[Tl(III)(dota)](-): An Extraordinarily Robust Macrocyclic Complex.
Fodor, Tamás; Bányai, István; Bényei, Attila; Platas-Iglesias, Carlos; Purgel, Mihály; Horváth, Gábor L; Zékány, László; Tircsó, Gyula; Tóth, Imre; Inorganic chemistry 54 (2015) 5426–5437; doi:10.1021/acs.inorgchem.5b00458

data_4342862
_publ_section_title
;
 [Tl(III)(dota)](-): An Extraordinarily Robust Macrocyclic Complex.
;
_journal_issue                   11
_journal_name_full               'Inorganic chemistry'
_journal_page_first              5426
_journal_page_last               5437
_journal_paper_doi               10.1021/acs.inorgchem.5b00458
_journal_volume                  54
_journal_year                    2015
_chemical_formula_moiety         'C16 H24 N4 O8 Tl1, C H6 N3, H2 O'
_chemical_formula_sum            'C17 H32 N7 O9 Tl'
_chemical_formula_weight         682.86
_chemical_name_systematic
;
 ?
;
_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_Hall           '-P 1'
_space_group_name_H-M_alt        'P -1'
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_atom_sites_solution_hydrogens   mixed
_audit_creation_date             2014-02-11T21:23:28-00:00
_audit_creation_method           'WinGX routine CIF_UPDATE'
_cell_angle_alpha                91.010(10)
_cell_angle_beta                 90.86(4)
_cell_angle_gamma                107.31(6)
_cell_formula_units_Z            2
_cell_length_a                   7.498(10)
_cell_length_b                   12.406(5)
_cell_length_c                   12.800(4)
_cell_measurement_reflns_used    25
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      15.3
_cell_measurement_theta_min      6.4
_cell_volume                     1136.3(17)
_computing_molecular_graphics    'Ortep-3 for Windows (Farrugia, 1997)'
_computing_publication_material  'WinGX publication routines (Farrugia, 1999)'
_computing_structure_refinement  'SHELXL-2013 (Sheldrick, 2013)'
_computing_structure_solution    'SIR92 (Giacovazzo et al, 1993)'
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.995
_diffrn_measurement_device       'Enraf-Nonius MACH3'
_diffrn_measurement_method       omega-theta-scans
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0462
_diffrn_reflns_laue_measured_fraction_full 0.999
_diffrn_reflns_laue_measured_fraction_max 0.995
_diffrn_reflns_limit_h_max       9
_diffrn_reflns_limit_h_min       -3
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_l_max       15
_diffrn_reflns_limit_l_min       -15
_diffrn_reflns_number            4909
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.995
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         26.011
_diffrn_reflns_theta_min         2.846
_diffrn_standards_decay_%        10
_diffrn_standards_interval_count 182
_diffrn_standards_interval_time  109
_diffrn_standards_number         3
_exptl_absorpt_coefficient_mu    7.172
_exptl_absorpt_correction_T_max  0.9874
_exptl_absorpt_correction_T_min  0.5562
_exptl_absorpt_correction_type   psi-scan
_exptl_absorpt_process_details
;
North A.C.T., Phillips D.C. & Mathews F.S. (1968) Acta. Cryst. A24, 351
        Number of psi-scan sets used was   3
        Theta correction was applied.
        Averaged transmission function was used.
        Fourier smoothing - Window value   5
;
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.996
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prism
_exptl_crystal_F_000             672
_exptl_crystal_size_max          0.45
_exptl_crystal_size_mid          0.25
_exptl_crystal_size_min          0.25
_refine_diff_density_max         3.575
_refine_diff_density_min         -4.053
_refine_diff_density_rms         0.303
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.089
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     331
_refine_ls_number_reflns         4464
_refine_ls_number_restraints     19
_refine_ls_restrained_S_all      1.087
_refine_ls_R_factor_all          0.0624
_refine_ls_R_factor_gt           0.0573
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0992P)^2^+10.8511P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_ref         0.1557
_reflns_number_gt                4117
_reflns_number_total             4464
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            ic5b00458_si_001.cif
_cod_data_source_block           TlDOTA
_cod_depositor_comments          'Adding full bibliography for 4342862.cif.'
_cod_database_code               4342862