New copper(II)-radical one dimensional chain: Synthesis, crystal structure, EPR, magnetic properties and DFT calculations
Souza, Denise A.; Florencio, Antonio S.; Soriano, Stéphane; Calvo, Rafael; Sartoris, Rosana P.; Walkimar de M. Carneiro, José; Sangregorio, Claudio; Novak, Miguel A.; Vaz, Maria G. F.; Dalton Transactions  (2009) 6816–6824; doi:10.1039/b902967b

data_7001899
_publ_section_title
;
 New copper(II)-radical one dimensional chain: Synthesis, crystal
 structure, EPR, magnetic properties and DFT calculations
;
_journal_issue                   34
_journal_name_full               'Dalton Transactions'
_journal_page_first              6816
_journal_page_last               6824
_journal_paper_doi               10.1039/b902967b
_journal_year                    2009
_chemical_formula_moiety         'C32 H28 Cu F6 N3 O6'
_chemical_formula_sum            'C32 H28 Cu F6 N3 O6'
_chemical_formula_weight         728.11
_chemical_name_common
;bis-4-pyridil-nitronylnitroxide-bis-2-phenyl-
trifluoroacetylacetonate-copper
;
_chemical_name_systematic
bis-4-pyridil-nitronylnitroxide-bis-2-phenyl-trifluoroacetylacetonate-copper
_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
_audit_update_record
;
2007-08-17 # Formatted by publCIF
;
_cell_angle_alpha                75.84(3)
_cell_angle_beta                 85.05(3)
_cell_angle_gamma                85.44(3)
_cell_formula_units_Z            2
_cell_length_a                   10.367(2)
_cell_length_b                   11.273(2)
_cell_length_c                   14.707(3)
_cell_measurement_reflns_used    7888
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      26.37
_cell_measurement_theta_min      5.15
_cell_volume                     1657.3(6)
_computing_cell_refinement       'DIRAX (Duisenberg, 1992)'
_computing_data_collection       'COLLECT (Enraf-Nonius, 1997-2000.)'
_computing_data_reduction        'EVALCCD (Duisenberg, 2003)'
_computing_molecular_graphics    'XP (ShelxTL), Mercury (CCD)'
_computing_publication_material  PublCIF
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full 0.977
_diffrn_measured_fraction_theta_max 0.977
_diffrn_measurement_device_type  'Bruker-Nonius Kappa-CCD'
_diffrn_measurement_method       ' \f-\w scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0536
_diffrn_reflns_av_sigmaI/netI    0.0684
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_l_max       18
_diffrn_reflns_limit_l_min       -18
_diffrn_reflns_number            16653
_diffrn_reflns_theta_full        26.37
_diffrn_reflns_theta_max         26.37
_diffrn_reflns_theta_min         5.15
_exptl_absorpt_coefficient_mu    0.740
_exptl_absorpt_correction_T_max  0.9231
_exptl_absorpt_correction_T_min  0.8972
_exptl_absorpt_correction_type   empirical
_exptl_crystal_colour            black
_exptl_crystal_density_diffrn    1.459
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             744
_exptl_crystal_size_max          0.15
_exptl_crystal_size_mid          0.14
_exptl_crystal_size_min          0.11
_refine_diff_density_max         0.390
_refine_diff_density_min         -0.411
_refine_diff_density_rms         0.055
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.020
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     464
_refine_ls_number_reflns         6622
_refine_ls_number_restraints     5
_refine_ls_restrained_S_all      1.023
_refine_ls_R_factor_all          0.1138
_refine_ls_R_factor_gt           0.0548
_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^)+(0.0625P)^2^+1.0231P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1224
_refine_ls_wR_factor_ref         0.1502
_reflns_number_gt                3873
_reflns_number_total             6622
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            b902967b.txt
_cod_data_source_block           cur
_cod_original_sg_symbol_H-M      P-1
_cod_database_code               7001899