#------------------------------------------------------------------------------
#$Date: 2016-02-18 14:25:00 +0200 (Thu, 18 Feb 2016) $
#$Revision: 176728 $
#$URL: svn://www.crystallography.net/cod/cif/8/10/12/8101212.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_8101212
loop_
_publ_author_name
'Gencheva, G.'
'Bontchev, P. R.'
'Sander, J.'
'Hegetschweiler, K.'
_publ_section_title
;
Crystal structure of tetrakis(1,3,5-triammonio-1,3,5-trideoxy-cis-
inositol) decachloride hexachloroplatinate hexahydrate, (H₃taci)
₄[PtCl₆]Cl₁₀ · 6H₂O, two different forms of (H₃taci)^3+
^ in one crystal
;
_journal_issue                   1
_journal_name_full
'Zeitschrift für Kristallographie - New Crystal Structures'
_journal_page_first              183
_journal_page_last               185
_journal_volume                  215
_journal_year                    2000
_chemical_formula_structural     '(H3 taci)4 [PtCl6] Cl10 ^.^6H2 O'
_chemical_formula_sum            'C24 H84 Cl16 N12 O18 Pt'
_chemical_formula_weight         1591.32
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2yn'
_symmetry_space_group_name_H-M   'P 1 21/n 1'
_cell_angle_alpha                90.00
_cell_angle_beta                 101.57(3)
_cell_angle_gamma                90.00
_cell_formula_units_Z            2
_cell_length_a                   15.057(3)
_cell_length_b                   8.669(2)
_cell_length_c                   22.840(5)
_cell_measurement_temperature    293(2)
_cell_volume                     2920.7(11)
_diffrn_ambient_temperature      293(2)
_exptl_crystal_density_diffrn    1.809
_cod_original_sg_symbol_H-M      'P 21/n'
_cod_database_code               8101212
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x+1/2, y+1/2, -z+1/2'
'-x, -y, -z'
'x-1/2, -y-1/2, z-1/2'
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_Wyckoff_symbol
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
Pt Pt 0.5000 0.0000 0.0000 0.01654(9) Uani 1 2 d d S . .
Cl1 Cl 0.51814(6) -0.05573(12) 0.10099(4) 0.0260(2) Uani 1 4 e d . . .
Cl2 Cl 0.65528(6) 0.03368(12) 0.01157(4) 0.0290(2) Uani 1 4 e d . . .
Cl3 Cl 0.48433(7) 0.25942(11) 0.02123(4) 0.0289(2) Uani 1 4 e d . . .
Cl4 Cl 0.33345(7) 0.51572(11) 0.08856(4) 0.0278(2) Uani 1 4 e d . . .
Cl5 Cl 0.06771(7) 0.48530(11) 0.12565(6) 0.0383(3) Uani 1 4 e d . . .
Cl6 Cl 0.49312(6) 0.73807(11) 0.23505(4) 0.0263(2) Uani 1 4 e d . . .
Cl7 Cl 0.51781(7) 0.28582(12) 0.22334(4) 0.0309(2) Uani 1 4 e d . . .
Cl8 Cl 0.89895(8) 0.15294(14) 0.01525(5) 0.0441(3) Uani 1 4 e d . . .
O1 O 0.33288(19) 0.9693(3) 0.21807(12) 0.0234(6) Uani 1 4 e d . . .
O2 O 0.20539(19) 1.2316(3) 0.18106(12) 0.0231(6) Uani 1 4 e d . . .
O3 O 0.14625(19) 0.9340(3) 0.22984(11) 0.0232(6) Uani 1 4 e d . . .
N1 N 0.2417(2) 0.6750(3) 0.19391(13) 0.0229(7) Uani 1 4 e d . . .
H1A H 0.2910 0.6309 0.1854 0.034 Uiso 1 4 e calc R . .
H1B H 0.1962 0.6076 0.1879 0.034 Uiso 1 4 e calc R . .
H1C H 0.2531 0.7048 0.2320 0.034 Uiso 1 4 e calc R . .
N2 N 0.0299(2) 1.1099(4) 0.14106(13) 0.0239(7) Uani 1 4 e d . . .
