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_4331729
_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            'C79 H58 B Cu F20 N3 O P2'
_chemical_formula_weight         1581.57
_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             2009-08-24T15:09:36-00:00
_audit_creation_method           'WinGX routine CIF_UPDATE'
_cell_angle_alpha                78.530(10)
_cell_angle_beta                 84.282(12)
_cell_angle_gamma                67.436(9)
_cell_formula_units_Z            2
_cell_length_a                   12.822(3)
_cell_length_b                   15.851(4)
_cell_length_c                   19.419(5)
_cell_measurement_reflns_used    6851
_cell_measurement_temperature    113(2)
_cell_measurement_theta_max      27.4797
_cell_measurement_theta_min      3.0986
_cell_volume                     3570.7(16)
_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(2)
_diffrn_detector_area_resol_mean 28.5714
_diffrn_measured_fraction_theta_full 0.958
_diffrn_measured_fraction_theta_max 0.958
_diffrn_measurement_device
;
        Saturn724 (4x4 bin mode)
;
_diffrn_measurement_method       dtprofit.ref
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.7107
_diffrn_reflns_av_R_equivalents  0.0541
_diffrn_reflns_limit_h_max       16
_diffrn_reflns_limit_h_min       -16
_diffrn_reflns_limit_k_max       20
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_l_max       25
_diffrn_reflns_limit_l_min       -25
_diffrn_reflns_number            28309
_diffrn_reflns_theta_full        27.46
_diffrn_reflns_theta_max         27.46
_diffrn_reflns_theta_min         3.1
_exptl_absorpt_coefficient_mu    0.452
_exptl_absorpt_correction_T_max  0.9739
_exptl_absorpt_correction_T_min  0.933
_exptl_absorpt_correction_type   multi-scan
_exptl_crystal_colour            Yellow
_exptl_crystal_density_diffrn    1.471
_exptl_crystal_description       Block
_exptl_crystal_F_000             1610
_exptl_crystal_size_max          0.2
_exptl_crystal_size_mid          0.05
_exptl_crystal_size_min          0.05
_refine_diff_density_max         0.937
_refine_diff_density_min         -0.811
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.101
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     964
_refine_ls_number_reflns         15651
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.101
_refine_ls_R_factor_gt           0.09
_refine_ls_shift/su_max          0.012
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0537P)^2^+8.3914P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_ref         0.2046
_reflns_number_gt                10189
_reflns_number_total             15651
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ic302141z_si_002_2.cif
_cod_data_source_block           1B(C6F5)4
_cod_original_cell_volume        3570.5(15)
_cod_database_code               4331729