Synthesis, Characterization, Crystal Structure, and Electrochemical, Photophysical, and Protein-Binding Properties of Luminescent Rhenium(I) Diimine Indole Complexes
Kenneth Kam-Wing Lo; Keith Hing-Kit Tsang; Wai-Ki Hui; Nianyong Zhu; Inorganic Chemistry 44 (2005) 6100–6110; doi:10.1021/ic050531u

data_4309427
_publ_section_title
;
Synthesis, Characterization, Crystal Structure, and Electrochemical,
Photophysical, and Protein-Binding Properties of Luminescent Rhenium(I)
Diimine Indole Complexes
;
_journal_name_full               'Inorganic Chemistry'
_journal_page_first              6100
_journal_page_last               6110
_journal_paper_doi               10.1021/ic050531u
_journal_volume                  44
_journal_year                    2005
_chemical_formula_moiety         'C34 H27 F3 N5 O7 Re S'
_chemical_formula_sum            'C34 H27 F3 N5 O7 Re S'
_chemical_formula_weight         892.87
_chemical_name_systematic
;
  ?
;
_space_group_IT_number           61
_symmetry_cell_setting           orthorhombic
_symmetry_space_group_name_Hall  '-P 2ac 2ab'
_symmetry_space_group_name_H-M   'P b c a'
_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            8
_cell_length_a                   19.487(4)
_cell_length_b                   13.489(3)
_cell_length_c                   25.289(5)
_cell_measurement_reflns_used    0
_cell_measurement_temperature    253(2)
_cell_measurement_theta_max      0
_cell_measurement_theta_min      0
_cell_volume                     6647(2)
_computing_cell_refinement       Scalepack
_computing_data_collection       Marcontrol
_computing_data_reduction        Denzo
_computing_molecular_graphics    'Ortep-3 for Windows (Farrugia, 1997)'
_computing_publication_material  'WinGX publication routines (Farrugia, 1999)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1997)'
_diffrn_ambient_temperature      253(2)
_diffrn_measured_fraction_theta_full 0.927
_diffrn_measured_fraction_theta_max 0.927
_diffrn_measurement_device_type  'marresearch IPDS mar300'
_diffrn_measurement_method       Oscillation
_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  0.0433
_diffrn_reflns_av_sigmaI/netI    0.0552
_diffrn_reflns_limit_h_max       21
_diffrn_reflns_limit_h_min       -23
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_l_max       30
_diffrn_reflns_limit_l_min       -30
_diffrn_reflns_number            27138
_diffrn_reflns_theta_full        25.54
_diffrn_reflns_theta_max         25.54
_diffrn_reflns_theta_min         2.00
_exptl_absorpt_coefficient_mu    3.793
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.784
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prism
_exptl_crystal_F_000             3520
_exptl_crystal_size_max          0.4
_exptl_crystal_size_mid          0.2
_exptl_crystal_size_min          0.1
_refine_diff_density_max         1.221
_refine_diff_density_min         -1.650
_refine_diff_density_rms         0.151
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.028
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     424
_refine_ls_number_reflns         5763
_refine_ls_number_restraints     68
_refine_ls_restrained_S_all      1.112
_refine_ls_R_factor_all          0.0597
_refine_ls_R_factor_gt           0.0433
_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^)+(0.0723P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1176
_refine_ls_wR_factor_ref         0.1229
_reflns_number_gt                4165
_reflns_number_total             5763
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ic050531usi20050714_093351.cif
_cod_data_source_block           mar1298a
_cod_database_code               4309427