Dynamic mixing processes in spin triads of “breathing crystals” Cu(hfac)2LR: a multifrequency EPR study at 34, 122 and 244 GHz
Fedin, Matvey V.; Veber, Sergey L.; Romanenko, Galina V.; Ovcharenko, Victor I.; Sagdeev, Renad Z.; Klihm, Gudrun; Reijerse, Edward; Lubitz, Wolfgang; Bagryanskaya, Elena G.; Physical Chemistry Chemical Physics 11 (2009) 6654–6663; doi:10.1039/b906007c

data_7201197
_publ_section_title
;
 Dynamic mixing processes in spin triads of &#x201C;breathing
 crystals&#x201D; Cu(hfac)2LR: a multifrequency EPR study at 34, 122
 and 244 GHz
;
_journal_issue                   31
_journal_name_full               'Physical Chemistry Chemical Physics'
_journal_page_first              6654
_journal_page_last               6663
_journal_paper_doi               10.1039/b906007c
_journal_volume                  11
_journal_year                    2009
_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                99.494(3)
_cell_angle_beta                 103.534(3)
_cell_angle_gamma                104.780(3)
_cell_formula_units_Z            2
_cell_length_a                   10.2433(18)
_cell_length_b                   13.051(2)
_cell_length_c                   13.874(3)
_cell_measurement_reflns_used    5277
_cell_measurement_temperature    180(2)
_cell_measurement_theta_max      26.11
_cell_measurement_theta_min      2.26
_cell_volume                     1693.1(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      180(2)
_diffrn_measured_fraction_theta_full 0.989
_diffrn_measured_fraction_theta_max 0.989
_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  0.0409
_diffrn_reflns_av_sigmaI/netI    0.0555
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_l_max       17
_diffrn_reflns_limit_l_min       -17
_diffrn_reflns_number            16735
_diffrn_reflns_theta_full        26.42
_diffrn_reflns_theta_max         26.42
_diffrn_reflns_theta_min         1.99
_exptl_absorpt_coefficient_mu    0.757
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            black
_exptl_crystal_density_diffrn    1.589
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       bulk
_exptl_crystal_F_000             822
_exptl_crystal_size_max          0.50
_exptl_crystal_size_mid          0.20
_exptl_crystal_size_min          0.20
_refine_diff_density_max         0.718
_refine_diff_density_min         -0.334
_refine_diff_density_rms         0.063
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.084
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     526
_refine_ls_number_reflns         6885
_refine_ls_number_restraints     7
_refine_ls_restrained_S_all      1.084
_refine_ls_R_factor_all          0.0631
_refine_ls_R_factor_gt           0.0495
_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^)+(0.0514P)^2^+0.6938P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1174
_refine_ls_wR_factor_ref         0.1240
_reflns_number_gt                5650
_reflns_number_total             6885
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            B906007C.txt
_cod_data_source_block           oX180
_cod_depositor_comments
;
The following automatic conversions were performed:
'_symmetry_cell_setting' value 'Triclinic' changed to 'triclinic'
according to '/home/saulius/struct/CIF-dictionaries/cif_core.dic'
dictionary named 'cif_core.dic' version 2.4.1 from 2010-06-29.

Automatic conversion script
Id: cif_fix_enum 1527 2010-12-29 10:47:43Z saulius 
;
_cod_original_cell_volume        1693.0(5)
_cod_original_sg_symbol_H-M      P-1
_cod_database_code               7201197