Systematic Synthesis, Isolation, and Photophysical Properties of Linear-Shaped Re(I) Oligomers and Polymers with 2-20 Units
Youhei Yamamoto; Shuhei Sawa; Yusuke Funada; Tatsuki Morimoto; Magnus Falkenström; Hiroshi Miyasaka; Sayaka Shishido; Tomoji Ozeki; Kazuhide Koike; Osamu Ishitani; Journal of the American Chemical Society 130 (2008) 14659–14674; doi:10.1021/ja8044579

data_4108577
_publ_section_title
;
 Systematic Synthesis, Isolation, and Photophysical Properties of
 Linear-Shaped Re(I) Oligomers and Polymers with 2-20 Units
;
_journal_name_full               'Journal of the American Chemical Society'
_journal_page_first              14659
_journal_page_last               14674
_journal_paper_doi               10.1021/ja8044579
_journal_volume                  130
_journal_year                    2008
_chemical_formula_sum            'C118 H50 F72 N12 O6 P16 Re3'
_chemical_formula_weight         4153.82
_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                86.85
_cell_angle_beta                 79.2970(10)
_cell_angle_gamma                82.7140(10)
_cell_formula_units_Z            2
_cell_length_a                   14.485(2)
_cell_length_b                   16.5421(2)
_cell_length_c                   22.1601(4)
_cell_measurement_temperature    293(2)
_cell_volume                     5172.6(7)
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full 0.996
_diffrn_measured_fraction_theta_max 0.970
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0506
_diffrn_reflns_av_sigmaI/netI    0.0838
_diffrn_reflns_limit_h_max       19
_diffrn_reflns_limit_h_min       -19
_diffrn_reflns_limit_k_max       22
_diffrn_reflns_limit_k_min       -19
_diffrn_reflns_limit_l_max       30
_diffrn_reflns_limit_l_min       -23
_diffrn_reflns_number            50024
_diffrn_reflns_theta_full        25.25
_diffrn_reflns_theta_max         29.34
_diffrn_reflns_theta_min         1.79
_exptl_absorpt_coefficient_mu    3.959
_exptl_crystal_density_diffrn    2.667
_exptl_crystal_F_000             4006
_refine_diff_density_max         2.170
_refine_diff_density_min         -1.840
_refine_diff_density_rms         0.121
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.891
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     1264
_refine_ls_number_reflns         27558
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      0.891
_refine_ls_R_factor_all          0.0663
_refine_ls_R_factor_gt           0.0438
_refine_ls_shift/su_max          0.104
_refine_ls_shift/su_mean         0.003
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0377P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1010
_refine_ls_wR_factor_ref         0.1067
_reflns_number_gt                17869
_reflns_number_total             27558
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ja8044579_si_004.cif
_cod_data_source_block           shelxl
_cod_original_cell_volume        5172.8(7)
_cod_database_code               4108577