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_4120769
_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
'C240 H216 N12 O12 P12 Re6 6+, (F6 P -)6, 16.504(C2 H3 N)'
_chemical_formula_sum            'C273.01 H265.51 F36 N28.5 O12 P18 Re6'
_chemical_formula_weight         6496.46
_chemical_name_systematic
;
 ?
;
_space_group_IT_number           12
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-C 2y'
_symmetry_space_group_name_H-M   'C 1 2/m 1'
_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                 131.866(1)
_cell_angle_gamma                90.00
_cell_formula_units_Z            2
_cell_length_a                   31.2399(5)
_cell_length_b                   30.3656(6)
_cell_length_c                   21.5745(5)
_cell_measurement_reflns_used    29327
_cell_measurement_temperature    123(2)
_cell_measurement_theta_max      29.16
_cell_measurement_theta_min      1.85
_cell_volume                     15241.2(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 0.993
_diffrn_measured_fraction_theta_max 0.965
_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  0.0625
_diffrn_reflns_av_sigmaI/netI    0.0930
_diffrn_reflns_limit_h_max       42
_diffrn_reflns_limit_h_min       -40
_diffrn_reflns_limit_k_max       41
_diffrn_reflns_limit_k_min       -35
_diffrn_reflns_limit_l_max       29
_diffrn_reflns_limit_l_min       -29
_diffrn_reflns_number            43629
_diffrn_reflns_theta_full        25.25
_diffrn_reflns_theta_max         29.16
_diffrn_reflns_theta_min         1.85
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    2.547
_exptl_absorpt_correction_T_max  0.5082
_exptl_absorpt_correction_T_min  0.4308
_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    1.416
_exptl_crystal_description       prism
_exptl_crystal_F_000             6486
_exptl_crystal_size_max          0.30
_exptl_crystal_size_mid          0.20
_exptl_crystal_size_min          0.20
_refine_diff_density_max         3.797
_refine_diff_density_min         -2.009
_refine_diff_density_rms         0.179
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.968
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     923
_refine_ls_number_reflns         20220
_refine_ls_number_restraints     67
_refine_ls_restrained_S_all      0.970
_refine_ls_R_factor_all          0.0839
_refine_ls_R_factor_gt           0.0563
_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^)+(0.0777P)^2^] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1534
_refine_ls_wR_factor_ref         0.1607
_reflns_number_gt                12501
_reflns_number_total             20220
_reflns_threshold_expression     >2\s(I)
_cod_data_source_file            ja406144h_si_003_4.cif
_cod_data_source_block           R6b
_cod_original_cell_volume        15241.2(5)
_cod_original_formula_sum        'C273.01 H265.51 F36 N28.50 O12 P18 Re6'
_cod_database_code               4120769