Synthesis, characterisation and theoretical studies of amidinato-indium(I) and thallium(I) complexes: isomers of neutral group 13 metal(I) carbene analogues.
Jones, Cameron; Junk, Peter C.; Platts, Jamie A.; Rathmann, Daniel; Stasch, Andreas; Dalton transactions (Cambridge, England : 2003)  (2005) 2497–2499; doi:10.1039/b507242e

data_7008768
_publ_section_title
;
 Synthesis, characterisation and theoretical studies of
 amidinato-indium(I) and thallium(I) complexes: isomers of neutral
 group 13 metal(I) carbene analogues.
;
_journal_issue                   15
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              2497
_journal_page_last               2499
_journal_paper_doi               10.1039/b507242e
_journal_year                    2005
_chemical_formula_sum            'C58 H87 N4 Tl'
_chemical_formula_weight         1044.69
_chemical_name_systematic
;
?
;
_space_group_IT_number           1
_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
_cell_angle_alpha                102.53(3)
_cell_angle_beta                 108.39(3)
_cell_angle_gamma                105.77(3)
_cell_formula_units_Z            1
_cell_length_a                   10.398(2)
_cell_length_b                   10.654(2)
_cell_length_c                   14.201(3)
_cell_measurement_temperature    120(2)
_cell_volume                     1355.4(7)
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      120(2)
_diffrn_measured_fraction_theta_full 0.989
_diffrn_measured_fraction_theta_max 0.989
_diffrn_measurement_device_type  'Nonius Kappa CCD'
_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  0.0928
_diffrn_reflns_av_sigmaI/netI    0.0816
_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       17
_diffrn_reflns_limit_l_min       -17
_diffrn_reflns_number            18194
_diffrn_reflns_theta_full        26.32
_diffrn_reflns_theta_max         26.32
_diffrn_reflns_theta_min         3.02
_exptl_absorpt_coefficient_mu    3.017
_exptl_absorpt_correction_T_max  0.414
_exptl_absorpt_correction_T_min  0.301
_exptl_absorpt_correction_type   multi-scan
_exptl_crystal_colour            'pale yellow'
_exptl_crystal_density_diffrn    1.280
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             544
_exptl_crystal_size_max          0.20
_exptl_crystal_size_mid          0.20
_exptl_crystal_size_min          0.15
_refine_diff_density_max         0.750
_refine_diff_density_min         -0.678
_refine_diff_density_rms         0.091
_refine_ls_abs_structure_details 'Flack H D (1983), Acta Cryst. A39, 876-881'
_refine_ls_abs_structure_Flack   0.536(8)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.047
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     618
_refine_ls_number_reflns         10072
_refine_ls_number_restraints     42
_refine_ls_restrained_S_all      1.052
_refine_ls_R_factor_all          0.0544
_refine_ls_R_factor_gt           0.0525
_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^)+(0.0736P)^2^+2.0965P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1353
_refine_ls_wR_factor_ref         0.1377
_reflns_number_gt                9788
_reflns_number_total             10072
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            b507242e.txt
_cod_data_source_block           compound_5
_cod_original_cell_volume        1355.5(5)
_cod_original_sg_symbol_H-M      P1
_cod_database_code               7008768