Preparation and Magnetic Properties of Metal-Complexes from N-t-Butyl-N-oxidanyl-2-amino-(nitronyl nitroxide).
Furui, Takanori; Suzuki, Shuichi; Kozaki, Masatoshi; Shiomi, Daisuke; Sato, Kazunobu; Takui, Takeji; Okada, Keiji; Tretyakov, Evgeny V.; Tolstikov, Svyatoslav E.; Romanenko, Galina V.; Ovcharenko, Victor I.; Inorganic chemistry 53 (2014) 802–809; doi:10.1021/ic4020898

data_4337084
_publ_section_title
;
 Preparation and Magnetic Properties of Metal-Complexes from
 N-t-Butyl-N-oxidanyl-2-amino-(nitronyl nitroxide).
;
_journal_issue                   2
_journal_name_full               'Inorganic chemistry'
_journal_page_first              802
_journal_page_last               809
_journal_paper_doi               10.1021/ic4020898
_journal_volume                  53
_journal_year                    2014
_chemical_formula_sum            'C21 H23 Cu1.5 F12 N3 O6'
_chemical_formula_weight         736.73
_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_date             2010-09-20
_audit_creation_method           SHELXL-97
_cell_angle_alpha                76.799(6)
_cell_angle_beta                 88.361(6)
_cell_angle_gamma                73.751(5)
_cell_formula_units_Z            2
_cell_length_a                   10.5121(8)
_cell_length_b                   11.1887(9)
_cell_length_c                   13.1320(11)
_cell_measurement_reflns_used    4190
_cell_measurement_temperature    240(2)
_cell_measurement_theta_max      22.51
_cell_measurement_theta_min      2.22
_cell_volume                     1442.6(2)
_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      240(2)
_diffrn_measured_fraction_theta_full 0.973
_diffrn_measured_fraction_theta_max 0.973
_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  0.0853
_diffrn_reflns_av_sigmaI/netI    0.1219
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_l_max       17
_diffrn_reflns_limit_l_min       -17
_diffrn_reflns_number            23480
_diffrn_reflns_theta_full        28.17
_diffrn_reflns_theta_max         28.17
_diffrn_reflns_theta_min         1.59
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    1.234
_exptl_absorpt_correction_T_max  0.9757
_exptl_absorpt_correction_T_min  0.7905
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   sadabs
_exptl_crystal_colour            black
_exptl_crystal_density_diffrn    1.696
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       plate
_exptl_crystal_F_000             739
_exptl_crystal_size_max          0.20
_exptl_crystal_size_mid          0.08
_exptl_crystal_size_min          0.02
_refine_diff_density_max         0.411
_refine_diff_density_min         -0.489
_refine_diff_density_rms         0.071
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.763
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     475
_refine_ls_number_reflns         6894
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      0.763
_refine_ls_R_factor_all          0.1081
_refine_ls_R_factor_gt           0.0438
_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^)+(0.0398P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0785
_refine_ls_wR_factor_ref         0.0934
_reflns_number_gt                3260
_reflns_number_total             6894
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ic4020898_si_003.cif
_cod_data_source_block           Cu2(hfac)2-32-Cu(hfac)2
_cod_depositor_comments
;
The following automatic conversions were performed:

'_symmetry_cell_setting' value 'Triclinic' changed to 'triclinic'
according to
/usr/data/users/saulius/automatic-downloads/current/ACS/lib/dictionaries/cif_core.dic
dictionary named 'cif_core.dic' version 2.4.2 from 2011-04-26.

Automatic conversion script
Id: cif_fix_values 2281 2013-09-26 08:29:07Z andrius 
;
_cod_original_sg_symbol_H-M      P-1
_cod_original_formula_sum        'C21 H23 Cu1.50 F12 N3 O6'
_cod_database_code               4337084