H2A H -0.0150 1.0431 0.1410 0.036 Uiso 1 4 e calc R . .
H2B H 0.0118 1.1826 0.1138 0.036 Uiso 1 4 e calc R . .
H2C H 0.0453 1.1532 0.1770 0.036 Uiso 1 4 e calc R . .
N3 N 0.3484(2) 1.1658(4) 0.12612(14) 0.0263(7) Uani 1 4 e d . . .
H3A H 0.3977 1.1152 0.1209 0.039 Uiso 1 4 e calc R . .
H3B H 0.3580 1.2052 0.1628 0.039 Uiso 1 4 e calc R . .
H3C H 0.3364 1.2416 0.0995 0.039 Uiso 1 4 e calc R . .
C1 C 0.2982(2) 0.9183(4) 0.15886(15) 0.0184(8) Uani 1 4 e d . . .
H1 H 0.3462 0.8624 0.1445 0.022 Uiso 1 4 e calc R . .
C2 C 0.2165(2) 0.8114(4) 0.15473(15) 0.0180(8) Uani 1 4 e d . . .
H2 H 0.2006 0.7739 0.1135 0.022 Uiso 1 4 e calc R . .
C3 C 0.1320(2) 0.8892(4) 0.16903(15) 0.0190(8) Uani 1 4 e d . . .
H3 H 0.0815 0.8160 0.1609 0.023 Uiso 1 4 e calc R . .
C4 C 0.1093(2) 1.0277(4) 0.12679(16) 0.0189(8) Uani 1 4 e d . . .
H4 H 0.0915 0.9873 0.0860 0.023 Uiso 1 4 e calc R . .
C5 C 0.1859(2) 1.1428(4) 0.12709(15) 0.0188(8) Uani 1 4 e d . . .
H5 H 0.1675 1.2139 0.0935 0.023 Uiso 1 4 e calc R . .
C6 C 0.2701(2) 1.0574(4) 0.11806(15) 0.0192(8) Uani 1 4 e d . . .
H6 H 0.2589 1.0206 0.0767 0.023 Uiso 1 4 e calc R . .
O4 O 0.71747(19) 0.6908(3) 0.19529(14) 0.0249(6) Uani 1 4 e d . . .
O5 O 0.8807(2) 0.5837(4) 0.14251(13) 0.0264(7) Uani 1 4 e d . . .
O6 O 0.7016(2) 0.6792(3) 0.07458(13) 0.0264(7) Uani 1 4 e d . . .
N4 N 0.8519(2) 0.4824(3) 0.24915(14) 0.0226(7) Uani 1 4 e d . . .
H4A H 0.9024 0.4268 0.2528 0.034 Uiso 1 4 e calc R . .
H4B H 0.8274 0.4679 0.2811 0.034 Uiso 1 4 e calc R . .
H4C H 0.8650 0.5818 0.2462 0.034 Uiso 1 4 e calc R . .
N5 N 0.5488(2) 0.5677(4) 0.12607(14) 0.0265(7) Uani 1 4 e d . . .
H5A H 0.5258 0.5464 0.1581 0.040 Uiso 1 4 e calc R . .
H5B H 0.5103 0.5367 0.0934 0.040 Uiso 1 4 e calc R . .
H5C H 0.5576 0.6690 0.1241 0.040 Uiso 1 4 e calc R . .
N6 N 0.8113(2) 0.4676(4) 0.03167(14) 0.0279(8) Uani 1 4 e d . . .
H6A H 0.8619 0.4126 0.0344 0.042 Uiso 1 4 e calc R . .
H6B H 0.8250 0.5675 0.0342 0.042 Uiso 1 4 e calc R . .
H6C H 0.7746 0.4485 -0.0032 0.042 Uiso 1 4 e calc R . .
C7 C 0.7006(2) 0.5300(4) 0.18901(16) 0.0190(8) Uani 1 4 e d . . .
H7 H 0.6710 0.4989 0.2216 0.023 Uiso 1 4 e calc R . .
