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_4104718
_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            'C52.2 H32.8 Cu4 F18 N4 O13'
_chemical_formula_weight         1520.2
_chemical_name_systematic
; 
 ? 
;
_space_group_IT_number           61
_symmetry_cell_setting           orthorhombic
_symmetry_space_group_name_Hall  '-P 2ac 2ab'
_symmetry_space_group_name_H-M   'P b c a'
_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                 90.00
_cell_angle_gamma                90.00
_cell_formula_units_Z            8
_cell_length_a                   15.278(3)
_cell_length_b                   23.227(5)
_cell_length_c                   34.895(7)
_cell_measurement_temperature    293(2)
_cell_volume                     12383(4)
_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  0.1223
_diffrn_reflns_av_sigmaI/netI    0.0621
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_k_max       18
_diffrn_reflns_limit_k_min       -21
_diffrn_reflns_limit_l_max       31
_diffrn_reflns_limit_l_min       -31
_diffrn_reflns_number            41075
_diffrn_reflns_theta_full        18.85
_diffrn_reflns_theta_max         18.85
_diffrn_reflns_theta_min         2.11
_exptl_absorpt_coefficient_mu    1.471
_exptl_crystal_density_diffrn    1.630
_exptl_crystal_F_000             6043
_refine_diff_density_max         0.485
_refine_diff_density_min         -0.333
_refine_diff_density_rms         0.081
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.266
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     1057
_refine_ls_number_reflns         4861
_refine_ls_number_restraints     339
_refine_ls_restrained_S_all      1.221
_refine_ls_R_factor_all          0.1098
_refine_ls_R_factor_gt           0.1049
_refine_ls_shift/su_max          0.319
_refine_ls_shift/su_mean         0.020
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0940P)^2^+115.1055P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2294
_refine_ls_wR_factor_ref         0.2330
_reflns_number_gt                4686
_reflns_number_total             4861
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ja902695y_si_003.cif
_cod_data_source_block           12apbca
_cod_original_formula_sum        'C52.20 H32.80 Cu4 F18 N4 O13'
_cod_database_code               4104718