Structural Modification on Copper(I)-pyridylpyrimidine Complexes for Modulation of Rotational Dynamics, Redox Properties, and Phototriggered Isomerization
Michihiro Nishikawa; Yusuke Takara; Yohei Hattori; Kuniharu Nomoto; Tetsuro Kusamoto; Shoko Kume; Hiroshi Nishihara; Inorganic Chemistry 52 (2013) 8962–8970; doi:10.1021/ic4011295

data_4335612
_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
;
 Structural Modification on Copper(I)-pyridylpyrimidine Complexes for
 Modulation of Rotational Dynamics, Redox Properties, and Phototriggered
 Isomerization
;
_journal_name_full               'Inorganic Chemistry'
_journal_page_first              8962
_journal_page_last               8970
_journal_paper_doi               10.1021/ic4011295
_journal_volume                  52
_journal_year                    2013
_chemical_formula_sum            'C41 H39 B Cl2 Cu F4 N5'
_chemical_formula_weight         823.02
_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             2012-12-25T13:41:55-00:00
_audit_creation_method           'WinGX routine CIF_UPDATE'
_cell_angle_alpha                59.712(9)
_cell_angle_beta                 65.777(9)
_cell_angle_gamma                79.910(12)
_cell_formula_units_Z            2
_cell_length_a                   12.697(3)
_cell_length_b                   14.305(3)
_cell_length_c                   14.914(3)
_cell_measurement_reflns_used    5164
_cell_measurement_temperature    113(2)
_cell_measurement_theta_max      27.4758
_cell_measurement_theta_min      3.2743
_cell_volume                     2131.4(8)
_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 0.952
_diffrn_measured_fraction_theta_max 0.952
_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  0.0302
_diffrn_reflns_limit_h_max       16
_diffrn_reflns_limit_h_min       -16
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_k_min       -18
_diffrn_reflns_limit_l_max       19
_diffrn_reflns_limit_l_min       -13
_diffrn_reflns_number            16555
_diffrn_reflns_theta_full        27.48
_diffrn_reflns_theta_max         27.48
_diffrn_reflns_theta_min         3.27
_exptl_absorpt_coefficient_mu    0.689
_exptl_absorpt_correction_T_max  0.9708
_exptl_absorpt_correction_T_min  0.8712
_exptl_absorpt_correction_type   multi-scan
_exptl_crystal_colour            Red
_exptl_crystal_density_diffrn    1.282
_exptl_crystal_description       Block
_exptl_crystal_F_000             848
_exptl_crystal_size_max          0.5
_exptl_crystal_size_mid          0.5
_exptl_crystal_size_min          0.1
_refine_diff_density_max         1.663
_refine_diff_density_min         -1.154
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.189
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     564
_refine_ls_number_reflns         9301
_refine_ls_number_restraints     86
_refine_ls_restrained_S_all      1.196
_refine_ls_R_factor_gt           0.1001
_refine_ls_shift/su_max          0.009
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.2000P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_ref         0.3197
_reflns_number_gt                6572
_reflns_number_total             9301
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ic4011295_si_002.cif
_cod_data_source_block           auto
_cod_original_cell_volume        2131.6(8)
_cod_database_code               4335612