Intercluster Exchange Pathways in Polymer-Chain Molecular Magnets Cu(hfac)2LR Unveiled by Electron Paramagnetic Resonance
Matvey V. Fedin; Sergey L. Veber; Ksenia Yu. Maryunina; Galina V. Romanenko; Elizaveta A. Suturina; Nina P. Gritsan; Renad Z. Sagdeev; Victor I. Ovcharenko; Elena G. Bagryanskaya; Journal of the American Chemical Society 132 (2010) 13886–13891; doi:10.1021/ja105862w

data_4103161
_publ_section_title
;
 Intercluster Exchange Pathways in Polymer-Chain Molecular Magnets
 Cu(hfac)2LR Unveiled by Electron Paramagnetic Resonance
;
_journal_name_full               'Journal of the American Chemical Society'
_journal_page_first              13886
_journal_page_last               13891
_journal_paper_doi               10.1021/ja105862w
_journal_volume                  132
_journal_year                    2010
_chemical_formula_sum            'C28 H30 Cu F12 N4 O6'
_chemical_formula_weight         810.10
_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                99.469(3)
_cell_angle_beta                 103.364(2)
_cell_angle_gamma                105.094(2)
_cell_formula_units_Z            2
_cell_length_a                   10.0757(18)
_cell_length_b                   13.044(2)
_cell_length_c                   13.736(3)
_cell_measurement_reflns_used    5559
_cell_measurement_temperature    60(2)
_cell_measurement_theta_max      26.45
_cell_measurement_theta_min      2.30
_cell_volume                     1646.6(5)
_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      60(2)
_diffrn_measured_fraction_theta_full 0.979
_diffrn_measured_fraction_theta_max 0.979
_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  0.0326
_diffrn_reflns_av_sigmaI/netI    0.0550
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_l_max       17
_diffrn_reflns_limit_l_min       -16
_diffrn_reflns_number            12426
_diffrn_reflns_theta_full        26.50
_diffrn_reflns_theta_max         26.50
_diffrn_reflns_theta_min         2.00
_exptl_absorpt_coefficient_mu    0.779
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            dark
_exptl_crystal_density_diffrn    1.634
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       bulk
_exptl_crystal_F_000             822
_exptl_crystal_size_max          0.28
_exptl_crystal_size_mid          0.16
_exptl_crystal_size_min          0.08
_refine_diff_density_max         0.848
_refine_diff_density_min         -0.579
_refine_diff_density_rms         0.076
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.057
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     499
_refine_ls_number_reflns         6688
_refine_ls_number_restraints     7
_refine_ls_restrained_S_all      1.056
_refine_ls_R_factor_all          0.0508
_refine_ls_R_factor_gt           0.0422
_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^)+(0.0470P)^2^+0.7335P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1020
_refine_ls_wR_factor_ref         0.1061
_reflns_number_gt                5726
_reflns_number_total             6688
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ja105862w_si_004.cif
_cod_data_source_block           611fs
_cod_original_cell_volume        1646.5(5)
_cod_database_code               4103161