#------------------------------------------------------------------------------
#$Date: 2014-02-06 09:57:56 +0000 (Thu, 06 Feb 2014) $
#$Revision: 100566 $
#$URL: svn://www.crystallography.net/cod/cif/8/10/16/8101642.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_8101642
loop_
_publ_author_name
'Delafontaine, Jean-Marc.'
'Julien, Ren\'e.'
'Mazurier, Alain.'
'Tomas, Alain.'
'Legendre, Bernard.'
_publ_section_title
;
Crystal structure of 4-azaoctane-1,8-diammonium hexachloroplatinate(IV),
 HCl solvate
;
_journal_name_full
'Zeitschrift f\"ur Kristallographie - New Crystal Structures'
_journal_volume                  213
_journal_year                    1998
_chemical_formula_moiety         'C7 H22 Pt Cl17 N3'
_chemical_formula_sum            'C7 H22 Cl17 N3 Pt'
_chemical_formula_weight         591.53
_symmetry_cell_setting           orthorhombic
_symmetry_space_group_name_H-M   'P 21 21 21'
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_formula_units_Z            4.00
_cell_length_a                   7.998(6)
_cell_length_b                   12.332(9)
_cell_length_c                   18.619(3)
_cell_measurement_temperature    294
_cell_volume                     1836.4(2)
_exptl_crystal_density_diffrn    '2.14 g.cm^-3^'
_exptl_crystal_density_meas      '2.16(2) g.cm^-3^'
_refine_ls_R_factor_obs          0.059
_refine_ls_wR_factor_obs         0.045
_[local]_cod_chemical_formula_sum_orig 'C7 H22 Pt Cl17 N3'
_cod_database_code               8101642
loop_
_symmetry_equiv_pos_as_xyz
x,y,z
x+1/2,-y+1/2,-z
-x,y+1/2,-z+1/2
-x+1/2,-y,z+1/2
loop_
_atom_site_aniso_label
_atom_site_aniso_U_11
_atom_site_aniso_U_22
_atom_site_aniso_U_33
_atom_site_aniso_U_23
_atom_site_aniso_U_13
_atom_site_aniso_U_12
PT1 0.0359(2) 0.0361(2) 0.0363(2) -0.0021(2) 0.0018(2) 0.0026(2)
CL1 0.050(2) 0.067(2) 0.077(2) -0.001(2) -0.016(2) -0.007(2)
CL2 0.052(2) 0.045(1) 0.060(2) 0.012(1) 0.005(2) 0.005(2)
CL3 0.056(2) 0.058(2) 0.083(3) -0.009(2) -0.023(2) -0.005(2)
CL4 0.078(2) 0.067(2) 0.054(2) -0.005(2) 0.016(2) 0.030(2)
CL5 0.079(3) 0.048(2) 0.075(2) 0.016(2) -0.008(2) -0.001(2)
CL6 0.072(2) 0.078(2) 0.054(2) -0.014(2) 0.024(2) 0.001(2)
CL7 0.062(2) 0.059(2) 0.056(2) 0.009(1) 0.011(2) 0.012(2)
N1 0.047(6) 0.080(8) 0.056(7) -0.010(7) -0.006(5) 0.010(6)
N5 0.09(1) 0.16(2) 0.11(1) -0.01(2) -0.02(1) 0.03(1)
N10 0.054(7) 0.048(6) 0.067(7) 0.009(6) -0.000(6) -0.009(6)
C2 0.030(6) 0.037(6) 0.09(1) -0.010(7) -0.005(6) 0.000(5)
C3 0.057(7) 0.081(9) 0.062(7) -0.010(8) 0.01(1) 0.003(8)
C4 0.07(1) 0.14(2) 0.058(9) 0.00(1) -0.000(8) 0.00(1)
C6 0.08(1) 0.047(7) 0.076(9) -0.015(9) -0.001(8) -0.00(1)
C7 0.09(1) 0.056(9) 0.074(9) -0.027(7) 0.03(1) -0.01(1)
C8 0.07(1) 0.09(1) 0.08(1) -0.00(1) -0.01(1) 0.02(1)
C9 0.10(2) 0.12(2) 0.09(1) -0.04(1) -0.02(1) 0.02(1)
loop_
_atom_site_label
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_occupancy
_atom_site_thermal_displace_type
PT1 0.9325 0.0439 0.6652 0.0360 1.0000 Uani
CL1 0.6896(5) -0.0161(3) 0.6094(2) 0.0619 1.0000 Uani
CL2 0.9563(4) -0.1206(3) 0.7258(2) 0.0507 1.0000 Uani
CL3 1.1750(5) 0.1078(3) 0.7197(2) 0.0613 1.0000 Uani
CL4 0.7713(5) 0.1078(3) 0.7586(2) 0.0592 1.0000 Uani
CL5 0.9075(6) 0.2059(3) 0.6036(2) 0.0639 1.0000 Uani
CL6 1.0926(5) -0.0269(3) 0.5723(2) 0.0627 1.0000 Uani
