Metal-biradical chains from a high-spin ligand and bis(hexafluoroacetylacetonato)copper(II).
Rajadurai, Chandrasekar; Enkelmann, Volker; Ikorskii, Vladimir; Ovcharenko, Victor I.; Baumgarten, Martin; Inorganic chemistry 45 (2006) 9664–9669; doi:10.1021/ic060197h

data_4350254
_publ_section_title
;
 Metal-biradical chains from a high-spin ligand and
 bis(hexafluoroacetylacetonato)copper(II).
;
_journal_issue                   24
_journal_name_full               'Inorganic chemistry'
_journal_page_first              9664
_journal_page_last               9669
_journal_paper_doi               10.1021/ic060197h
_journal_volume                  45
_journal_year                    2006
_chemical_compound_source        'Local laboratory'
_chemical_formula_moiety         'C70 H42 Cu3.50 F42 N5 O18'
_chemical_formula_sum            'C70 H42 Cu3.5 F42 N5 O18'
_chemical_formula_weight         2261.45
_chemical_melting_point          150
_chemical_name_systematic
Poly[(3,5-Bis(4,4,5,5-tetramethyl-3-oxylimidazoline-1-oxide)phenylethynyl)pyridine)]bis(hexafluoroacetylacetonato)copper(II)
_space_group_IT_number           2
_space_group_name_Hall           '-P 1'
_space_group_name_H-M_alt        'P -1'
_symmetry_cell_setting           triclinic
_symmetry_Int_Tables_number      2
_symmetry_space_group_name_H-M   'P -1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_audit_creation_date             03-04-11
_audit_creation_method           CRYSTALS_ver_12-03-99
_cell_angle_alpha                107.1117(14)
_cell_angle_beta                 95.1078(12)
_cell_angle_gamma                94.2080(12)
_cell_formula_units_Z            4
_cell_length_a                   10.6191(4)
_cell_length_b                   19.6384(7)
_cell_length_c                   21.9416(8)
_cell_measurement_reflns_used    0
_cell_measurement_temperature    120
_cell_measurement_theta_max      0
_cell_measurement_theta_min      0
_cell_volume                     4331.9(3)
_computing_cell_refinement
; 
 Denzo/Scalepack (Otwinowski & Minor, 1996) 
;
_computing_data_collection
; 
 COLLECT (Nonius BV, 1997) 
;
_computing_data_reduction
; 
 Denzo/Scalepack (Otwinowski & Minor, 1996) 
;
_computing_molecular_graphics
; 
 CAMERON (Watkin et al 1996) 
;
_computing_publication_material
; 
 CRYSTALS (Watkin et al 2001) 
;
_computing_structure_refinement
; 
 CRYSTALS (Watkin et al 2001) 
;
_computing_structure_solution
; 
 SHELXS 86 (Sheldrick, 1986) 
;
_diffrn_ambient_temperature      120
_diffrn_measured_fraction_theta_max 0.961
_diffrn_measurement_device_type
; 
Enraf Nonius Kappa CCD 
;
_diffrn_measurement_method       '\f & \w scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.00
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_k_max       24
_diffrn_reflns_limit_k_min       -25
_diffrn_reflns_limit_l_max       28
_diffrn_reflns_limit_l_min       0
_diffrn_reflns_number            40178
_diffrn_reflns_theta_max         27.49
_diffrn_reflns_theta_min         4.01
_diffrn_standards_decay_%        0.00
_diffrn_standards_interval_count 0
_diffrn_standards_interval_time  0
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    1.007
_exptl_absorpt_correction_T_max  1.00
_exptl_absorpt_correction_T_min  1.00
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
; 
 SORTAV (Blessing) 
;
_exptl_crystal_colour            ' blue green'
_exptl_crystal_density_diffrn    1.734
_exptl_crystal_density_meas      1.734
_exptl_crystal_description       ' needle '
_exptl_crystal_F_000             2244.595
_exptl_crystal_size_max          0.38
_exptl_crystal_size_mid          0.22
_exptl_crystal_size_min          0.09
_refine_diff_density_max         3.80
_refine_diff_density_min         -1.95
_refine_ls_extinction_method     None
_refine_ls_goodness_of_fit_ref   1.174
_refine_ls_hydrogen_treatment    noref
_refine_ls_matrix_type           full
_refine_ls_number_parameters     1234
_refine_ls_number_reflns         7876
_refine_ls_R_factor_gt           0.0719
_refine_ls_shift/su_max          16.147795
_refine_ls_structure_factor_coef F
_refine_ls_weighting_details
;
 Method= Tukey and Prince 
 W = [weight] * [1-(deltaF/6*sigmaF)^2]^2 
 
 3.83 -4.20 1.90 
;
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_ref         0.0490
_reflns_limit_h_max              13
_reflns_limit_h_min              -13
_reflns_limit_k_max              24
_reflns_limit_k_min              -25
_reflns_limit_l_max              28
_reflns_limit_l_min              0
_reflns_number_gt                7876
_reflns_number_total             19121
_reflns_threshold_expression     I>3.00\s(I)
_cod_data_source_file            ic060197hsi20060303_111650.cif
_cod_data_source_block           CRYSTALS_cif
_cod_original_formula_sum        'C70 H42 Cu3.50 F42 N5 O18'
_cod_database_code               4350254