#------------------------------------------------------------------------------
#$Date: 2016-03-23 14:44:38 +0200 (Wed, 23 Mar 2016) $
#$Revision: 179304 $
#$URL: svn://www.crystallography.net/cod/cif/4/32/01/4320117.cif $
#------------------------------------------------------------------------------
#
# This file is available in the Crystallography Open Database (COD),
# http://www.crystallography.net/
#
# All data on this site have been placed in the public domain by the
# contributors.
#
data_4320117
loop_
_publ_author_name
'Kevin R. Henke'
'Aaron R. Hutchison'
'Matthew K. Krepps'
'Sean Parkin'
'David A. Atwood'
_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/[σ²(Fo²)+(0.0529P)²+0.5504P] where P=(Fo²+2Fc²)/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
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, -y, -z'
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
C1A C 0.0603(2) 1.3331(2) 0.46653(15) 0.0268(4) Uani 1 1 d . . .
C2A C -0.0307(2) 1.1638(2) 0.59305(15) 0.0256(3) Uani 1 1 d . . .
C3A C 0.2035(2) 1.3491(2) 0.65867(16) 0.0271(4) Uani 1 1 d . . .
N1A N 0.0941(2) 1.23346(17) 0.67754(13) 0.0283(3) Uani 1 1 d . . .
N2A N 0.1864(2) 1.39519(18) 0.55292(14) 0.0298(3) Uani 1 1 d . . .
H2A H 0.2602 1.4674 0.5416 0.036 Uiso 1 1 calc R . .
N3A N -0.0464(2) 1.21712(17) 0.48966(14) 0.0291(3) Uani 1 1 d . . .
H3A H -0.1290 1.1738 0.4371 0.035 Uiso 1 1 calc R . .
S1A S -0.16922(7) 1.01592(5) 0.60818(4) 0.03412(14) Uani 1 1 d . . .
S2A S 0.03458(7) 1.39590(5) 0.34123(4) 0.03631(15) Uani 1 1 d . . .
S3A S 0.36458(7) 1.43844(7) 0.75855(5) 0.04346(16) Uani 1 1 d . . .
C1B C 0.5602(2) 1.2466(2) 0.59780(16) 0.0280(4) Uani 1 1 d . . .
C2B C 0.4674(2) 1.08232(19) 0.72661(15) 0.0249(3) Uani 1 1 d . . .
C3B C 0.6993(2) 1.27046(19) 0.79154(15) 0.0255(3) Uani 1 1 d . . .
N1B N 0.5908(2) 1.15410(17) 0.81123(13) 0.0267(3) Uani 1 1 d . . .
N2B N 0.6833(2) 1.31365(17) 0.68522(13) 0.0288(3) Uani 1 1 d . . .
H2B H 0.7552 1.3870 0.6737 0.035 Uiso 1 1 calc R . .
N3B N 0.4532(2) 1.13036(17) 0.62191(13) 0.0282(3) Uani 1 1 d . . .
H3B H 0.3724 1.0845 0.5691 0.034 Uiso 1 1 calc R . .
S1B S 0.54222(8) 1.30190(7) 0.47060(4) 0.04707(18) Uani 1 1 d . . .
S2B S 0.32962(6) 0.93380(5) 0.74404(4) 0.03189(14) Uani 1 1 d . . .
S3B S 0.85867(7) 1.36593(5) 0.89131(4) 0.03603(14) Uani 1 1 d . . .
Mg Mg 0.25347(8) 1.20280(7) 1.05055(5) 0.02753(16) Uani 1 1 d . . .
O1W O 0.4819(2) 1.1776(2) 1.02628(14) 0.0439(4) Uani 1 1 d D . .
H1AW H 0.5259 1.1675 0.9629 0.066 Uiso 1 1 d RD . .
H1BW H 0.5596 1.1606 1.0803 0.066 Uiso 1 1 d RD . .
O2W O 0.0257(2) 1.21583(18) 1.09428(13) 0.0409(4) Uani 1 1 d D . .
H2AW H -0.0498 1.2336 1.0473 0.061 Uiso 1 1 d RD . .
