High-Field EPR Reveals the Strongly Temperature-Dependent Exchange Interaction in "Breathing" Crystals Cu(hfac)2LR
Sergey L. Veber; Matvey V. Fedin; Alexey I. Potapov; Ksenia Yu. Maryunina; Galina V. Romanenko; Renad Z. Sagdeev; Victor I. Ovcharenko; Daniella Goldfarb; Elena G. Bagryanskaya; Journal of the American Chemical Society 130 (2008) 2444–2445; doi:10.1021/ja710773u

data_4107472
_publ_section_title
;
 High-Field EPR Reveals the Strongly Temperature-Dependent Exchange
 Interaction in "Breathing" Crystals Cu(hfac)2LR
;
_journal_name_full               'Journal of the American Chemical Society'
_journal_page_first              2444
_journal_page_last               2445
_journal_paper_doi               10.1021/ja710773u
_journal_volume                  130
_journal_year                    2008
_chemical_formula_sum            'C28 H34 Cu F12 N4 O6'
_chemical_formula_weight         814.13
_chemical_name_systematic
; 
 ? 
;
_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                98.366(4)
_cell_angle_beta                 96.956(4)
_cell_angle_gamma                112.218(4)
_cell_formula_units_Z            2
_cell_length_a                   11.328(3)
_cell_length_b                   13.420(3)
_cell_length_c                   13.550(3)
_cell_measurement_reflns_used    2070
_cell_measurement_temperature    298(2)
_cell_measurement_theta_max      19.01
_cell_measurement_theta_min      2.27
_cell_volume                     1851.4(8)
_computing_cell_refinement       'Bruker SMART'
_computing_data_collection       'Bruker SMART'
_computing_data_reduction        'Bruker SAINT'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      298(2)
_diffrn_measured_fraction_theta_full 0.994
_diffrn_measured_fraction_theta_max 0.994
_diffrn_measurement_device_type  'CCD area detector'
_diffrn_measurement_method       'phi and omega 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  0.0622
_diffrn_reflns_av_sigmaI/netI    0.0863
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_l_max       15
_diffrn_reflns_limit_l_min       -15
_diffrn_reflns_number            14243
_diffrn_reflns_theta_full        23.30
_diffrn_reflns_theta_max         23.30
_diffrn_reflns_theta_min         2.01
_exptl_absorpt_coefficient_mu    0.693
_exptl_absorpt_correction_type   none
_exptl_crystal_density_diffrn    1.460
_exptl_crystal_density_meas      0
_exptl_crystal_F_000             830
_refine_diff_density_max         0.458
_refine_diff_density_min         -0.315
_refine_diff_density_rms         0.054
_refine_ls_extinction_coef       0.0000(8)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc^2^\l^3^/sin(2\q)]^-1/4^
_refine_ls_extinction_method     SHELXL
_refine_ls_goodness_of_fit_ref   0.945
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     583
_refine_ls_number_reflns         5324
_refine_ls_number_restraints     4
_refine_ls_restrained_S_all      0.946
_refine_ls_R_factor_all          0.1014
_refine_ls_R_factor_gt           0.0565
_refine_ls_shift/su_max          2.035
_refine_ls_shift/su_mean         0.011
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.1004P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1468
_refine_ls_wR_factor_ref         0.1772
_reflns_number_gt                3249
_reflns_number_total             5324
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ja710773u-file001_5.cif
_cod_data_source_block           zzs
_cod_original_cell_volume        1851.6(8)
_cod_database_code               4107472