Ring-Shaped Re(I) Multinuclear Complexes with Unique Photofunctional Properties
Tatsuki Morimoto; Chiaki Nishiura; Marina Tanaka; Jana Rohacova; Yuki Nakagawa; Yusuke Funada; Kazuhide Koike; Youhei Yamamoto; Sayaka Shishido; Tatsuhiro Kojima; Takuro Saeki; Tomoji Ozeki; Osamu Ishitani; Journal of the American Chemical Society 135 (2013) 13266–13269; doi:10.1021/ja406144h

data_4120768
_publ_section_title
;
 Ring-Shaped Re(I) Multinuclear Complexes with Unique Photofunctional
 Properties
;
_journal_name_full               'Journal of the American Chemical Society'
_journal_page_first              13266
_journal_page_last               13269
_journal_paper_doi               10.1021/ja406144h
_journal_volume                  135
_journal_year                    2013
_chemical_formula_sum            'C164 H146 F24 N14 O8 P12 Re4'
_chemical_formula_weight         4013.39
_chemical_name_systematic
;
 ?
;
_space_group_IT_number           219
_symmetry_cell_setting           cubic
_symmetry_space_group_name_Hall  'F -4a 2 3'
_symmetry_space_group_name_H-M   'F -4 3 c'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                90.00
_cell_angle_beta                 90.00
_cell_angle_gamma                90.00
_cell_formula_units_Z            24
_cell_length_a                   46.6523(1)
_cell_length_b                   46.6523(1)
_cell_length_c                   46.6523(1)
_cell_measurement_temperature    123(2)
_cell_volume                     101535.8(4)
_computing_cell_refinement       'HKL2000 (Otwinowski & Minor, 1997)'
_computing_data_collection       'Crystal Clear (MSC, 2001)'
_computing_data_reduction        'HKL2000 (Otwinowski & Minor, 1997)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 2008)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      123(2)
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measurement_device_type  'Rigaku Mercury CCD'
_diffrn_measurement_method       'oscillation method, \w scans'
_diffrn_radiation_monochromator  'Si 111'
_diffrn_radiation_source         'KEK PF-AR NW2A beamline'
_diffrn_radiation_type           synchrotron
_diffrn_radiation_wavelength     0.6890
_diffrn_reflns_av_R_equivalents  0.0450
_diffrn_reflns_av_sigmaI/netI    0.0161
_diffrn_reflns_limit_h_max       68
_diffrn_reflns_limit_h_min       -67
_diffrn_reflns_limit_k_max       68
_diffrn_reflns_limit_k_min       -66
_diffrn_reflns_limit_l_max       68
_diffrn_reflns_limit_l_min       -68
_diffrn_reflns_number            336694
_diffrn_reflns_theta_full        30.43
_diffrn_reflns_theta_max         30.43
_diffrn_reflns_theta_min         2.07
_exptl_absorpt_coefficient_mu    2.817
_exptl_absorpt_correction_type   none
_exptl_crystal_density_diffrn    1.575
_exptl_crystal_F_000             47712
_exptl_crystal_size_max          0.18
_exptl_crystal_size_mid          0.18
_exptl_crystal_size_min          0.12
_refine_diff_density_max         1.677
_refine_diff_density_min         -1.119
_refine_diff_density_rms         0.089
_refine_ls_abs_structure_details 'Flack H D (1983), Acta Cryst. A39, 876-881'
_refine_ls_abs_structure_Flack   -0.005(3)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.071
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     527
_refine_ls_number_reflns         14096
_refine_ls_number_restraints     53
_refine_ls_restrained_S_all      1.093
_refine_ls_R_factor_all          0.0207
_refine_ls_R_factor_gt           0.0197
_refine_ls_shift/su_max          0.005
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0372P)^2^+228.1264P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0566
_refine_ls_wR_factor_ref         0.0574
_reflns_number_gt                13743
_reflns_number_total             14096
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ja406144h_si_003_3.cif
_cod_data_source_block           R4e
_cod_database_code               4120768