Excited-State Dynamics of fac-[ReI(L)(CO)3(phen)]+ and fac-[ReI(L)(CO)3(5-NO2-phen)]+ (L = Imidazole, 4-Ethylpyridine; Phen = 1,10-Phenanthroline) Complexes
Michael Busby; Anders Gabrielsson; Pavel Matousek; Michael Towrie; Angel J. Di Bilio; Harry B. Gray; Antonín Vlček; Inorganic Chemistry 43 (2004) 4994–5002; doi:10.1021/ic035471b

data_4311394
_publ_section_title
;
 Excited-State Dynamics of fac-[ReI(L)(CO)3(phen)]+ and
 fac-[ReI(L)(CO)3(5-NO2-phen)]+ (L = Imidazole, 4-Ethylpyridine; Phen =
 1,10-Phenanthroline) Complexes
;
_journal_name_full               'Inorganic Chemistry'
_journal_page_first              4994
_journal_page_last               5002
_journal_paper_doi               10.1021/ic035471b
_journal_volume                  43
_journal_year                    2004
_chemical_formula_sum            'C22 H16 F6 N4 O5 P Re'
_chemical_formula_weight         747.56
_chemical_name_systematic
;
 ?
;
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2ybc'
_symmetry_space_group_name_H-M   'P 1 21/c 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                 109.43(8)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   17.139(8)
_cell_length_b                   11.904(6)
_cell_length_c                   12.566(6)
_cell_measurement_temperature    160(2)
_cell_volume                     2418(2)
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_diffrn_ambient_temperature      160(2)
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.998
_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  0.0118
_diffrn_reflns_av_sigmaI/netI    0.0702
_diffrn_reflns_limit_h_max       19
_diffrn_reflns_limit_h_min       -20
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_k_min       0
_diffrn_reflns_limit_l_max       14
_diffrn_reflns_limit_l_min       0
_diffrn_reflns_number            4576
_diffrn_reflns_theta_full        24.98
_diffrn_reflns_theta_max         24.98
_diffrn_reflns_theta_min         2.12
_exptl_absorpt_coefficient_mu    5.182
_exptl_absorpt_correction_T_max  0.4238
_exptl_absorpt_correction_T_min  0.2310
_exptl_crystal_density_diffrn    2.054
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             1440
_exptl_crystal_size_max          0.40
_exptl_crystal_size_mid          0.30
_exptl_crystal_size_min          0.20
_refine_diff_density_max         1.590
_refine_diff_density_min         -0.869
_refine_diff_density_rms         0.154
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.790
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     353
_refine_ls_number_reflns         4229
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      0.790
_refine_ls_R_factor_all          0.0738
_refine_ls_R_factor_gt           0.0323
_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^)+(0.0812P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0807
_refine_ls_wR_factor_ref         0.0976
_reflns_number_gt                3020
_reflns_number_total             4229
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ic035471brom20031220_024018.cif
_cod_data_source_block           renophet
_cod_database_code               4311394