Synthesis and characterisation of the first carbene‒thallium complexes: molecular structure of [TlCl3{CN(Mes)C2H2N(Mes)}], Mes = C6H2Me3-2,4,6†
Cole, Marcus L.; Davies, Aaron J.; Jones, Cameron; Journal of the Chemical Society, Dalton Transactions  (2001) 2451–; doi:10.1039/b105322c

data_7702682
_publ_section_title
;
 Synthesis and characterisation of the first carbene--thallium complexes:
 molecular structure of [TlCl3{CN(Mes)C2H2N(Mes)}],
 Mes&#x00A0;=&#x00A0;C6H2Me3-2,4,6&#x2020;
;
_journal_issue                   17
_journal_name_full
'Journal of the Chemical Society, Dalton Transactions'
_journal_page_first              2451
_journal_paper_doi               10.1039/b105322c
_journal_year                    2001
_chemical_formula_sum            'C21 H24 Cl3 N2 Tl'
_chemical_formula_weight         615.14
_space_group_IT_number           29
_space_group_name_Hall           'P 2c -2ac'
_space_group_name_H-M_alt        'P c a 21'
_symmetry_cell_setting           orthorhombic
_symmetry_space_group_name_H-M   'P c a 21'
_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                 90.00
_cell_angle_gamma                90.00
_cell_formula_units_Z            8
_cell_length_a                   16.475(3)
_cell_length_b                   16.546(3)
_cell_length_c                   17.215(3)
_cell_measurement_temperature    150(2)
_cell_volume                     4692.7(15)
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measurement_device_type  CAD4-turbo
_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  0.0675
_diffrn_reflns_av_sigmaI/netI    0.0670
_diffrn_reflns_limit_h_max       19
_diffrn_reflns_limit_h_min       0
_diffrn_reflns_limit_k_max       19
_diffrn_reflns_limit_k_min       0
_diffrn_reflns_limit_l_max       0
_diffrn_reflns_limit_l_min       -20
_diffrn_reflns_number            9064
_diffrn_reflns_theta_full        25.21
_diffrn_reflns_theta_max         25.21
_diffrn_reflns_theta_min         2.11
_exptl_absorpt_coefficient_mu    7.233
_exptl_absorpt_correction_T_max  0.14
_exptl_absorpt_correction_T_min  0.22
_exptl_absorpt_correction_type   difabs
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.741
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prism
_exptl_crystal_F_000             2368
_exptl_crystal_size_max          0.5
_exptl_crystal_size_mid          0.5
_exptl_crystal_size_min          0.4
_refine_diff_density_max         0.615
_refine_diff_density_min         -0.573
_refine_diff_density_rms         0.101
_refine_ls_abs_structure_details 'Flack H D (1983), Acta Cryst. A39, 876-881'
_refine_ls_abs_structure_Flack   0.605(14)
_refine_ls_extinction_coef       0.000019(14)
_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   1.010
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     501
_refine_ls_number_reflns         4380
_refine_ls_number_restraints     1
_refine_ls_restrained_S_all      1.010
_refine_ls_R_factor_all          0.0306
_refine_ls_R_factor_gt           0.0224
_refine_ls_shift/su_max          0.004
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0161P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0489
_refine_ls_wR_factor_ref         0.0505
_reflns_number_gt                3819
_reflns_number_total             4380
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            b105322c.txt
_cod_data_source_block           cmpd_1
_cod_original_sg_symbol_H-M      Pca2(1)
_cod_database_code               7702682