Rhenium(I) Tricarbonyl Complexes with New Pyridine Ligands Containing Crown Ether-Annelated or Anthracene-Functionalized 1,3-Dithiole-2-ylidene
Liu, Wei; Chen, Ya; Wang, Ru; Zhou, Xin-Hui; Zuo, Jing-Lin; You, Xiao-Zeng; Organometallics 27 (2008) 2990–; doi:10.1021/om800178k

data_4071460
_publ_section_title
;
 Rhenium(I) Tricarbonyl Complexes with New Pyridine Ligands Containing
 Crown Ether-Annelated or Anthracene-Functionalized 1,3-Dithiole-2-ylidene
;
_journal_issue                   13
_journal_name_full               Organometallics
_journal_page_first              2990
_journal_paper_doi               10.1021/om800178k
_journal_volume                  27
_journal_year                    2008
_chemical_formula_sum            'C28 H29 Cl4 N2 O7 Re S4'
_chemical_formula_weight         961.77
_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                112.251(5)
_cell_angle_beta                 104.201(5)
_cell_angle_gamma                91.120(5)
_cell_formula_units_Z            2
_cell_length_a                   8.684(3)
_cell_length_b                   13.561(5)
_cell_length_c                   16.668(6)
_cell_measurement_reflns_used    661
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      17.5
_cell_measurement_theta_min      2.4
_cell_volume                     1747.3(11)
_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      293(2)
_diffrn_measured_fraction_theta_full 0.983
_diffrn_measured_fraction_theta_max 0.983
_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  0.1463
_diffrn_reflns_av_sigmaI/netI    0.3074
_diffrn_reflns_limit_h_max       9
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_k_max       8
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_l_max       19
_diffrn_reflns_limit_l_min       -19
_diffrn_reflns_number            8704
_diffrn_reflns_theta_full        25.00
_diffrn_reflns_theta_max         25.00
_diffrn_reflns_theta_min         2.44
_exptl_absorpt_coefficient_mu    4.069
_exptl_absorpt_correction_T_max  0.4967
_exptl_absorpt_correction_T_min  0.4967
_exptl_absorpt_correction_type   empirical
_exptl_absorpt_process_details   'SADABS, (Bruker, 2000)'
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.828
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             948
_exptl_crystal_size_max          0.20
_exptl_crystal_size_mid          0.20
_exptl_crystal_size_min          0.20
_refine_diff_density_max         1.505
_refine_diff_density_min         -1.427
_refine_diff_density_rms         0.216
_refine_ls_extinction_coef       0.00042(19)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc^2^\l^3^/sin(2\q)]^-1/4^
_refine_ls_extinction_method     SHELXL
_refine_ls_goodness_of_fit_ref   0.798
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     416
_refine_ls_number_reflns         6039
_refine_ls_number_restraints     198
_refine_ls_restrained_S_all      0.789
_refine_ls_R_factor_all          0.1730
_refine_ls_R_factor_gt           0.0743
_refine_ls_shift/su_max          0.005
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0233P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1315
_refine_ls_wR_factor_ref         0.1576
_reflns_number_gt                2518
_reflns_number_total             6039
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            om800178k-file004.cif
_cod_data_source_block           p-1
_cod_original_sg_symbol_H-M      P-1
_cod_database_code               4071460