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_4326486
_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'
_chemical_formula_sum            'C24 H44 Cu N2 O2'
_chemical_formula_weight         456.15
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2ybc'
_symmetry_space_group_name_H-M   'P 1 21/c 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                90.000(1)
_cell_angle_beta                 102.785(1)
_cell_angle_gamma                90.000(1)
_cell_formula_units_Z            4
_cell_length_a                   13.038(1)
_cell_length_b                   9.469(1)
_cell_length_c                   20.583(1)
_cell_measurement_reflns_used    5233
_cell_measurement_temperature    118(2)
_cell_measurement_theta_max      24.72
_cell_measurement_theta_min      2.03
_cell_volume                     2478.1(3)
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      118(2)
_diffrn_measured_fraction_theta_full 0.971
_diffrn_measured_fraction_theta_max 0.971
_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  0.0646
_diffrn_reflns_av_sigmaI/netI    0.0636
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_k_max       11
_diffrn_reflns_limit_k_min       -10
_diffrn_reflns_limit_l_max       20
_diffrn_reflns_limit_l_min       -23
_diffrn_reflns_number            10753
_diffrn_reflns_theta_full        24.72
_diffrn_reflns_theta_max         24.72
_diffrn_reflns_theta_min         2.03
_exptl_absorpt_coefficient_mu    0.902
_exptl_absorpt_correction_T_max  0.98
_exptl_absorpt_correction_T_min  0.88
_exptl_absorpt_correction_type   empirical
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.223
_exptl_crystal_description       rhombic
_exptl_crystal_F_000             988
_exptl_crystal_size_max          0.21
_exptl_crystal_size_mid          0.10
_exptl_crystal_size_min          0.10
_refine_diff_density_max         0.686
_refine_diff_density_min         -0.814
_refine_diff_density_rms         0.079
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.946
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     282
_refine_ls_number_reflns         4100
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      0.946
_refine_ls_R_factor_all          0.0596
_refine_ls_R_factor_gt           0.0401
_refine_ls_shift/su_max          0.015
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0603P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0967
_refine_ls_wR_factor_ref         0.1024
_reflns_number_gt                3000
_reflns_number_total             4100
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ic200958g_si_002.cif
_cod_data_source_block           shelxl
_cod_original_cell_volume        2478.0(3)
_cod_original_sg_symbol_H-M      'P 21/c'
_cod_database_code               4326486