A Single Molecular System Gating Electron Transfer by Ring Inversion of a Methylpyridylpyrimidine Ligand on Copper
Kuniharu Nomoto; Shoko Kume; Hiroshi Nishihara; Journal of the American Chemical Society 131 (2009) 3830–3831; doi:10.1021/ja8097564

data_4104074
_publ_section_title
;
 A Single Molecular System Gating Electron Transfer by Ring Inversion of a
 Methylpyridylpyrimidine Ligand on Copper
;
_journal_name_full               'Journal of the American Chemical Society'
_journal_page_first              3830
_journal_page_last               3831
_journal_paper_doi               10.1021/ja8097564
_journal_volume                  131
_journal_year                    2009
_chemical_formula_moiety         'C50 H33 Cu N5, B F4'
_chemical_formula_sum            'C50 H33 B Cu F4 N5'
_chemical_formula_weight         854.16
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_Int_Tables_number      14
_symmetry_space_group_name_Hall  '-P 2yn'
_symmetry_space_group_name_H-M   'P 1 21/n 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_date             2008-10-30T18:35:57-00:00
_audit_creation_method           'WinGX routine CIF_UPDATE'
_cell_angle_alpha                90
_cell_angle_beta                 102.170(6)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   11.564(4)
_cell_length_b                   23.307(8)
_cell_length_c                   14.844(6)
_cell_measurement_reflns_used    8879
_cell_measurement_temperature    113(2)
_cell_measurement_theta_max      27.4651
_cell_measurement_theta_min      3.0560
_cell_volume                     3911(2)
_computing_cell_refinement       'CrystalClear (Rigaku/MSC Inc., 2006)'
_computing_data_collection       'CrystalClear (Rigaku/MSC Inc., 2006)'
_computing_data_reduction        'WinGX (L. J. Farrruiga, 1999)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    SIR92
_diffrn_ambient_temperature      113(2)
_diffrn_detector_area_resol_mean 7.31
_diffrn_measured_fraction_theta_full 0.992
_diffrn_measured_fraction_theta_max 0.992
_diffrn_measurement_device_type  'Rigaku Saturn'
_diffrn_measurement_method       \w
_diffrn_orient_matrix_type       d*Trek
_diffrn_orient_matrix_UB_11      -0.0433
_diffrn_orient_matrix_UB_12      -0.0251
_diffrn_orient_matrix_UB_13      0.0729
_diffrn_orient_matrix_UB_21      -0.0006
_diffrn_orient_matrix_UB_22      0.0407
_diffrn_orient_matrix_UB_23      0.0136
_diffrn_orient_matrix_UB_31      -0.0658
_diffrn_orient_matrix_UB_32      0.0056
_diffrn_orient_matrix_UB_33      -0.0195
_diffrn_radiation_monochromator  Graphite
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0401
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_k_max       29
_diffrn_reflns_limit_k_min       -30
_diffrn_reflns_limit_l_max       18
_diffrn_reflns_limit_l_min       -19
_diffrn_reflns_number            30201
_diffrn_reflns_reduction_process 'Lp corrections applied'
_diffrn_reflns_theta_full        27.48
_diffrn_reflns_theta_max         27.48
_diffrn_reflns_theta_min         3.06
_exptl_absorpt_coefficient_mu    0.622
_exptl_absorpt_correction_T_max  0.9679
_exptl_absorpt_correction_T_min  0.8180
_exptl_absorpt_correction_type   numerical
_exptl_absorpt_process_details
;
HIGASHI, T. (1999). Numabs - Numerical Absorption Correction, 
                             Rigaku Corporation, Tokyo, Japan.
;
_exptl_crystal_colour            Orange
_exptl_crystal_density_diffrn    1.451
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       Platelet
_exptl_crystal_F_000             1752
_exptl_crystal_size_max          0.38
_exptl_crystal_size_mid          0.26
_exptl_crystal_size_min          0.05
_refine_diff_density_max         0.756
_refine_diff_density_min         -1.031
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.140
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     578
_refine_ls_number_reflns         8879
_refine_ls_number_restraints     23
_refine_ls_restrained_S_all      1.141
_refine_ls_R_factor_all          0.1095
_refine_ls_R_factor_gt           0.0940
_refine_ls_shift/su_max          0
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.1241P)^2^+3.4656P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2512
_refine_ls_wR_factor_ref         0.2656
_reflns_number_gt                7239
_reflns_number_total             8879
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ja8097564_si_002.cif
_cod_data_source_block           auto
_cod_original_cell_volume        3911(3)
_cod_database_code               4104074