Reversible Copper(II)/(I) Electrochemical Potential Switching Driven by Visible Light-Induced Coordinated Ring Rotation
Michihiro Nishikawa; Kuniharu Nomoto; Shoko Kume; Hiroshi Nishihara; Journal of the American Chemical Society 134 (2012) 10543–10553; doi:10.1021/ja3028873

data_4118123
_publ_section_title
;
 Reversible Copper(II)/(I) Electrochemical Potential Switching Driven by
 Visible Light-Induced Coordinated Ring Rotation
;
_journal_name_full               'Journal of the American Chemical Society'
_journal_page_first              10543
_journal_page_last               10553
_journal_paper_doi               10.1021/ja3028873
_journal_volume                  134
_journal_year                    2012
_chemical_formula_sum            'C90 H94 B2 Cl4 Cu2 F8 N10'
_chemical_formula_weight         1758.27
_space_group_IT_number           2
_symmetry_cell_setting           triclinic
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_audit_creation_date             2010-06-30T19:36:16-00:00
_audit_creation_method           'WinGX routine CIF_UPDATE'
_cell_angle_alpha                87.903(5)
_cell_angle_beta                 76.771(4)
_cell_angle_gamma                70.003(4)
_cell_formula_units_Z            2
_cell_length_a                   14.4589(16)
_cell_length_b                   14.9720(18)
_cell_length_c                   21.711(3)
_cell_measurement_reflns_used    9221
_cell_measurement_temperature    113(2)
_cell_measurement_theta_max      27.4797
_cell_measurement_theta_min      3.0091
_cell_volume                     4294.9(9)
_computing_cell_refinement       'CrystalClear (Rigaku/MSC Inc., 2006)'
_computing_data_collection       'CrystalClear (Rigaku/MSC Inc., 2006)'
_computing_data_reduction        'CrystalClear (Rigaku/MSC Inc., 2006)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution
;
        ????
;
_diffrn_ambient_temperature      113
_diffrn_detector_area_resol_mean 28.5714
_diffrn_measured_fraction_theta_full 0.958
_diffrn_measured_fraction_theta_max 0.958
_diffrn_measurement_device_type  'Rigaku Saturn'
_diffrn_measurement_method       dtprofit.ref
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.7107
_diffrn_reflns_av_R_equivalents  0.0293
_diffrn_reflns_limit_h_max       16
_diffrn_reflns_limit_h_min       -18
_diffrn_reflns_limit_k_max       19
_diffrn_reflns_limit_k_min       -18
_diffrn_reflns_limit_l_max       28
_diffrn_reflns_limit_l_min       -28
_diffrn_reflns_number            34468
_diffrn_reflns_theta_full        27.48
_diffrn_reflns_theta_max         27.48
_diffrn_reflns_theta_min         3.01
_exptl_absorpt_coefficient_mu    0.689
_exptl_absorpt_correction_T_max  0.9525
_exptl_absorpt_correction_T_min  0.8508
_exptl_absorpt_correction_type   numerical
_exptl_crystal_colour            Red
_exptl_crystal_density_diffrn    1.426
_exptl_crystal_description       Block
_exptl_crystal_F_000             1896
_exptl_crystal_size_max          0.29
_exptl_crystal_size_mid          0.17
_exptl_crystal_size_min          0.14
_refine_diff_density_max         1.552
_refine_diff_density_min         -1.272
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.055
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     1103
_refine_ls_number_reflns         18855
_refine_ls_number_restraints     104
_refine_ls_restrained_S_all      1.059
_refine_ls_R_factor_gt           0.0805
_refine_ls_shift/su_max          0.075
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.1220P)^2^+6.2562P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_ref         0.2408
_reflns_number_gt                13276
_reflns_number_total             18855
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ja3028873_si_002.cif
_cod_data_source_block           auto
_cod_database_code               4118123