Mono(arene) Complexes of Thallium(I) Supported by a Weakly Coordinating Anion
Sarazin, Yann; Kaltsoyannis, Nikolas; Wright, Joseph A.; Bochmann, Manfred; Organometallics 26 (2007) 1811–; doi:10.1021/om061154b

data_4072953
_publ_section_title
;
 Mono(arene) Complexes of Thallium(I) Supported by a Weakly Coordinating
 Anion
;
_journal_issue                   7
_journal_name_full               Organometallics
_journal_page_first              1811
_journal_paper_doi               10.1021/om061154b
_journal_volume                  26
_journal_year                    2007
_chemical_formula_moiety         'C36 H2 B2 F30 N, C10 H10 Fe, C H2 Cl2, Tl'
_chemical_formula_sum            'C47 H14 B2 Cl2 F30 Fe N Tl'
_chemical_formula_weight         1515.33
_chemical_name_common            3.CH~2~Cl~2~
_chemical_name_systematic
;
 \h^5^-[bis(\h^5^-cyclopentadienyl)iron(II)]-\
 \k^5^<i>C</i>^1^,<i>C</i>^2^,<i>C</i>^3^,<i>C</i>^4^,C^5^-thallium(I) 
 bis[tris(pentafluorophenyl)boron]amide dichloromethane solvate
;
_space_group_IT_number           2
_symmetry_cell_setting           triclinic
_symmetry_Int_Tables_number      2
_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
_cell_angle_alpha                94.492(9)
_cell_angle_beta                 102.001(8)
_cell_angle_gamma                97.920(6)
_cell_formula_units_Z            2
_cell_length_a                   11.2982(7)
_cell_length_b                   13.0684(10)
_cell_length_c                   16.363(2)
_cell_measurement_reflns_used    10072
_cell_measurement_temperature    140(2)
_cell_measurement_theta_max      33.9661
_cell_measurement_theta_min      3.6749
_cell_volume                     2326.3(4)
_computing_cell_refinement       'CrysAlis RED'
_computing_data_collection       'CrysAlis CCD (Oxford Diffraction, 2006)'
_computing_data_reduction        'CrysAlis RED'
_computing_molecular_graphics    'ORTEP-3 (Farrugia, 1997)'
_computing_publication_material
;
SHELXL-97, PLATON (Spek, 2003), WinGX (Farrugia, 1999)
and enCIFer (Allen <i>et al.</i>, 2004)
;
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SIR92 (Altomare <i>et al.</i>,  1993)'
_diffrn_ambient_temperature      140(2)
_diffrn_detector_area_resol_mean 16.0050
_diffrn_measured_fraction_theta_full 0.987
_diffrn_measured_fraction_theta_max 0.987
_diffrn_measurement_device_type  'Oxford Diffraction Xcalibur 3/CCD'
_diffrn_measurement_method       'Thin slice \f and \w scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_probe          x-ray
_diffrn_radiation_source         'Enhance (Mo) X-ray Source'
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0532
_diffrn_reflns_av_sigmaI/netI    0.0884
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_l_max       21
_diffrn_reflns_limit_l_min       -21
_diffrn_reflns_number            30487
_diffrn_reflns_theta_full        27.50
_diffrn_reflns_theta_max         27.50
_diffrn_reflns_theta_min         3.67
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    4.047
_exptl_absorpt_correction_T_max  0.960
_exptl_absorpt_correction_T_min  0.394
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(ABSPACK; Oxford Diffraction, 2006)'
_exptl_crystal_colour            orange
_exptl_crystal_density_diffrn    2.163
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       plate
_exptl_crystal_F_000             1448
_exptl_crystal_size_max          0.45
_exptl_crystal_size_mid          0.22
_exptl_crystal_size_min          0.01
_refine_diff_density_max         2.439
_refine_diff_density_min         -1.220
_refine_diff_density_rms         0.119
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.859
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     763
_refine_ls_number_reflns         10536
_refine_ls_number_restraints     2
_refine_ls_restrained_S_all      0.859
_refine_ls_R_factor_all          0.0851
_refine_ls_R_factor_gt           0.0426
_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^)+(0.0519P)^2^] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0870
_refine_ls_wR_factor_ref         0.0953
_reflns_number_gt                6330
_reflns_number_total             10536
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            om061154bsi20061221_111732.cif
_cod_data_source_block           3
_cod_database_code               4072953