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_4328506
_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 H14 N2 O6 Re2 S2, C1 H2 Cl2'
_chemical_formula_sum            'C23 H16 Cl2 N2 O6 Re2 S2'
_chemical_formula_weight         923.80
_chemical_name_systematic
;
hexacarbonylbis(\m-benzenethiolato)(\m-pyridazine-\kN1:\kN2)dirhenium
dichloromethane solvate
;
_space_group_IT_number           61
_symmetry_cell_setting           orthorhombic
_symmetry_Int_Tables_number      61
_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
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_formula_units_Z            8
_cell_length_a                   18.041(2)
_cell_length_b                   14.442(2)
_cell_length_c                   20.886(2)
_cell_measurement_reflns_used    9837
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      30.4
_cell_measurement_theta_min      3.3
_cell_volume                     5441.8(11)
_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      100(2)
_diffrn_measured_fraction_theta_full 0.992
_diffrn_measured_fraction_theta_max 0.992
_diffrn_measurement_details
;
A full sphere of reciprocal space was scanned by 0.5\% \w steps, collecting
1440 frames each at 10 s exposure, keeping the detector at 60 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  0.0346
_diffrn_reflns_av_sigmaI/netI    0.0191
_diffrn_reflns_limit_h_max       25
_diffrn_reflns_limit_h_min       -25
_diffrn_reflns_limit_k_max       20
_diffrn_reflns_limit_k_min       -20
_diffrn_reflns_limit_l_max       29
_diffrn_reflns_limit_l_min       -29
_diffrn_reflns_number            68104
_diffrn_reflns_theta_full        30.00
_diffrn_reflns_theta_max         30.00
_diffrn_reflns_theta_min         3.19
_diffrn_standards_decay_%        0
_exptl_absorpt_coefficient_mu    9.281
_exptl_absorpt_correction_T_max  0.224
_exptl_absorpt_correction_T_min  0.126
_exptl_absorpt_correction_type   empirical
_exptl_absorpt_process_details
;
Sheldrick, G. M. (1996). SADABS. Universit\"at G\"ottingen, Germany.
Reflections employed for parameter determination: 49183
Maximum odd and even orders for spherical harmonics: 7 and 8
Effective data to parameter ratio: 28.8
;
_exptl_crystal_colour            orange
_exptl_crystal_density_diffrn    2.255
_exptl_crystal_description       polyhedral
_exptl_crystal_F_000             3456
_exptl_crystal_preparation
;
Crystals were obtained by slow evaporation of a dichloromethane solution at RT.
;
_exptl_crystal_size_max          0.35
_exptl_crystal_size_mid          0.27
_exptl_crystal_size_min          0.23
_refine_diff_density_max         0.940
_refine_diff_density_min         -0.610
_refine_diff_density_rms         0.137
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.087
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     334
_refine_ls_number_reflns         7883
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.087
_refine_ls_R_factor_all          0.0277
_refine_ls_R_factor_gt           0.0231
_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^)+(0.025P)^2^+1.3P] where P=(Fo^2^+2Fc^2^)/3
;
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0530
_refine_ls_wR_factor_ref         0.0545
_reflns_number_gt                7133
_reflns_number_total             7883
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            ic202284a_si_003_1.cif
_cod_data_source_block           2-SPh
_cod_database_code               4328506