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_4328508
_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 O8 Re2, 0.5(C1 H2 Cl2)'
_chemical_formula_sum            'C22.5 H15 Cl N2 O8 Re2'
_chemical_formula_weight         849.21
_chemical_name_systematic
;
hexacarbonylbis(\m-phenolato)(\m-pyridazine-\kN1:\kN2)dirhenium
dichloromethane solvate
;
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_Int_Tables_number      14
_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
_cell_angle_alpha                90
_cell_angle_beta                 96.10(2)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   8.860(2)
_cell_length_b                   12.518(2)
_cell_length_c                   23.094(2)
_cell_measurement_reflns_used    5597
_cell_measurement_temperature    295(2)
_cell_measurement_theta_max      25.2
_cell_measurement_theta_min      2.4
_cell_volume                     2546.8(7)
_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      295(2)
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 1.000
_diffrn_measurement_details
;
A full sphere of reciprocal space was scanned by 0.5\% \w steps, collecting
1080 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.
An additional full sphere of reciprocal space was scanned by 0.4\% \w steps,
collecting 1350 frames each at 30 s exposure, keeping the detector at 50 mm
from the sample.
;
_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  0.0540
_diffrn_reflns_av_sigmaI/netI    0.0303
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_k_min       -17
_diffrn_reflns_limit_l_max       32
_diffrn_reflns_limit_l_min       -32
_diffrn_reflns_number            57778
_diffrn_reflns_theta_full        30.00
_diffrn_reflns_theta_max         30.00
_diffrn_reflns_theta_min         1.77
_diffrn_standards_decay_%        0
_exptl_absorpt_coefficient_mu    9.650
_exptl_absorpt_correction_T_max  0.644
_exptl_absorpt_correction_T_min  0.164
_exptl_absorpt_correction_type   empirical
_exptl_absorpt_process_details
;
Sheldrick, G. M. (1996). SADABS. Universit\"at G\"ottingen, Germany.
Reflections employed for parameter determination: 60381
Maximum odd and even orders for spherical harmonics: 7 and 8
Effective data to parameter ratio: 9.1
;
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    2.215
_exptl_crystal_description       polyhedral
_exptl_crystal_F_000             1580
_exptl_crystal_preparation
;
Crystals were obtained by slow evaporation of a dichloromethane solution at RT.
;
_exptl_crystal_size_max          0.19
_exptl_crystal_size_mid          0.07
_exptl_crystal_size_min          0.05
_refine_diff_density_max         0.985
_refine_diff_density_min         -0.731
_refine_diff_density_rms         0.113
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.019
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     325
_refine_ls_number_reflns         7447
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.019
_refine_ls_R_factor_all          0.0518
_refine_ls_R_factor_gt           0.0313
_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^)+(0.029P)^2^+0.39P] where P=(Fo^2^+2Fc^2^)/3
;
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0581
_refine_ls_wR_factor_ref         0.0635
_reflns_number_gt                5665
_reflns_number_total             7447
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            ic202284a_si_003_3.cif
_cod_data_source_block           4-OPh
_cod_original_formula_sum        'C22.50 H15 Cl N2 O8 Re2'
_cod_database_code               4328508