Solvated-Ion-Pairing-Sensitive Molecular Bistability Based on Copper(I)-Coordinated Pyrimidine Ring Rotation
Michihiro Nishikawa; Kuniharu Nomoto; Shoko Kume; Hiroshi Nishihara; Inorganic Chemistry 52 (2013) 369–380; doi:10.1021/ic302141z

data_4331727
_publ_contact_author_address
'7-3-1, Hongo, Bunkyo-ku, Tokyo, 113-0033, Japan'
_publ_contact_author_email       nisihara@chem.s.u-tokyo.ac.jp
_publ_contact_author_fax         81-3-5841-4489
_publ_contact_author_name        'Hiroshi Nishihara'
_publ_contact_author_phone       81-3-5841-4348
_publ_section_title
;
 Solvated-Ion-Pairing-Sensitive Molecular Bistability Based on
 Copper(I)-Coordinated Pyrimidine Ring Rotation
;
_journal_name_full               'Inorganic Chemistry'
_journal_page_first              369
_journal_page_last               380
_journal_paper_doi               10.1021/ic302141z
_journal_volume                  52
_journal_year                    2013
_chemical_formula_sum            'C61 H35 B Cu F20 N3 P2'
_chemical_formula_weight         1326.21
_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'
_audit_creation_date             2009-05-14T15:24:52-00:00
_audit_creation_method           'WinGX routine CIF_UPDATE'
_cell_angle_alpha                90
_cell_angle_beta                 105.400(2)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   9.2522(12)
_cell_length_b                   35.880(5)
_cell_length_c                   16.941(2)
_cell_measurement_reflns_used    14872
_cell_measurement_temperature    113(2)
_cell_measurement_theta_max      27.4831
_cell_measurement_theta_min      3.0203
_cell_volume                     5422.0(12)
_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 0.987
_diffrn_measured_fraction_theta_max 0.987
_diffrn_measurement_device
;
        Saturn724 (2x2 bin mode)
;
_diffrn_measurement_method       dtprofit.ref
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.7107
_diffrn_reflns_av_R_equivalents  0.0431
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_k_max       46
_diffrn_reflns_limit_k_min       -46
_diffrn_reflns_limit_l_max       16
_diffrn_reflns_limit_l_min       -21
_diffrn_reflns_number            42927
_diffrn_reflns_theta_full        27.49
_diffrn_reflns_theta_max         27.49
_diffrn_reflns_theta_min         3.02
_exptl_absorpt_coefficient_mu    0.577
_exptl_absorpt_correction_T_max  0.9662
_exptl_absorpt_correction_T_min  0.9425
_exptl_absorpt_correction_type   multi-scan
_exptl_crystal_colour            Yellow
_exptl_crystal_density_diffrn    1.625
_exptl_crystal_description       Block
_exptl_crystal_F_000             2664
_exptl_crystal_size_max          0.15
_exptl_crystal_size_mid          0.14
_exptl_crystal_size_min          0.08
_refine_diff_density_max         0.556
_refine_diff_density_min         -0.691
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.173
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     793
_refine_ls_number_reflns         12256
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.173
_refine_ls_R_factor_gt           0.0642
_refine_ls_shift/su_max          0.001
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0440P)^2^+5.7167P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_ref         0.1402
_reflns_number_gt                10860
_reflns_number_total             12256
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ic302141z_si_002_1.cif
_cod_data_source_block           2B(C6F5)4
_cod_original_cell_volume        5422.1(13)
_cod_database_code               4331727