Neutral carbene analogues of the heaviest Group 13 elements: consideration of electronic and steric effects on structure and stability.
Hill, Michael S.; Hitchcock, Peter B.; Pongtavornpinyo, Ruti; Dalton transactions (Cambridge, England : 2003)  (2005) 273–277; doi:10.1039/b414462g

data_7007970
_publ_section_title
;
 Neutral carbene analogues of the heaviest Group 13 elements:
 consideration of electronic and steric effects on structure and
 stability.
;
_journal_issue                   2
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              273
_journal_page_last               277
_journal_paper_doi               10.1039/b414462g
_journal_year                    2005
_chemical_compound_source        'synthesis as described'
_chemical_formula_moiety         'C29 H41 N2 Tl1'
_chemical_formula_sum            'C29 H41 N2 Tl'
_chemical_formula_weight         622.01
_chemical_name_systematic
;
?
;
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_Int_Tables_number      14
_symmetry_space_group_name_Hall  '-P 2yn'
_symmetry_space_group_name_H-M   'P 1 21/n 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_conform_dict_location     ftp://ftp.iucr.org/pub/cif_core.dic
_audit_conform_dict_name         cif_core.dic
_audit_conform_dict_version      2.2
_audit_creation_date             2004-08-13T14:19:33-00:00
_audit_creation_method           'WinGX routine CIF_UPDATE'
_cell_angle_alpha                90
_cell_angle_beta                 102.355(1)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   12.8500(3)
_cell_length_b                   17.4867(5)
_cell_length_c                   12.8901(2)
_cell_measurement_reflns_used    24159
_cell_measurement_temperature    173(2)
_cell_measurement_theta_max      25.028
_cell_measurement_theta_min      3.705
_cell_measurement_wavelength     0.71073
_cell_volume                     2829.38(11)
_computing_cell_refinement       'HKL Scalepack (Otwinowski & Minor 1997)'
_computing_data_collection       'Collect (Nonius BV, 1997-2000)'
_computing_data_reduction
'HKL Denzo and Scalepack (Otwinowski & Minor 1997)'
_computing_molecular_graphics    'Ortep-3 for Windows (Farrugia, 1997)'
_computing_publication_material  'WinGX publication routines (Farrugia, 1999)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1997)'
_diffrn_ambient_temperature      173(2)
_diffrn_detector                 'CCD plate'
_diffrn_measured_fraction_theta_full 0.994
_diffrn_measured_fraction_theta_max 0.994
_diffrn_measurement_device       '95mm CCD camera on \k-goniostat'
_diffrn_measurement_device_type  KappaCCD
_diffrn_measurement_method       'CCD rotation images, thick slices'
_diffrn_orient_matrix_type       'by Nonius Collect from scalepack cell'
_diffrn_orient_matrix_UB_11      0.324948E-1
_diffrn_orient_matrix_UB_12      -0.199777E-1
_diffrn_orient_matrix_UB_13      0.723735E-1
_diffrn_orient_matrix_UB_21      -0.68957E-1
_diffrn_orient_matrix_UB_22      0.83512E-2
_diffrn_orient_matrix_UB_23      0.224523E-1
_diffrn_orient_matrix_UB_31      -0.231453E-1
_diffrn_orient_matrix_UB_32      -0.529285E-1
_diffrn_orient_matrix_UB_33      -0.237746E-1
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0699
_diffrn_reflns_av_unetI/netI     0.037
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_k_max       20
_diffrn_reflns_limit_k_min       -20
_diffrn_reflns_limit_l_max       14
_diffrn_reflns_limit_l_min       -15
_diffrn_reflns_number            38836
_diffrn_reflns_theta_full        25.03
_diffrn_reflns_theta_max         25.03
_diffrn_reflns_theta_min         3.85
_diffrn_source                   'Enraf Nonius FR590'
_exptl_absorpt_coefficient_mu    5.725
_exptl_absorpt_correction_T_max  0.44
_exptl_absorpt_correction_T_min  0.3408
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
[c.f. r.h. blessing, acta cryst. (1995), a51, 33-38]
;
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.46
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prism
_exptl_crystal_F_000             1240
_exptl_crystal_size_max          0.25
_exptl_crystal_size_mid          0.15
_exptl_crystal_size_min          0.1
_refine_diff_density_max         2.694
_refine_diff_density_min         -2.468
_refine_diff_density_rms         0.115
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.048
_refine_ls_hydrogen_treatment    riding
_refine_ls_matrix_type           full
_refine_ls_number_parameters     291
_refine_ls_number_reflns         4975
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.048
_refine_ls_R_factor_all          0.0601
_refine_ls_R_factor_gt           0.0438
_refine_ls_shift/su_max          0
_refine_ls_shift/su_mean         0
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0143P)^2^+17.6625P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0807
_refine_ls_wR_factor_ref         0.0868
_reflns_number_gt                4093
_reflns_number_total             4975
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            b414462g.txt
_cod_data_source_block           (5)-aug504
_cod_original_sg_symbol_H-M      P2(1)/n
_cod_original_formula_sum        'C29 H41 N2 Tl1'
_cod_database_code               7007970