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_4325596
_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            'C27 H28 Cu F12 N4 O6'
_chemical_formula_weight         796.07
_chemical_name_systematic
; 
 ? 
;
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_symmetry_space_group_name_Hall  '-P 1'
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_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
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_cell_angle_beta                 102.480(2)
_cell_angle_gamma                102.098(2)
_cell_formula_units_Z            2
_cell_length_a                   9.6163(4)
_cell_length_b                   12.9234(5)
_cell_length_c                   14.1191(6)
_cell_measurement_reflns_used    9154
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      28.27
_cell_measurement_theta_min      2.36
_cell_volume                     1628.31(12)
_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      100(2)
_diffrn_measured_fraction_theta_full 0.959
_diffrn_measured_fraction_theta_max 0.959
_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
_diffrn_reflns_av_R_equivalents  0.0684
_diffrn_reflns_av_sigmaI/netI    0.0736
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_k_max       17
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_diffrn_reflns_limit_l_min       -18
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_diffrn_reflns_theta_max         28.54
_diffrn_reflns_theta_min         1.66
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    0.786
_exptl_absorpt_correction_T_max  0.4314
_exptl_absorpt_correction_T_min  0.3594
_exptl_absorpt_correction_type   multi-scan
_exptl_crystal_colour            dark
_exptl_crystal_density_diffrn    1.624
_exptl_crystal_description       bulk
_exptl_crystal_F_000             806
_exptl_crystal_size_max          0.28
_exptl_crystal_size_mid          0.24
_exptl_crystal_size_min          0.12
_refine_diff_density_max         0.611
_refine_diff_density_min         -0.758
_refine_diff_density_rms         0.074
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.954
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     508
_refine_ls_number_reflns         7935
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      0.954
_refine_ls_R_factor_all          0.0704
_refine_ls_R_factor_gt           0.0427
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0498P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0944
_refine_ls_wR_factor_ref         0.1018
_reflns_number_gt                5271
_reflns_number_total             7935
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ic200444e_si_002_01.cif
_cod_data_source_block           phh100
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