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_4103160
_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 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                99.515(2)
_cell_angle_beta                 95.225(2)
_cell_angle_gamma                114.016(2)
_cell_formula_units_Z            2
_cell_length_a                   10.8114(17)
_cell_length_b                   13.260(2)
_cell_length_c                   13.415(2)
_cell_measurement_reflns_used    7497
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      23.44
_cell_measurement_theta_min      2.57
_cell_volume                     1705.5(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      100(2)
_diffrn_measured_fraction_theta_full 0.991
_diffrn_measured_fraction_theta_max 0.991
_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  0.0300
_diffrn_reflns_av_sigmaI/netI    0.0365
_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       14
_diffrn_reflns_limit_l_min       -14
_diffrn_reflns_number            13202
_diffrn_reflns_theta_full        23.35
_diffrn_reflns_theta_max         23.35
_diffrn_reflns_theta_min         2.05
_exptl_absorpt_coefficient_mu    0.752
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            dark_blue
_exptl_crystal_density_diffrn    1.585
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       bulk
_exptl_crystal_F_000             830
_exptl_crystal_size_max          0.26
_exptl_crystal_size_mid          0.18
_exptl_crystal_size_min          0.14
_refine_diff_density_max         1.086
_refine_diff_density_min         -0.630
_refine_diff_density_rms         0.062
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.034
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     553
_refine_ls_number_reflns         4915
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.034
_refine_ls_R_factor_all          0.0412
_refine_ls_R_factor_gt           0.0378
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0477P)^2^+2.3521P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0987
_refine_ls_wR_factor_ref         0.1014
_reflns_number_gt                4501
_reflns_number_total             4915
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ja105862w_si_003.cif
_cod_data_source_block           594ds
_cod_original_cell_volume        1705.6(5)
_cod_database_code               4103160