Relationship between the Thermally Induced Reorientations of Aromatic Solvate Molecules in Cu(hfac)2- Nitroxide Breathing Crystals and the Character of the Magnetic Anomaly
Galina V. Romanenko; Ksenia Yu. Maryunina; Artem S. Bogomyakov; Renad Z. Sagdeev; Victor I. Ovcharenko; Inorganic Chemistry 50 (2011) 6597–6609; doi:10.1021/ic200444e

data_4325658
_publ_section_title
;
 Relationship between the Thermally Induced Reorientations of Aromatic
 Solvate Molecules in Cu(hfac)2- Nitroxide Breathing Crystals and the
 Character of the Magnetic Anomaly
;
_journal_name_full               'Inorganic Chemistry'
_journal_page_first              6597
_journal_page_last               6609
_journal_paper_doi               10.1021/ic200444e
_journal_volume                  50
_journal_year                    2011
_chemical_formula_sum            'C28.5 H31 Cu F12 N4 O6'
_chemical_formula_weight         817.11
_chemical_name_systematic
; 
 ? 
;
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_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
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_cell_angle_beta                 104.885(2)
_cell_angle_gamma                103.411(2)
_cell_formula_units_Z            2
_cell_length_a                   10.3823(4)
_cell_length_b                   13.0953(4)
_cell_length_c                   13.6544(5)
_cell_measurement_reflns_used    9986
_cell_measurement_temperature    142(2)
_cell_measurement_theta_max      28.34
_cell_measurement_theta_min      2.28
_cell_volume                     1698.35(11)
_computing_cell_refinement       'Bruker SAINT'
_computing_data_collection       'Bruker APEX2'
_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      142(2)
_diffrn_measured_fraction_theta_full 0.986
_diffrn_measured_fraction_theta_max 0.986
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       '\f and \w scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
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_diffrn_reflns_av_sigmaI/netI    0.0388
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_k_min       -17
_diffrn_reflns_limit_l_max       18
_diffrn_reflns_limit_l_min       -18
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_diffrn_reflns_theta_full        28.52
_diffrn_reflns_theta_max         28.52
_diffrn_reflns_theta_min         1.64
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_exptl_absorpt_coefficient_mu    0.756
_exptl_absorpt_correction_T_max  0.4562
_exptl_absorpt_correction_T_min  0.3802
_exptl_absorpt_correction_type   multi-scan
_exptl_crystal_colour            dark
_exptl_crystal_density_diffrn    1.598
_exptl_crystal_description       bulk
_exptl_crystal_F_000             830
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_exptl_crystal_size_mid          0.38
_exptl_crystal_size_min          1.25
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_refine_diff_density_min         -0.548
_refine_diff_density_rms         0.054
_refine_ls_extinction_method     none
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_refine_ls_matrix_type           full
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_refine_ls_number_reflns         8503
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_refine_ls_restrained_S_all      1.050
_refine_ls_R_factor_all          0.0518
_refine_ls_R_factor_gt           0.0354
_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^)+(0.0605P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
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_refine_ls_wR_factor_ref         0.1062
_reflns_number_gt                6333
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_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ic200444e_si_002_63.cif
_cod_data_source_block           123krez142
_cod_original_cell_volume        1698.35(10)
_cod_original_formula_sum        'C28.50 H31 Cu F12 N4 O6'
_cod_database_code               4325658