Electroswitchable Photoluminescence Activity: Synthesis, Spectroscopy, Electrochemistry, Photophysics, and X-ray Crystal and Electronic Structures of [Re(bpy)(CO)3(C\τbCC6H4C\τbC)Fe(C5Me5)(dppe)][PF6]n (n= 0, 1)
Keith Man-Chung Wong; Sally Chan-Fung Lam; Chi-Chiu Ko; Nianyong Zhu; Séverine Roué; Claude Lapinte; Sofiane Fathallah; Karine Costuas; Samia Kahlal; Jean-François Halet; Inorganic Chemistry 42 (2003) 7086–7097; doi:10.1021/ic030226d

data_4312376
_publ_section_title
;
 Electroswitchable Photoluminescence Activity: Synthesis, Spectroscopy,
 Electrochemistry, Photophysics, and X-ray Crystal and Electronic
 Structures of [Re(bpy)(CO)3(C\\tbCC6H4C\\tbC)Fe(C5Me5)(dppe)][PF6]n (n=
 0, 1)
;
_journal_name_full               'Inorganic Chemistry'
_journal_page_first              7086
_journal_page_last               7097
_journal_paper_doi               10.1021/ic030226d
_journal_volume                  42
_journal_year                    2003
_chemical_formula_moiety         'C61 H50 Cl4 Fe N2 O3 P2 Re'
_chemical_formula_sum            'C61 H50 Cl4 Fe N2 O3 P2 Re'
_chemical_formula_weight         1304.82
_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                68.47(2)
_cell_angle_beta                 86.33(2)
_cell_angle_gamma                75.59(2)
_cell_formula_units_Z            2
_cell_length_a                   11.956(2)
_cell_length_b                   15.308(2)
_cell_length_c                   17.385(3)
_cell_measurement_reflns_used    0
_cell_measurement_temperature    301(2)
_cell_measurement_theta_max      0
_cell_measurement_theta_min      0
_cell_volume                     2865.4(9)
_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      301(2)
_diffrn_measured_fraction_theta_full 0.919
_diffrn_measured_fraction_theta_max 0.919
_diffrn_measurement_device_type  'Marresearch imaging plate 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  0.0411
_diffrn_reflns_av_sigmaI/netI    0.0638
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_k_max       18
_diffrn_reflns_limit_k_min       -18
_diffrn_reflns_limit_l_max       21
_diffrn_reflns_limit_l_min       -20
_diffrn_reflns_number            21402
_diffrn_reflns_theta_full        25.58
_diffrn_reflns_theta_max         25.58
_diffrn_reflns_theta_min         1.26
_exptl_absorpt_coefficient_mu    2.652
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            'dark brown'
_exptl_crystal_density_diffrn    1.512
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prism
_exptl_crystal_F_000             1306
_exptl_crystal_size_max          0.4
_exptl_crystal_size_mid          0.25
_exptl_crystal_size_min          0.1
_refine_diff_density_max         1.583
_refine_diff_density_min         -1.328
_refine_diff_density_rms         0.133
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.072
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     649
_refine_ls_number_reflns         9907
_refine_ls_number_restraints     3
_refine_ls_restrained_S_all      1.072
_refine_ls_R_factor_all          0.0590
_refine_ls_R_factor_gt           0.0496
_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^)+(0.0994P)^2^+0.6050P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1431
_refine_ls_wR_factor_ref         0.1543
_reflns_number_gt                8249
_reflns_number_total             9907
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ic030226d.cif
_cod_data_source_block           complex1
_cod_original_cell_volume        2865.5(8)
_cod_database_code               4312376