Tuning the Spectroscopic, Electrochemical, and Single-Crystal Conductance Properties of a Series of Rhenium-Containing Bithiazoles with Different Donor/Acceptor Hybrids
Tao, Tao; Qian, Hui-Fen; Huang, Wei; You, Xiao-Zeng; Organometallics 33 (2014) 5120–; doi:10.1021/om500168j

data_4084697
_publ_section_title
;
 Tuning the Spectroscopic, Electrochemical, and Single-Crystal Conductance
 Properties of a Series of Rhenium-Containing Bithiazoles with Different
 Donor/Acceptor Hybrids
;
_journal_issue                   19
_journal_name_full               Organometallics
_journal_page_first              5120
_journal_paper_doi               10.1021/om500168j
_journal_volume                  33
_journal_year                    2014
_chemical_formula_moiety         'C53 H44 Cl N4 O4 Re S2'
_chemical_formula_sum            'C53 H44 Cl N4 O4 Re S2'
_chemical_formula_weight         1086.72
_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                105.680(2)
_cell_angle_beta                 106.2470(10)
_cell_angle_gamma                97.809(2)
_cell_formula_units_Z            2
_cell_length_a                   10.7973(15)
_cell_length_b                   15.792(2)
_cell_length_c                   16.329(2)
_cell_measurement_reflns_used    5607
_cell_measurement_temperature    291(2)
_cell_measurement_theta_max      25.04
_cell_measurement_theta_min      2.23
_cell_volume                     2505.3(6)
_computing_cell_refinement       SMART
_computing_data_collection       'SMART (BRUKER 2000)'
_computing_data_reduction        'SAINT (BRUKER 2000)'
_computing_molecular_graphics    SHELXTL
_computing_publication_material  SHELXTL
_computing_structure_refinement  SHELXTL
_computing_structure_solution    'SHELXTL (BRUKER 2000)'
_diffrn_ambient_temperature      291(2)
_diffrn_measured_fraction_theta_full 0.983
_diffrn_measured_fraction_theta_max 0.983
_diffrn_measurement_device_type  'BRUKER Smart Apex CCD area detector'
_diffrn_measurement_method       '\f and \w scans'
_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  0.0741
_diffrn_reflns_av_sigmaI/netI    0.1045
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_k_max       18
_diffrn_reflns_limit_k_min       -18
_diffrn_reflns_limit_l_max       19
_diffrn_reflns_limit_l_min       -19
_diffrn_reflns_number            18186
_diffrn_reflns_theta_full        25.00
_diffrn_reflns_theta_max         25.00
_diffrn_reflns_theta_min         2.02
_exptl_absorpt_coefficient_mu    2.609
_exptl_absorpt_correction_T_max  0.7804
_exptl_absorpt_correction_T_min  0.7448
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'SADABS, BRUKER(2000)'
_exptl_crystal_colour            red
_exptl_crystal_density_diffrn    1.441
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             1092
_exptl_crystal_size_max          0.12
_exptl_crystal_size_mid          0.12
_exptl_crystal_size_min          0.10
_refine_diff_density_max         1.721
_refine_diff_density_min         -2.132
_refine_diff_density_rms         0.143
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.050
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     587
_refine_ls_number_reflns         8669
_refine_ls_number_restraints     55
_refine_ls_restrained_S_all      1.056
_refine_ls_R_factor_all          0.0798
_refine_ls_R_factor_gt           0.0652
_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^)+(0.0818P)^2^+4.0537P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1718
_refine_ls_wR_factor_ref         0.1800
_reflns_number_gt                7042
_reflns_number_total             8669
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            om500168j_si_004.cif
_cod_data_source_block           Re6_H2O
_cod_database_code               4084697