High-Field EPR and Magnetic Susceptibility Studies on Binuclear and Tetranuclear Copper Trifluoroacetate Complexes. X-ray Structure Determination of Three Tetranuclear Quinoline Adducts of Copper(II) Trifluoroacetate
Andrew Ozarowski; Iwona B. Szymańska; Tadeusz Muzioł; Julia Jezierska; Journal of the American Chemical Society 131 (2009) 10279–10292; doi:10.1021/ja902695y

data_4104719
_publ_section_title
;
 High-Field EPR and Magnetic Susceptibility Studies on Binuclear and
 Tetranuclear Copper Trifluoroacetate Complexes. X-ray Structure
 Determination of Three Tetranuclear Quinoline Adducts of Copper(II)
 Trifluoroacetate
;
_journal_name_full               'Journal of the American Chemical Society'
_journal_page_first              10279
_journal_page_last               10292
_journal_paper_doi               10.1021/ja902695y
_journal_volume                  131
_journal_year                    2009
_chemical_formula_sum            'C52.8 H32.8 Cu4 F18 N4 O13'
_chemical_formula_weight         1527.4
_chemical_name_systematic
; 
 ? 
;
_space_group_IT_number           13
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2yc'
_symmetry_space_group_name_H-M   'P 1 2/c 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                90.00
_cell_angle_beta                 97.41(3)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   21.933(4)
_cell_length_b                   11.176(2)
_cell_length_c                   23.927(5)
_cell_measurement_temperature    293(2)
_cell_volume                     5816(2)
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.998
_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  0.0704
_diffrn_reflns_av_sigmaI/netI    0.0536
_diffrn_reflns_limit_h_max       21
_diffrn_reflns_limit_h_min       -21
_diffrn_reflns_limit_k_max       11
_diffrn_reflns_limit_k_min       -8
_diffrn_reflns_limit_l_max       23
_diffrn_reflns_limit_l_min       -23
_diffrn_reflns_number            23482
_diffrn_reflns_theta_full        20.81
_diffrn_reflns_theta_max         20.81
_diffrn_reflns_theta_min         2.37
_exptl_absorpt_coefficient_mu    1.564
_exptl_absorpt_correction_T_max  0.8904
_exptl_absorpt_correction_T_min  0.4997
_exptl_crystal_density_diffrn    1.703
_exptl_crystal_F_000             2960
_exptl_crystal_size_max          0.51
_exptl_crystal_size_mid          0.22
_exptl_crystal_size_min          0.08
_refine_diff_density_max         0.656
_refine_diff_density_min         -0.921
_refine_diff_density_rms         0.092
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.114
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     957
_refine_ls_number_reflns         6077
_refine_ls_number_restraints     322
_refine_ls_restrained_S_all      1.139
_refine_ls_R_factor_all          0.1085
_refine_ls_R_factor_gt           0.0845
_refine_ls_shift/su_max          0.715
_refine_ls_shift/su_mean         0.037
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.1025P)^2^+28.0654P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2032
_refine_ls_wR_factor_ref         0.2240
_reflns_number_gt                4466
_reflns_number_total             6077
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ja902695y_si_004.cif
_cod_data_source_block           4sap2c
_cod_database_code               4104719