Zinc(II) η1- and η2-Toluene Complexes: Structure and Bonding in Zn(C6F5)2·(toluene) and Zn(C6F4-2-C6F5)2·(toluene)
Guerrero, Antonio; Martin, Eddy; Hughes, David L.; Kaltsoyannis, Nikolas; Bochmann, Manfred; Organometallics 25 (2006) 3311–; doi:10.1021/om060429k

data_4074132
_publ_section_title
;
 Zinc(II) \h1- and \h2-Toluene Complexes:&#x00A0; Structure and Bonding in
 Zn(C6F5)2&#x00B7;(toluene) and Zn(C6F4-2-C6F5)2&#x00B7;(toluene)
;
_journal_issue                   14
_journal_name_full               Organometallics
_journal_page_first              3311
_journal_paper_doi               10.1021/om060429k
_journal_volume                  25
_journal_year                    2006
_chemical_formula_moiety         'C31 H8 F18 Zn'
_chemical_formula_structural     '[Zn(C6F4-C6F5)2(C7H8)]'
_chemical_formula_sum            'C31 H8 F18 Zn'
_chemical_formula_weight         787.74
_chemical_name_common            'Compound 2'
_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 and CrysAlis RED'
_cell_angle_alpha                78.844(10)
_cell_angle_beta                 77.811(10)
_cell_angle_gamma                74.448(10)
_cell_formula_units_Z            2
_cell_length_a                   10.5464(12)
_cell_length_b                   11.5033(12)
_cell_length_c                   12.2157(16)
_cell_measurement_temperature    180(1)
_cell_volume                     1380.7(3)
_computing_cell_refinement
;
 CrysAlis RED, Oxford Diffraction Ltd., Version 1.171.27p5 beta 
;
_computing_data_collection
;
 CrysAlis CCD, Oxford Diffraction Ltd., Version 1.171.27p5 beta 
;
_computing_data_reduction
;
 CrysAlis RED, Oxford Diffraction Ltd., Version 1.171.27p5 beta 
;
_computing_molecular_graphics    'ORTEP (Johnson, 1971)'
_computing_publication_material  'SHELXL-97 (Sheldrick, 1997b)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997b)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1997a)'
_diffrn_ambient_temperature      180(1)
_diffrn_detector_area_resol_mean 16.0050
_diffrn_measured_fraction_theta_full 0.995
_diffrn_measured_fraction_theta_max 0.995
_diffrn_measurement_device_type  'Oxford Diffraction Xcalibur 3/CCD'
_diffrn_measurement_method       'Thin slice \f and \w scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'Enhance (Mo) X-ray Source'
_diffrn_radiation_type           Mo-K\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0640
_diffrn_reflns_av_sigmaI/netI    0.0578
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_l_max       14
_diffrn_reflns_limit_l_min       -14
_diffrn_reflns_number            15221
_diffrn_reflns_theta_full        25.00
_diffrn_reflns_theta_max         25.00
_diffrn_reflns_theta_min         3.67
_exptl_absorpt_coefficient_mu    1.035
_exptl_absorpt_correction_T_max  1.011
_exptl_absorpt_correction_T_min  0.986
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'SADABS V2.10 (Sheldrick, G.M., 2003)'
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.895
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       plates
_exptl_crystal_F_000             772
_exptl_crystal_size_max          0.33
_exptl_crystal_size_mid          0.22
_exptl_crystal_size_min          0.14
_refine_diff_density_max         0.697
_refine_diff_density_min         -0.535
_refine_diff_density_rms         0.072
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.933
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     451
_refine_ls_number_reflns         4846
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      0.933
_refine_ls_R_factor_all          0.0552
_refine_ls_R_factor_gt           0.0374
_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^)+(0.0536P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0861
_refine_ls_wR_factor_ref         0.0908
_reflns_number_gt                3623
_reflns_number_total             4846
_reflns_threshold_expression     I>2sigma(I)
_cod_data_source_file            om060429krom20060517_111121.cif
_cod_data_source_block           ag5a
_cod_original_sg_symbol_H-M      'P-1  (no. 2)'
_cod_database_code               4074132