Syntheses, Structures, and Properties of Tricarbonyl Rhenium(I) Heteronuclear Complexes with a New Bridging Ligand Containing Coupled Bis(2-pyridyl) and 1,2-Dithiolene Units
Liu, Wei; Wang, Ru; Zhou, Xin-Hui; Zuo, Jing-Lin; You, Xiao-Zeng; Organometallics 27 (2008) 126–; doi:10.1021/om700776s

data_4070578
_publ_section_title
;
 Syntheses, Structures, and Properties of Tricarbonyl Rhenium(I)
 Heteronuclear Complexes with a New Bridging Ligand Containing Coupled
 Bis(2-pyridyl) and 1,2-Dithiolene Units
;
_journal_issue                   1
_journal_name_full               Organometallics
_journal_page_first              126
_journal_paper_doi               10.1021/om700776s
_journal_volume                  27
_journal_year                    2008
_chemical_formula_sum            'C55 H42 Au2 Cl5 N2 O3 P2 Re S4'
_chemical_formula_weight         1726.47
_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                103.993(4)
_cell_angle_beta                 104.478(4)
_cell_angle_gamma                99.802(4)
_cell_formula_units_Z            2
_cell_length_a                   12.413(2)
_cell_length_b                   15.205(3)
_cell_length_c                   17.430(3)
_cell_measurement_reflns_used    1356
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      23.6
_cell_measurement_theta_min      1.7
_cell_volume                     2996.1(9)
_computing_cell_refinement       'Bruker SMART'
_computing_data_collection       'Bruker SMART'
_computing_data_reduction        'Bruker SAINT'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full 0.968
_diffrn_measured_fraction_theta_max 0.968
_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  0.0380
_diffrn_reflns_av_sigmaI/netI    0.0897
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_k_max       18
_diffrn_reflns_limit_k_min       -18
_diffrn_reflns_limit_l_max       20
_diffrn_reflns_limit_l_min       -20
_diffrn_reflns_number            14774
_diffrn_reflns_theta_full        25.00
_diffrn_reflns_theta_max         25.00
_diffrn_reflns_theta_min         1.60
_exptl_absorpt_coefficient_mu    7.359
_exptl_absorpt_correction_T_max  0.3208
_exptl_absorpt_correction_T_min  0.3208
_exptl_absorpt_correction_type   none
_exptl_absorpt_process_details   'SADABS; Bruker(2000)'
_exptl_crystal_colour            orange
_exptl_crystal_density_diffrn    1.914
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             1644
_exptl_crystal_size_max          0.20
_exptl_crystal_size_mid          0.20
_exptl_crystal_size_min          0.20
_refine_diff_density_max         1.966
_refine_diff_density_min         -1.232
_refine_diff_density_rms         0.219
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.983
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     667
_refine_ls_number_reflns         10197
_refine_ls_number_restraints     40
_refine_ls_restrained_S_all      0.985
_refine_ls_R_factor_all          0.0932
_refine_ls_R_factor_gt           0.0632
_refine_ls_shift/su_max          0.009
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0933P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1547
_refine_ls_wR_factor_ref         0.1675
_reflns_number_gt                7162
_reflns_number_total             10197
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            om700776s-file006.cif
_cod_data_source_block           70104am
_cod_original_cell_volume        2996.0(10)
_cod_original_sg_symbol_H-M      P-1
_cod_database_code               4070578