A thallium mediated route to sigma-arylalkynyl complexes of bipyridyltricarbonylrhenium(I).
Liddle, Brendan J.; Lindeman, Sergey V.; Reger, Daniel L.; Gardinier, James R.; Inorganic chemistry 46 (2007) 8484–8486; doi:10.1021/ic701406y

data_4339587
_publ_section_title
;
 A thallium mediated route to sigma-arylalkynyl complexes of
 bipyridyltricarbonylrhenium(I).
;
_journal_issue                   21
_journal_name_full               'Inorganic chemistry'
_journal_page_first              8484
_journal_page_last               8486
_journal_paper_doi               10.1021/ic701406y
_journal_volume                  46
_journal_year                    2007
_chemical_formula_sum            'C24.64 H20.28 N2 O3.41 Re'
_chemical_formula_weight         585.11
_chemical_name_systematic
; 
 ? 
;
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2yn'
_symmetry_space_group_name_H-M   'P 1 21/n 1'
_atom_sites_solution_hydrogens   difmap
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                90.00
_cell_angle_beta                 104.4480(10)
_cell_angle_gamma                90.00
_cell_formula_units_Z            8
_cell_length_a                   16.52200(10)
_cell_length_b                   13.81230(10)
_cell_length_c                   19.5082(2)
_cell_measurement_reflns_used    9509
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      67
_cell_measurement_theta_min      3
_cell_volume                     4311.11(6)
_computing_cell_refinement       'SAINT v7.23A (Bruker, 2005)'
_computing_data_collection       'APEX2 v2.0-2 (Bruker, 2005)'
_computing_data_reduction        'SADABS-2004/1 (Bruker, 2005)'
_computing_molecular_graphics    'XP v5.1 (Bruker, 1998)'
_computing_publication_material  'XCIF v6.12 (Bruker, 2001)'
_computing_structure_refinement  'SHELXL-97 v.97-2 (Sheldrick, 1993-1997)'
_computing_structure_solution    'XS/SHELXTL v6.12 (Bruker, 2001)'
_diffrn_ambient_temperature      100(2)
_diffrn_measured_fraction_theta_full 0.966
_diffrn_measured_fraction_theta_max 0.966
_diffrn_measurement_device_type  'Bruker APEX2 CCD detector'
_diffrn_measurement_method       '\w scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54178
_diffrn_reflns_av_R_equivalents  0.0273
_diffrn_reflns_av_sigmaI/netI    0.0190
_diffrn_reflns_limit_h_max       19
_diffrn_reflns_limit_h_min       -19
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_k_min       0
_diffrn_reflns_limit_l_max       22
_diffrn_reflns_limit_l_min       0
_diffrn_reflns_number            36319
_diffrn_reflns_theta_full        67.42
_diffrn_reflns_theta_max         67.42
_diffrn_reflns_theta_min         3.14
_exptl_absorpt_coefficient_mu    11.284
_exptl_absorpt_correction_T_max  0.2359
_exptl_absorpt_correction_T_min  0.0963
_exptl_absorpt_correction_type   numerical
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.803
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       bipyramide
_exptl_crystal_F_000             2275
_exptl_crystal_size_max          0.39
_exptl_crystal_size_mid          0.18
_exptl_crystal_size_min          0.18
_refine_diff_density_max         0.829
_refine_diff_density_min         -0.436
_refine_diff_density_rms         0.081
_refine_ls_extinction_coef       0.000107(6)
_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   1.145
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     706
_refine_ls_number_reflns         7501
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.145
_refine_ls_R_factor_all          0.0224
_refine_ls_R_factor_gt           0.0208
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0198P)^2^+5.9653P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0471
_refine_ls_wR_factor_ref         0.0477
_reflns_number_gt                7211
_reflns_number_total             7501
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ic701406y-file001.cif
_cod_data_source_block           66Me2bpyReC2Ph
_cod_original_sg_symbol_H-M      'P 21/n'
_cod_database_code               4339587