H2BW H 0.0046 1.2590 1.1533 0.061 Uiso 1 1 d RD . .
O3W O 0.3555(2) 1.27254(19) 1.21724(13) 0.0463(4) Uani 1 1 d D . .
H3AW H 0.3594 1.2393 1.2789 0.070 Uiso 1 1 d RD . .
H3BW H 0.4383 1.3502 1.2317 0.070 Uiso 1 1 d RD . .
O4W O 0.19563(19) 1.00513(16) 1.09186(14) 0.0381(3) Uani 1 1 d D . .
H4AW H 0.1036 0.9760 1.1156 0.057 Uiso 1 1 d RD . .
H4BW H 0.2828 0.9731 1.1200 0.057 Uiso 1 1 d RD . .
O5W O 0.3085(2) 1.40049(17) 1.01079(15) 0.0448(4) Uani 1 1 d D . .
H5AW H 0.3346 1.4220 0.9427 0.067 Uiso 1 1 d RD . .
H5BW H 0.2564 1.4614 1.0384 0.067 Uiso 1 1 d RD . .
O6W O 0.14025(18) 1.12620(15) 0.88298(11) 0.0303(3) Uani 1 1 d D . .
H6AW H 0.1198 1.1673 0.8225 0.045 Uiso 1 1 d RD . .
H6BW H 0.1885 1.0607 0.8559 0.045 Uiso 1 1 d RD . .
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C .0033 .0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H .0000 .0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N .0061 .0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O .0106 .0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Mg Mg .0486 .0363 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
S S .1246 .1234 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
N2A C1A N3A 114.61(16) . . ?
N2A C1A S2A 122.95(14) . . ?
N3A C1A S2A 122.42(15) . . ?
N1A C2A N3A 118.70(17) . . ?
N1A C2A S1A 122.65(14) . . ?
N3A C2A S1A 118.65(14) . . ?
N1A C3A N2A 119.59(17) . . ?
N1A C3A S3A 122.16(14) . . ?
N2A C3A S3A 118.23(14) . . ?
C3A N1A C2A 119.56(16) . . ?
C1A N2A C3A 123.51(17) . . ?
C1A N2A H2A 118.2 . . ?
C3A N2A H2A 118.2 . . ?
C1A N3A C2A 123.93(17) . . ?
C1A N3A H3A 118.0 . . ?
C2A N3A H3A 118.0 . . ?
N2B C1B N3B 114.96(16) . . ?
N2B C1B S1B 122.42(15) . . ?
N3B C1B S1B 122.61(15) . . ?
N1B C2B N3B 119.34(17) . . ?
N1B C2B S2B 122.16(14) . . ?
N3B C2B S2B 118.49(14) . . ?
N1B C3B N2B 119.55(16) . . ?
N1B C3B S3B 122.93(14) . . ?
N2B C3B S3B 117.51(14) . . ?
C2B N1B C3B 119.47(16) . . ?
C1B N2B C3B 123.34(16) . . ?
C1B N2B H2B 118.3 . . ?
C3B N2B H2B 118.3 . . ?
C1B N3B C2B 123.31(16) . . ?
C1B N3B H3B 118.3 . . ?
C2B N3B H3B 118.3 . . ?
O5W Mg O4W 179.10(8) . . ?
O5W Mg O3W 90.24(8) . . ?
O4W Mg O3W 89.41(7) . . ?
O5W Mg O1W 93.20(8) . . ?
O4W Mg O1W 87.62(7) . . ?
O3W Mg O1W 88.97(8) . . ?
O5W Mg O6W 91.47(7) . . ?
O4W Mg O6W 88.85(7) . . ?
O3W Mg O6W 177.46(7) . . ?
O1W Mg O6W 92.81(7) . . ?
O5W Mg O2W 92.14(8) . . ?
O4W Mg O2W 87.00(7) . . ?
O3W Mg O2W 85.88(7) . . ?
O1W Mg O2W 172.59(7) . . ?
O6W Mg O2W 92.17(6) . . ?
Mg O1W H1AW 132.5 . . ?
Mg O1W H1BW 125.4 . . ?
H1AW O1W H1BW 101.6 . . ?
