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_4071461
_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            'C35 H27 Br Cl3 N2 O5 Re S4'
_chemical_formula_weight         1056.29
_chemical_name_systematic
; 
 ? 
;
_space_group_IT_number           15
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-C 2yc'
_symmetry_space_group_name_H-M   'C 1 2/c 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                90.00
_cell_angle_beta                 95.969(15)
_cell_angle_gamma                90.00
_cell_formula_units_Z            8
_cell_length_a                   22.257(16)
_cell_length_b                   13.580(10)
_cell_length_c                   26.61(2)
_cell_measurement_reflns_used    1623
_cell_measurement_temperature    291(2)
_cell_measurement_theta_max      21.4
_cell_measurement_theta_min      1.6
_cell_volume                     7999(10)
_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 0.965
_diffrn_measured_fraction_theta_max 0.965
_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  0.0307
_diffrn_reflns_av_sigmaI/netI    0.0447
_diffrn_reflns_limit_h_max       27
_diffrn_reflns_limit_h_min       -27
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_l_max       32
_diffrn_reflns_limit_l_min       -32
_diffrn_reflns_number            38202
_diffrn_reflns_theta_full        26.00
_diffrn_reflns_theta_max         26.00
_diffrn_reflns_theta_min         1.76
_exptl_absorpt_coefficient_mu    4.488
_exptl_absorpt_correction_T_max  0.49
_exptl_absorpt_correction_T_min  0.39
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(SADABS; Bruker, 2000)'
_exptl_crystal_colour            orange
_exptl_crystal_density_diffrn    1.754
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             4128
_exptl_crystal_size_max          0.22
_exptl_crystal_size_mid          0.18
_exptl_crystal_size_min          0.16
_refine_diff_density_max         0.397
_refine_diff_density_min         -0.994
_refine_diff_density_rms         0.085
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.044
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     474
_refine_ls_number_reflns         7582
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.044
_refine_ls_R_factor_all          0.0609
_refine_ls_R_factor_gt           0.0442
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0500P)^2^+1.9900P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0895
_refine_ls_wR_factor_ref         0.0925
_reflns_number_gt                5995
_reflns_number_total             7582
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            om800178k-file005.cif
_cod_data_source_block           70124bm
_cod_original_cell_volume        8000(10)
_cod_original_sg_symbol_H-M      C2/c
_cod_database_code               4071461