_measurement_temperature    120(2)
_cell_measurement_theta_max      27.485
_cell_measurement_theta_min      0.998
_cell_volume                     1360.02(12)
_computing_cell_refinement       'HKL Scalepack (Otwinowski & Minor 1997)'
_computing_data_collection       'Collect (Nonius BV, 1997-2000)'
_computing_data_reduction
'HKL Denzo and Scalepack (Otwinowski & Minor 1997)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      120(2)
_diffrn_detector_area_resol_mean 9
_diffrn_measured_fraction_theta_full 0.991
_diffrn_measured_fraction_theta_max 0.991
_diffrn_measurement_device       '95mm CCD camera on \k-goniostat'
_diffrn_measurement_device_type  KappaCCD
_diffrn_measurement_method       CCD
_diffrn_radiation_monochromator  'horizonally mounted graphite crystal'
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0498
_diffrn_reflns_av_sigmaI/netI    0.0889
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_l_max       18
_diffrn_reflns_limit_l_min       -18
_diffrn_reflns_number            10692
_diffrn_reflns_theta_full        27.51
_diffrn_reflns_theta_max         27.51
_diffrn_reflns_theta_min         1.47
_exptl_absorpt_coefficient_mu    1.037
_exptl_absorpt_correction_type   none
_exptl_crystal_density_diffrn    1.721
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             702
_refine_diff_density_max         0.699
_refine_diff_density_min         -0.666
_refine_diff_density_rms         0.088
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.035
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     346
_refine_ls_number_reflns         6199
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.035
_refine_ls_R_factor_all          0.1515
_refine_ls_R_factor_gt           0.0819
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.1429P)^2^+0.4696P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2209
_refine_ls_wR_factor_ref         0.2708
_reflns_number_gt                3245
_reflns_number_total             6199
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ic026211hsi20030110_053742.cif
_cod_data_source_block           val
_cod_depositor_comments
;
The following automatic conversions were performed:

'_symmetry_cell_setting' value 'Triclinic' changed to 'triclinic'
according to the built-in table from CIF Core dictionary named
'cif_core.dic' version 2.4.1 from
2010-06-29.

'_exptl_absorpt_correction_type' value 'None' changed to
'none' according to the built-in table from CIF Core dictionary named
'cif_core.dic' version 2.4.1 from 2010-06-29.

Automatic conversion script
Id: cif_fix_values 1646 2011-03-28 12:23:43Z adriana 
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_cod_database_code               4313408