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_4120766
_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_moiety
'C80 H72 N4 O4 P4 Re2 2+, (F6 P -)2, 2(C2 H3 N)'
_chemical_formula_sum            'C84 H78 F12 N6 O4 P6 Re2'
_chemical_formula_weight         2021.74
_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                100.234(1)
_cell_angle_beta                 93.668(1)
_cell_angle_gamma                112.633(1)
_cell_formula_units_Z            1
_cell_length_a                   11.0295(2)
_cell_length_b                   12.7894(2)
_cell_length_c                   16.0576(3)
_cell_measurement_reflns_used    6434
_cell_measurement_temperature    123(2)
_cell_measurement_theta_max      29.40
_cell_measurement_theta_min      1.95
_cell_volume                     2035.44(6)
_computing_cell_refinement       HKL2000
_computing_data_collection       CrystalClear
_computing_data_reduction        HKL2000
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      123(2)
_diffrn_measured_fraction_theta_full 0.995
_diffrn_measured_fraction_theta_max 0.969
_diffrn_measurement_device_type  'Rigaku Mercury CCD'
_diffrn_measurement_method       'oscillation, \w scans'
_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  0.0529
_diffrn_reflns_av_sigmaI/netI    0.0618
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_l_max       16
_diffrn_reflns_limit_l_min       -22
_diffrn_reflns_number            19512
_diffrn_reflns_theta_full        25.25
_diffrn_reflns_theta_max         29.40
_diffrn_reflns_theta_min         1.95
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    3.171
_exptl_absorpt_correction_T_max  0.6190
_exptl_absorpt_correction_T_min  0.5725
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
[c.f. r.h. blessing, acta cryst. (1995), a51, 33-38]
;
_exptl_crystal_colour            orange
_exptl_crystal_density_diffrn    1.649
_exptl_crystal_description       prism
_exptl_crystal_F_000             1004
_exptl_crystal_size_max          0.20
_exptl_crystal_size_mid          0.20
_exptl_crystal_size_min          0.10
_refine_diff_density_max         2.338
_refine_diff_density_min         -2.432
_refine_diff_density_rms         0.146
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.017
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     514
_refine_ls_number_reflns         10897
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.017
_refine_ls_R_factor_all          0.0400
_refine_ls_R_factor_gt           0.0381
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0524P)^2^] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0956
_refine_ls_wR_factor_ref         0.0969
_reflns_number_gt                10095
_reflns_number_total             10897
_reflns_threshold_expression     >2\s(I)
_cod_data_source_file            ja406144h_si_003_1.cif
_cod_data_source_block           R2b
_cod_database_code               4120766