Electrochemical, Computational, and Photophysical Characterization of New Luminescent Dirhenium-Pyridazine Complexes Containing Bridging OR or SR Anions
Alessio Raimondi; Monica Panigati; Daniela Maggioni; Laura D'Alfonso; Pierluigi Mercandelli; Patrizia Mussini; Giuseppe D'Alfonso; Inorganic Chemistry 51 (2012) 2966–2975; doi:10.1021/ic202284a

data_4328507
_publ_section_title
;
 Electrochemical, Computational, and Photophysical Characterization of New
 Luminescent Dirhenium-Pyridazine Complexes Containing Bridging OR or SR
 Anions
;
_journal_name_full               'Inorganic Chemistry'
_journal_page_first              2966
_journal_page_last               2975
_journal_paper_doi               10.1021/ic202284a
_journal_volume                  51
_journal_year                    2012
_chemical_formula_moiety         'C22 H4 F10 N2 O8 Re2'
_chemical_formula_sum            'C22 H4 F10 N2 O8 Re2'
_chemical_formula_weight         986.67
_chemical_name_systematic
;
hexacarbonylbis(\m-pentafluorophenolato)(\m-pyridazine-\kN1:\kN2)dirhenium
;
_space_group_IT_number           43
_symmetry_cell_setting           orthorhombic
_symmetry_Int_Tables_number      43
_symmetry_space_group_name_Hall  'F 2 -2d'
_symmetry_space_group_name_H-M   'F d d 2'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_formula_units_Z            8
_cell_length_a                   19.395(2)
_cell_length_b                   25.618(2)
_cell_length_c                   10.262(2)
_cell_measurement_reflns_used    5895
_cell_measurement_temperature    150(2)
_cell_measurement_theta_max      26.3
_cell_measurement_theta_min      2.4
_cell_volume                     5098.8(12)
_computing_structure_refinement
;
Sheldrick, G. M. (1997). SHELX97. Universit\"at G\"ottingen, Germany.
;
_computing_structure_solution
;
SIR97: Altomare, A., Burla, M. C., Camalli, M., Cascarano, G. L.,
Giacovazzo, C., Guagliardi, A., Moliterni, A. G. G., Polidori, G. &
Spagna, R. (1999). J. Appl. Crystallogr. 32, 115-119.
;
_diffrn_ambient_temperature      150(2)
_diffrn_measured_fraction_theta_full 0.995
_diffrn_measured_fraction_theta_max 0.995
_diffrn_measurement_details
;
A full sphere of reciprocal space was scanned by 0.5\% \w steps, collecting
2160 frames each at 15 s exposure, keeping the detector at 50 mm from the
sample. Intensity decay was monitored by recollecting the initial 50 frames
at the end of data collection and analysing the duplicate reflections.
;
_diffrn_measurement_device_type  'Brucker APEX II'
_diffrn_measurement_method       '\w scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0606
_diffrn_reflns_av_sigmaI/netI    0.0374
_diffrn_reflns_limit_h_max       27
_diffrn_reflns_limit_h_min       -27
_diffrn_reflns_limit_k_max       35
_diffrn_reflns_limit_k_min       -35
_diffrn_reflns_limit_l_max       14
_diffrn_reflns_limit_l_min       -14
_diffrn_reflns_number            27975
_diffrn_reflns_theta_full        29.99
_diffrn_reflns_theta_max         29.99
_diffrn_reflns_theta_min         2.38
_diffrn_standards_decay_%        0
_exptl_absorpt_coefficient_mu    9.613
_exptl_absorpt_correction_T_max  0.417
_exptl_absorpt_correction_T_min  0.246
_exptl_absorpt_correction_type   empirical
_exptl_absorpt_process_details
;
Sheldrick, G. M. (1996). SADABS. Universit\"at G\"ottingen, Germany.
Reflections employed for parameter determination: 18261
Maximum odd and even orders for spherical harmonics: 7 and 8
Effective data to parameter ratio: 7.1
;
_exptl_crystal_colour            'green yellow'
_exptl_crystal_density_diffrn    2.571
_exptl_crystal_description       polyhedral
_exptl_crystal_F_000             3632
_exptl_crystal_preparation
;
Crystals were obtained by slow diffusion of n-hexane in a dichloromethane
solution at 248 K.
;
_exptl_crystal_size_max          0.14
_exptl_crystal_size_mid          0.11
_exptl_crystal_size_min          0.11
_refine_diff_density_max         0.894
_refine_diff_density_min         -0.635
_refine_diff_density_rms         0.144
_refine_ls_abs_structure_details
;
Flack, H. D. (1983). Acta Crystallogr., Sect. A 39, 876-881.
1740 Friedel pairs measured.
;
_refine_ls_abs_structure_Flack   -0.021(9)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.017
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     199
_refine_ls_number_reflns         3694
_refine_ls_number_restraints     1
_refine_ls_restrained_S_all      1.017
_refine_ls_R_factor_all          0.0314
_refine_ls_R_factor_gt           0.0243
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
;
w=1/[\s^2^(Fo^2^)+(0.026P)^2^] where P=(Fo^2^+2Fc^2^)/3
;
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0484
_refine_ls_wR_factor_ref         0.0507
_reflns_number_gt                3326
_reflns_number_total             3694
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            ic202284a_si_003_2.cif
_cod_data_source_block           3-OPhF
_cod_database_code               4328507