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_4120767
_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            'C123.03 H114.05 Cl3 N6 O20 P6 Re3'
_chemical_formula_weight         2847.40
_chemical_name_systematic
;
 ?
;
_space_group_IT_number           2
_symmetry_cell_setting           triclinic
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                88.5430(8)
_cell_angle_beta                 83.7684(8)
_cell_angle_gamma                83.3082(9)
_cell_formula_units_Z            2
_cell_length_a                   13.7098(3)
_cell_length_b                   18.9544(5)
_cell_length_c                   23.9076(7)
_cell_measurement_temperature    123(2)
_cell_volume                     6133.4(3)
_computing_cell_refinement       'HKL2000 (Otwinowski & Minor, 1997)'
_computing_data_collection       'CrystalClear (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 0.996
_diffrn_measured_fraction_theta_max 0.967
_diffrn_measurement_device_type  'Rigaku MERCURY CCD'
_diffrn_measurement_method       'oscillation, \w scan'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'Rigaku UltraX18 rotating anode'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0683
_diffrn_reflns_av_sigmaI/netI    0.1360
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       -18
_diffrn_reflns_limit_k_max       25
_diffrn_reflns_limit_k_min       -18
_diffrn_reflns_limit_l_max       29
_diffrn_reflns_limit_l_min       -32
_diffrn_reflns_number            57233
_diffrn_reflns_theta_full        25.25
_diffrn_reflns_theta_max         29.18
_diffrn_reflns_theta_min         1.75
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    3.165
_exptl_absorpt_correction_T_max  0.8497
_exptl_absorpt_correction_T_min  0.8058
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'PLATON MULABS (Spek, 2001)'
_exptl_crystal_density_diffrn    1.542
_exptl_crystal_F_000             2840
_exptl_crystal_size_max          0.08
_exptl_crystal_size_mid          0.06
_exptl_crystal_size_min          0.04
_refine_diff_density_max         2.403
_refine_diff_density_min         -1.531
_refine_diff_density_rms         0.176
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.879
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     1507
_refine_ls_number_reflns         32074
_refine_ls_number_restraints     110
_refine_ls_restrained_S_all      0.891
_refine_ls_R_factor_all          0.0863
_refine_ls_R_factor_gt           0.0510
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0489P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1298
_refine_ls_wR_factor_ref         0.1410
_reflns_number_gt                17905
_reflns_number_total             32074
_reflns_threshold_expression     >2\s(I)
_cod_data_source_file            ja406144h_si_003_2.cif
_cod_data_source_block           R3pr
_cod_database_code               4120767