A New Class of Isocyanide-Containing Rhenium(I) Bipyridyl Luminophore with Readily Tunable and Highly Environmentally Sensitive Excited-State Properties
Chi-On Ng; Larry Tso-Lun Lo; Siu-Mui Ng; Chi-Chiu Ko; Nianyong Zhu; Inorganic Chemistry 47 (2008) 7447–7449; doi:10.1021/ic800906x

data_4305976
_publ_section_title
;
A New Class of Isocyanide-Containing Rhenium(I) Bipyridyl Luminophore with
Readily Tunable and Highly Environmentally Sensitive Excited-State
Properties
;
_journal_name_full               'Inorganic Chemistry'
_journal_page_first              7447
_journal_page_last               7449
_journal_paper_doi               10.1021/ic800906x
_journal_volume                  47
_journal_year                    2008
_chemical_formula_moiety         'C50 H54 F6 N6 O P Re'
_chemical_formula_sum            'C50 H54 F6 N6 O P Re'
_chemical_formula_weight         1086.16
_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                83.00(2)
_cell_angle_beta                 72.52(2)
_cell_angle_gamma                68.00(2)
_cell_formula_units_Z            2
_cell_length_a                   12.515(2)
_cell_length_b                   14.369(2)
_cell_length_c                   16.693(3)
_cell_measurement_reflns_used    0
_cell_measurement_temperature    301(2)
_cell_measurement_theta_max      0
_cell_measurement_theta_min      0
_cell_volume                     2654.6(9)
_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
_diffrn_ambient_temperature      301(2)
_diffrn_measured_fraction_theta_full 0.978
_diffrn_measured_fraction_theta_max 0.978
_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  0.0209
_diffrn_reflns_av_sigmaI/netI    0.0370
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_k_min       -17
_diffrn_reflns_limit_l_max       17
_diffrn_reflns_limit_l_min       -20
_diffrn_reflns_number            15754
_diffrn_reflns_theta_full        25.68
_diffrn_reflns_theta_max         25.68
_diffrn_reflns_theta_min         1.83
_exptl_absorpt_coefficient_mu    2.379
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            black
_exptl_crystal_density_diffrn    1.359
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prism
_exptl_crystal_F_000             1096
_exptl_crystal_size_max          0.4
_exptl_crystal_size_mid          0.2
_exptl_crystal_size_min          0.15
_refine_diff_density_max         1.938
_refine_diff_density_min         -0.722
_refine_diff_density_rms         0.099
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.007
_refine_ls_hydrogen_treatment    ride-on
_refine_ls_matrix_type           full
_refine_ls_number_parameters     517
_refine_ls_number_reflns         9873
_refine_ls_number_restraints     3
_refine_ls_restrained_S_all      1.007
_refine_ls_R_factor_all          0.0563
_refine_ls_R_factor_gt           0.0447
_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^)+(0.0936P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1231
_refine_ls_wR_factor_ref         0.1303
_reflns_number_gt                8122
_reflns_number_total             9873
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ic800906x-file005.cif
_cod_data_source_block           wt1587
_cod_original_cell_volume        2654.6(7)
_cod_database_code               4305976