Chemistry of 2,4,6-Trimercapto-1,3,5-triazine (TMT): Acid Dissociation Constants and Group 2 Complexes
Kevin R. Henke; Aaron R. Hutchison; Matthew K. Krepps; Sean Parkin; David A. Atwood; Inorganic Chemistry 40 (2001) 4443–4447; doi:10.1021/ic0103188

data_4320117
_publ_section_title
;
 Chemistry of 2,4,6-Trimercapto-1,3,5-triazine (TMT): Acid Dissociation
 Constants and Group 2 Complexes
;
_journal_name_full               'Inorganic Chemistry'
_journal_page_first              4443
_journal_page_last               4447
_journal_paper_doi               10.1021/ic0103188
_journal_volume                  40
_journal_year                    2001
_chemical_formula_sum            'C6 H16 Mg N6 O6 S6'
_chemical_formula_weight         484.92
_chemical_name_systematic
;
  ?
;
_space_group_IT_number           2
_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                93.8700(10)
_cell_angle_beta                 99.1040(10)
_cell_angle_gamma                104.9630(10)
_cell_formula_units_Z            2
_cell_length_a                   8.4196(5)
_cell_length_b                   10.0559(6)
_cell_length_c                   12.0154(7)
_cell_measurement_temperature    298(2)
_cell_volume                     964.15(10)
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      298(2)
_diffrn_measured_fraction_theta_full .943
_diffrn_measured_fraction_theta_max .943
_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  0.0998
_diffrn_reflns_av_sigmaI/netI    0.0584
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_h_min       -6
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_l_max       12
_diffrn_reflns_limit_l_min       -15
_diffrn_reflns_number            5979
_diffrn_reflns_theta_full        27.50
_diffrn_reflns_theta_max         27.50
_diffrn_reflns_theta_min         1.73
_exptl_absorpt_coefficient_mu    0.778
_exptl_absorpt_correction_type   none
_exptl_crystal_density_diffrn    1.670
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             500
_refine_diff_density_max         .675
_refine_diff_density_min         -.540
_refine_diff_density_rms         .102
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.099
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     227
_refine_ls_number_reflns         4174
_refine_ls_number_restraints     18
_refine_ls_restrained_S_all      1.122
_refine_ls_R_factor_all          0.0479
_refine_ls_R_factor_gt           0.0407
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0529P)^2^+0.5504P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1070
_refine_ls_wR_factor_ref         0.1113
_reflns_number_gt                3931
_reflns_number_total             4174
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ic0103188_1.cif
_cod_data_source_block           heli5_Mg(H2TMT)2-5water(4)
_cod_database_code               4320117