A Monomeric Thallium(I) Amide in the Solid State: Synthesis and Structure of TlN(Me)Ar^Mes~2~^ (Ar^Mes~2~^= C~6~H~3~-2,6-Mes~2~)
Robert J. Wright; Marcin Brynda; Philip P. Power; Inorganic Chemistry 44 (2005) 3368–3370; doi:10.1021/ic0500255

data_1100776
_publ_section_title
;
 A Monomeric Thallium(I) Amide in the Solid State: Synthesis and Structure
 of TlN(Me)Ar^Mes~2~^ (Ar^Mes~2~^= C~6~H~3~-2,6-Mes~2~)
;
_journal_name_full               'Inorganic Chemistry'
_journal_page_first              3368
_journal_page_last               3370
_journal_paper_doi               10.1021/ic0500255
_journal_volume                  44
_journal_year                    2005
_chemical_formula_sum            'C25.75 H30 N O0.25 Tl'
_chemical_formula_weight         561.88
_chemical_name_common            J*N(Me)Tl
_chemical_name_systematic        ?
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2ybc'
_symmetry_space_group_name_H-M   'P 1 21/c 1'
_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                 110.8800(10)
_cell_angle_gamma                90.00
_cell_formula_units_Z            8
_cell_length_a                   14.0469(8)
_cell_length_b                   23.9451(13)
_cell_length_c                   14.2106(8)
_cell_measurement_reflns_used    13010
_cell_measurement_temperature    90(2)
_cell_measurement_theta_max      31.354
_cell_measurement_theta_min      2.301
_cell_volume                     4465.9(4)
_computing_cell_refinement       'SAINT (7.06a) (Bruker, 2004)'
_computing_data_collection       'Bruker SMART'
_computing_data_reduction        'SAINT (7.06a) (Bruker, 2004)'
_computing_molecular_graphics    'SHELXTL 5.1, XP (Sheldrick, 1994)'
_computing_publication_material  SHELXL97
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      90(2)
_diffrn_detector_area_resol_mean 8.3
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measurement_device_type  'Bruker SMART 1000'
_diffrn_measurement_method       '\w and \f'
_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  0.0523
_diffrn_reflns_av_sigmaI/netI    0.0458
_diffrn_reflns_limit_h_max       19
_diffrn_reflns_limit_h_min       -19
_diffrn_reflns_limit_k_max       33
_diffrn_reflns_limit_k_min       -33
_diffrn_reflns_limit_l_max       19
_diffrn_reflns_limit_l_min       -19
_diffrn_reflns_number            57024
_diffrn_reflns_theta_full        30.00
_diffrn_reflns_theta_max         30.00
_diffrn_reflns_theta_min         1.70
_diffrn_standards_number         '50 frames remeasured'
_exptl_absorpt_coefficient_mu    7.245
_exptl_absorpt_correction_T_max  0.3182
_exptl_absorpt_correction_T_min  0.1386
_exptl_absorpt_correction_type   empirical
_exptl_absorpt_process_details   'SADABS 2.10 (Sheldrick, 2003) '
_exptl_crystal_colour            orange
_exptl_crystal_density_diffrn    1.671
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             2196
_exptl_crystal_size_max          0.45
_exptl_crystal_size_mid          0.21
_exptl_crystal_size_min          0.20
_refine_diff_density_max         1.663
_refine_diff_density_min         -1.129
_refine_diff_density_rms         0.167
_refine_ls_extinction_coef       0.00001
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.035
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     528
_refine_ls_number_reflns         13010
_refine_ls_number_restraints     6
_refine_ls_restrained_S_all      1.034
_refine_ls_R_factor_all          0.0566
_refine_ls_R_factor_gt           0.0301
_refine_ls_shift/su_max          0.005
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0344P)^2^+0.7610P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0663
_refine_ls_wR_factor_ref         0.0728
_reflns_number_gt                9882
_reflns_number_total             13010
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ic0500255si20050107_043931.cif
_cod_data_source_block           rjw47ff
_cod_depositor_comments
;
 Marking atoms 'CNT1' and 'CNT2' as dummy atoms.

 Antanas Vaitkus,
 2017-02-19
;
_cod_original_sg_symbol_H-M      'P 21/c'
_cod_original_formula_sum        'C51.50 H60 N2 O0.50 Tl2'
_cod_database_code               1100776