Mg O2W H2AW 121.9 . . ?
Mg O2W H2BW 130.9 . . ?
H2AW O2W H2BW 95.2 . . ?
Mg O3W H3AW 136.9 . . ?
Mg O3W H3BW 117.4 . . ?
H3AW O3W H3BW 103.6 . . ?
Mg O4W H4AW 117.2 . . ?
Mg O4W H4BW 116.2 . . ?
H4AW O4W H4BW 118.3 . . ?
Mg O5W H5AW 122.1 . . ?
Mg O5W H5BW 120.0 . . ?
H5AW O5W H5BW 110.2 . . ?
Mg O6W H6AW 132.3 . . ?
Mg O6W H6BW 110.2 . . ?
H6AW O6W H6BW 101.7 . . ?
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
C1A N2A 1.348(2) . ?
C1A N3A 1.351(2) . ?
C1A S2A 1.6759(19) . ?
C2A N1A 1.346(2) . ?
C2A N3A 1.387(2) . ?
C2A S1A 1.6771(19) . ?
C3A N1A 1.342(2) . ?
C3A N2A 1.381(2) . ?
C3A S3A 1.673(2) . ?
N2A H2A 0.8600 . ?
N3A H3A 0.8600 . ?
C1B N2B 1.353(2) . ?
C1B N3B 1.359(2) . ?
C1B S1B 1.6591(19) . ?
C2B N1B 1.346(2) . ?
C2B N3B 1.376(2) . ?
C2B S2B 1.6868(19) . ?
C3B N1B 1.347(2) . ?
C3B N2B 1.374(2) . ?
C3B S3B 1.6820(19) . ?
N2B H2B 0.8600 . ?
N3B H3B 0.8600 . ?
Mg O5W 2.0292(17) . ?
Mg O4W 2.0358(16) . ?
Mg O3W 2.0484(17) . ?
Mg O1W 2.0662(17) . ?
Mg O6W 2.0881(15) . ?
Mg O2W 2.1004(17) . ?
O1W H1AW 0.9088 . ?
O1W H1BW 0.9036 . ?
O2W H2AW 0.8447 . ?
O2W H2BW 0.8727 . ?
O3W H3AW 0.8323 . ?
O3W H3BW 0.8878 . ?
O4W H4AW 0.8554 . ?
O4W H4BW 0.9024 . ?
O5W H5AW 0.9060 . ?
O5W H5BW 0.9134 . ?
O6W H6AW 0.8750 . ?
O6W H6BW 0.9257 . ?
loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
N2A C3A N1A C2A 0.1(3) . . . . ?
S3A C3A N1A C2A -178.27(15) . . . . ?
N3A C2A N1A C3A -2.6(3) . . . . ?
S1A C2A N1A C3A 178.10(15) . . . . ?
N3A C1A N2A C3A -2.6(3) . . . . ?
S2A C1A N2A C3A 176.07(15) . . . . ?
N1A C3A N2A C1A 2.7(3) . . . . ?
S3A C3A N2A C1A -178.85(16) . . . . ?
N2A C1A N3A C2A 0.0(3) . . . . ?
S2A C1A N3A C2A -178.72(15) . . . . ?
N1A C2A N3A C1A 2.6(3) . . . . ?
S1A C2A N3A C1A -178.05(15) . . . . ?
N3B C2B N1B C3B -0.9(3) . . . . ?
S2B C2B N1B C3B 178.57(14) . . . . ?
N2B C3B N1B C2B -0.5(3) . . . . ?
S3B C3B N1B C2B -179.23(14) . . . . ?
N3B C1B N2B C3B -1.1(3) . . . . ?
S1B C1B N2B C3B 179.26(15) . . . . ?
N1B C3B N2B C1B 1.6(3) . . . . ?
S3B C3B N2B C1B -179.60(16) . . . . ?
N2B C1B N3B C2B -0.4(3) . . . . ?
S1B C1B N3B C2B 179.27(15) . . . . ?
N1B C2B N3B C1B 1.4(3) . . . . ?
S2B C2B N3B C1B -178.13(15) . . . . ?
