Tale of a Twist: Magnetic and Optical Switching in Copper(II) Semiquinone Complexes
Pratik Verma; John Weir; Liviu Mirica; T. Daniel P. Stack; Inorganic Chemistry 50 (2011) 9816–9825; doi:10.1021/ic200958g

data_4326487
_publ_section_title
;
 Tale of a Twist: Magnetic and Optical Switching in Copper(II) Semiquinone
 Complexes
;
_journal_name_full               'Inorganic Chemistry'
_journal_page_first              9816
_journal_page_last               9825
_journal_paper_doi               10.1021/ic200958g
_journal_volume                  50
_journal_year                    2011
_chemical_formula_moiety         'C24 H44 Cu N2 O2, C4 H8 O, F6 Sb'
_chemical_formula_sum            'C28 H52 Cu F6 N2 O3 Sb'
_chemical_formula_weight         764.01
_chemical_name_common            07211a
_chemical_name_systematic
; 
 (N,N'-di-t-butyl-1,2-diaminoethane)-(3,5-di-t-butyl-1,2-semiquinonato)
-copper(II) hexafluoroantimonate
;
_space_group_IT_number           33
_symmetry_cell_setting           orthorhombic
_symmetry_space_group_name_Hall  'P 2c -2n'
_symmetry_space_group_name_H-M   'P n a 21'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                90.00
_cell_angle_beta                 90.00
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   23.949(2)
_cell_length_b                   10.2290(10)
_cell_length_c                   14.3115(14)
_cell_measurement_reflns_used    2758
_cell_measurement_temperature    173(2)
_cell_measurement_theta_max      27.43
_cell_measurement_theta_min      2.62
_cell_volume                     3505.9(6)
_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  'Bruker SHELXTL'
_computing_structure_solution    'Bruker SHELXTL'
_diffrn_ambient_temperature      173(2)
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 1.000
_diffrn_measurement_device_type  'CCD area detector'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0323
_diffrn_reflns_av_sigmaI/netI    0.0268
_diffrn_reflns_limit_h_max       30
_diffrn_reflns_limit_h_min       0
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_k_min       0
_diffrn_reflns_limit_l_max       18
_diffrn_reflns_limit_l_min       -18
_diffrn_reflns_number            41444
_diffrn_reflns_theta_full        27.50
_diffrn_reflns_theta_max         27.50
_diffrn_reflns_theta_min         1.70
_exptl_absorpt_coefficient_mu    1.438
_exptl_absorpt_correction_T_max  0.5971
_exptl_absorpt_correction_T_min  0.5639
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'SADABS (Sheldrick, 2004)'
_exptl_crystal_colour            Blue
_exptl_crystal_density_diffrn    1.447
_exptl_crystal_description       Block
_exptl_crystal_F_000             1568
_exptl_crystal_size_max          0.45
_exptl_crystal_size_mid          0.40
_exptl_crystal_size_min          0.40
_refine_diff_density_max         0.504
_refine_diff_density_min         -0.604
_refine_diff_density_rms         0.053
_refine_ls_abs_structure_details 'Flack H D (1983), Acta Cryst. A39, 876-881'
_refine_ls_abs_structure_Flack   0.020(11)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.040
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     384
_refine_ls_number_reflns         8014
_refine_ls_number_restraints     36
_refine_ls_restrained_S_all      1.043
_refine_ls_R_factor_all          0.0321
_refine_ls_R_factor_gt           0.0273
_refine_ls_shift/su_max          0.003
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0345P)^2^+0.7937P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0636
_refine_ls_wR_factor_ref         0.0653
_reflns_number_gt                7262
_reflns_number_total             8014
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ic200958g_si_003.cif
_cod_data_source_block           07211a
_cod_original_cell_volume        3506.0(6)
_cod_database_code               4326487