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_4331731
_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            'C37.5 H36.5 B Cu F4 N3 O0.5 P2'
_chemical_formula_weight         749.49
_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             2008-10-30T11:11:27-00:00
_audit_creation_method           'WinGX routine CIF_UPDATE'
_cell_angle_alpha                99.093(5)
_cell_angle_beta                 95.012(2)
_cell_angle_gamma                107.070(7)
_cell_formula_units_Z            4
_cell_length_a                   12.179(5)
_cell_length_b                   15.881(6)
_cell_length_c                   19.374(7)
_cell_measurement_reflns_used    7566
_cell_measurement_temperature    93(2)
_cell_measurement_theta_max      27.4835
_cell_measurement_theta_min      3.0554
_cell_volume                     3501(2)
_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      93
_diffrn_detector_area_resol_mean 28.5714
_diffrn_measured_fraction_theta_full 0.961
_diffrn_measured_fraction_theta_max 0.961
_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  0.0619
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_k_max       20
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_l_max       25
_diffrn_reflns_limit_l_min       -24
_diffrn_reflns_number            28206
_diffrn_reflns_theta_full        27.48
_diffrn_reflns_theta_max         27.48
_diffrn_reflns_theta_min         3.06
_exptl_absorpt_coefficient_mu    0.77
_exptl_absorpt_correction_T_max  0.9451
_exptl_absorpt_correction_T_min  0.8725
_exptl_absorpt_correction_type   multi-scan
_exptl_crystal_colour            Yellow
_exptl_crystal_density_diffrn    1.422
_exptl_crystal_description       Block
_exptl_crystal_F_000             1546
_exptl_crystal_size_max          0.2
_exptl_crystal_size_mid          0.13
_exptl_crystal_size_min          0.07
_refine_diff_density_max         0.604
_refine_diff_density_min         -0.804
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.149
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     951
_refine_ls_number_reflns         15429
_refine_ls_number_restraints     48
_refine_ls_restrained_S_all      1.148
_refine_ls_R_factor_gt           0.0988
_refine_ls_shift/su_max          0.001
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0768P)^2^+1.8488P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_ref         0.2381
_reflns_number_gt                9726
_reflns_number_total             15429
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ic302141z_si_002_3.cif
_cod_data_source_block           2BF4
_cod_original_cell_volume        3502(2)
_cod_original_formula_sum        'C37.50 H36.50 B Cu F4 N3 O0.50 P2'
_cod_database_code               4331731