C8 C 0.6366(2) 0.4862(4) 0.13046(17) 0.0206(8) Uani 1 4 e d . . .
H8 H 0.6251 0.3751 0.1313 0.025 Uiso 1 4 e calc R . .
C9 C 0.6789(3) 0.5203(4) 0.07619(17) 0.0214(8) Uani 1 4 e d . . .
H9 H 0.6361 0.4926 0.0395 0.026 Uiso 1 4 e calc R . .
C10 C 0.7652(2) 0.4241(4) 0.08127(15) 0.0215(8) Uani 1 4 e d . . .
H10 H 0.7477 0.3153 0.0763 0.026 Uiso 1 4 e calc R . .
C11 C 0.8337(2) 0.4414(4) 0.14104(16) 0.0207(8) Uani 1 4 e d . . .
H11 H 0.8778 0.3571 0.1444 0.025 Uiso 1 4 e calc R . .
C12 C 0.7864(2) 0.4332(4) 0.19447(15) 0.0205(8) Uani 1 4 e d . . .
H12 H 0.7703 0.3253 0.1998 0.025 Uiso 1 4 e calc R . .
O7 O 0.9047(3) 0.7781(6) 0.0269(2) 0.0635(12) Uani 1 4 e d . . .
O8 O 0.7326(3) 0.0661(4) 0.15617(17) 0.0375(8) Uani 1 4 e d . . .
O9 O 0.8888(2) 0.9074(4) 0.15101(18) 0.0407(8) Uani 1 4 e d . . .
H90 H 0.375(3) 0.921(5) 0.2272(18) 0.025(13) Uiso 1 4 e d . . .
H91 H 0.729(3) 0.714(5) 0.1701(19) 0.019(14) Uiso 1 4 e d . . .
H92 H 0.107(3) 0.905(5) 0.242(2) 0.035(14) Uiso 1 4 e d . . .
H93 H 0.677(3) 0.719(5) 0.051(2) 0.034(16) Uiso 1 4 e d . . .
H94 H 0.180(3) 0.298(5) 0.1750(19) 0.021(14) Uiso 1 4 e d . . .
H95 H -0.083(3) 0.569(6) 0.140(2) 0.030(19) Uiso 1 4 e d . . .
H84 H 0.609(3) 0.349(5) 0.4765(19) 0.009(13) Uiso 1 4 e d . . .
H85 H 0.722(5) 0.520(7) 0.347(3) 0.08(3) Uiso 1 4 e d . . .
H86 H 0.594(5) 0.362(8) 0.313(3) 0.11(3) Uiso 1 4 e d . . .
H87 H 0.795(3) 0.549(6) 0.369(2) 0.025(16) Uiso 1 4 e d . . .
H88 H 0.619(4) 0.349(6) 0.376(2) 0.051(18) Uiso 1 4 e d . . .
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
Pt Cl2 2.3180(10) 3_655 ?
Pt Cl2 2.3181(10) . ?
Pt Cl1 2.3185(10) . ?
Pt Cl1 2.3185(10) 3_655 ?
Pt Cl3 2.3225(10) . ?
Pt Cl3 2.3225(10) 3_655 ?
O1 C1 1.419(4) . ?
O2 C5 1.433(4) . ?
O3 C3 1.416(4) . ?
N1 C2 1.485(4) . ?
N2 C4 1.483(4) . ?
N3 C6 1.490(5) . ?
C1 C2 1.528(5) . ?
C1 C6 1.531(5) . ?
C2 C3 1.532(5) . ?
C3 C4 1.535(5) . ?
C4 C5 1.524(5) . ?
C5 C6 1.518(5) . ?
O4 C7 1.419(5) . ?
O5 C11 1.419(5) . ?
O6 C9 1.421(5) . ?
N4 C12 1.490(5) . ?
N5 C8 1.485(5) . ?
N6 C10 1.490(5) . ?
C7 C12 1.525(5) . ?
C7 C8 1.531(5) . ?
C8 C9 1.532(5) . ?
C9 C10 1.528(5) . ?
C10 C11 1.544(5) . ?
C11 C12 1.533(5) . ?
