Temperature-dependent zero-field splitting in a copper(II) dimer studied by EPR.
Fedin, Matvey V.; Zhilina, Ekaterina F.; Chizhov, Dmitrii L.; Apolonskaya, Inna A.; Aleksandrov, Grigory G.; Kiskin, Mikhail A.; Sidorov, Aleksei A.; Bogomyakov, Artem S.; Romanenko, Galina V.; Eremenko, Igor L.; Novotortsev, Vladimir M.; Charushin, Valery N.; Dalton transactions (Cambridge, England : 2003) 42 (2013) 4513–4521; doi:10.1039/c2dt32697c

data_7022461
_publ_section_title
;
 Temperature-dependent zero-field splitting in a copper(II) dimer studied
 by EPR.
;
_journal_issue                   13
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              4513
_journal_page_last               4521
_journal_paper_doi               10.1039/c2dt32697c
_journal_volume                  42
_journal_year                    2013
_chemical_formula_sum            'C33 H18 Cu2 F12 N12'
_chemical_formula_weight         937.67
_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                76.435(3)
_cell_angle_beta                 73.076(3)
_cell_angle_gamma                87.607(3)
_cell_formula_units_Z            2
_cell_length_a                   9.1229(4)
_cell_length_b                   13.8932(6)
_cell_length_c                   14.3935(7)
_cell_measurement_reflns_used    3531
_cell_measurement_temperature    103(2)
_cell_measurement_theta_max      22.57
_cell_measurement_theta_min      2.38
_cell_volume                     1695.94(14)
_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      103(2)
_diffrn_measured_fraction_theta_full 0.993
_diffrn_measured_fraction_theta_max 0.993
_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  0.0770
_diffrn_reflns_av_sigmaI/netI    0.1253
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_h_min       -10
_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            21154
_diffrn_reflns_theta_full        25.25
_diffrn_reflns_theta_max         25.25
_diffrn_reflns_theta_min         1.51
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    1.368
_exptl_absorpt_correction_T_max  0.4061
_exptl_absorpt_correction_T_min  0.3511
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   SADABS
_exptl_crystal_colour            green
_exptl_crystal_density_diffrn    1.836
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       box
_exptl_crystal_F_000             932
_exptl_crystal_size_max          0.18
_exptl_crystal_size_mid          0.14
_exptl_crystal_size_min          0.03
_refine_diff_density_max         0.847
_refine_diff_density_min         -0.601
_refine_diff_density_rms         0.116
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.924
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     588
_refine_ls_number_reflns         6094
_refine_ls_number_restraints     138
_refine_ls_restrained_S_all      0.938
_refine_ls_R_factor_all          0.0953
_refine_ls_R_factor_gt           0.0503
_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^)+(0.0486P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1052
_refine_ls_wR_factor_ref         0.1170
_reflns_number_gt                3631
_reflns_number_total             6094
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            c2dt32697c.txt
_cod_data_source_block           zzzbs
_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 2.4.2 from 2011-04-26.

Automatic conversion script
Id: cif_fix_values 1891 2012-01-12 08:04:46Z andrius 
;
_cod_original_cell_volume        1695.94(13)
_cod_original_sg_symbol_H-M      P-1
_cod_database_code               7022461