CL7 0.5485(5) 0.1957(3) 0.9139(2) 0.0571 1.0000 Uani
N1 0.370(1) -0.131(1) 0.7047(6) 0.0586 1.0000 Uani
N5 0.693(2) -0.149(2) 0.908(1) 0.1117 1.0000 Uani
N10 1.167(2) 0.2403(9) 0.9243(7) 0.0549 1.0000 Uani
C2 0.478(1) -0.161(1) 0.7677(8) 0.0454 1.0000 Uani
C3 0.425(2) -0.106(1) 0.8349(8) 0.0645 1.0000 Uani
C4 0.503(2) -0.152(2) 0.902(1) 0.0835 1.0000 Uani
C6 0.744(2) -0.041(1) 0.9287(9) 0.0640 1.0000 Uani
C7 0.932(3) -0.025(1) 0.9242(9) 0.0657 1.0000 Uani
C8 0.959(3) 0.093(2) 0.934(1) 0.0776 1.0000 Uani
C9 1.134(3) 0.121(2) 0.923(1) 0.0935 1.0000 Uani
H11 0.408(1) -0.168(1) 0.6614(6) 0.10(1) 1.0000 Uiso
H12 0.257(1) -0.152(1) 0.7140(6) 0.10(1) 1.0000 Uiso
H13 0.374(1) -0.054(1) 0.6961(6) 0.10(1) 1.0000 Uiso
H21 0.475(1) -0.238(1) 0.7752(8) 0.07(1) 1.0000 Uiso
H22 0.591(1) -0.139(1) 0.7567(8) 0.07(1) 1.0000 Uiso
H31 0.453(2) -0.030(1) 0.8312(8) 0.09(1) 1.0000 Uiso
H32 0.306(2) -0.113(1) 0.8390(8) 0.09(1) 1.0000 Uiso
H41 0.460(2) -0.112(2) 0.942(1) 0.11(1) 1.0000 Uiso
H42 0.469(2) -0.226(2) 0.906(1) 0.11(1) 1.0000 Uiso
H52 0.759(2) -0.197(2) 0.938(1) 0.13(1) 1.0000 Uiso
H61 0.706(2) -0.027(1) 0.9768(9) 0.09(1) 1.0000 Uiso
H62 0.695(2) 0.011(1) 0.8967(9) 0.09(1) 1.0000 Uiso
H71 0.984(3) -0.061(1) 0.9642(9) 0.10(1) 1.0000 Uiso
H72 0.979(3) -0.052(1) 0.8802(9) 0.10(1) 1.0000 Uiso
H81 0.925(3) 0.113(2) 0.981(1) 0.11(1) 1.0000 Uiso
H82 0.892(3) 0.131(2) 0.899(1) 0.11(1) 1.0000 Uiso
H91 1.199(3) 0.088(2) 0.960(1) 0.11(1) 1.0000 Uiso
H92 1.169(3) 0.094(2) 0.877(1) 0.11(1) 1.0000 Uiso
H101 1.283(2) 0.2557(9) 0.9172(7) 0.08(1) 1.0000 Uiso
H102 1.132(2) 0.2678(9) 0.9701(7) 0.08(1) 1.0000 Uiso
H103 1.102(2) 0.2744(9) 0.8870(7) 0.08(1) 1.0000 Uiso
loop_
_geom_angle_atom_site_label_1
_geom_angle_site_symmetry_1
_geom_angle_atom_site_label_2
_geom_angle_site_symmetry_2
_geom_angle_atom_site_label_3
_geom_angle_site_symmetry_3
_geom_angle
_geom_angle_publ_flag
CL1 . PT1 . CL2 . 90.4(1) no
CL1 . PT1 . CL3 . 178.7(1) no
CL2 . PT1 . CL3 . 90.9(1) no
CL1 . PT1 . CL4 . 88.8(2) no
CL2 . PT1 . CL4 . 88.7(1) no
CL3 . PT1 . CL4 . 91.2(2) no
CL1 . PT1 . CL5 . 88.9(1) no
CL2 . PT1 . CL5 . 179.2(1) no
CL3 . PT1 . CL5 . 89.8(2) no
CL4 . PT1 . CL5 . 91.8(1) no
CL1 . PT1 . CL6 . 90.4(2) no
CL2 . PT1 . CL6 . 89.4(1) no
CL3 . PT1 . CL6 . 89.6(2) no
CL4 . PT1 . CL6 . 177.9(2) no
CL5 . PT1 . CL6 . 90.1(2) no
C2 . N1 . H11 . 110.9(7) no
C2 . N1 . H12 . 109.7(7) no
H11 . N1 . H12 . 108.30 no
C2 . N1 . H13 . 110.7(7) no
H11 . N1 . H13 . 108.18 no
H12 . N1 . H13 . 109.02 no
C4 . N5 . C6 . 108.8(19) no
C4 . N5 . H52 . 125.1(14) no
C6 . N5 . H52 . 104.0(11) no
C9 . N10 . H101 . 111.3(10) no
C9 . N10 . H102 . 108.1(11) no
H101 . N10 . H102 . 109.48 no
C9 . N10 . H103 . 109.0(10) no
H101 . N10 . H103 . 109.48 no
H102 . N10 . H103 . 109.48 no
N1 . C2 . C3 . 112.4(11) no
N1 . C2 . H21 . 109.8(7) no
C3 . C2 . H21 . 108.8(8) no
N1 . C2 . H22 . 107.6(7) no
C3 . C2 . H22 . 108.8(8) no
H21 . C2 . H22 . 109.47 no
C2 . C3 . C4 . 114.0(13) no
C2 . C3 . H31 . 108.2(8) no
C4 . C3 . H31 . 109.2(12) no
C2 . C3 . H32 . 107.9(8) no
C4 . C3 . H32 . 108.0(10) no
H31 . C3 . H32 . 109.47 no
N5 . C4 . C3 . 117.6(18) no
N5 . C4 . H41 . 107.1(12) no
C3 . C4 . H41 . 107.2(10) no
N5 . C4 . H42 . 107.3(15) no
C3 . C4 . H42 . 108.0(12) no
H41 . C4 . H42 . 109.47 no
N5 . C6 . C7 . 112.6(15) no
N5 . C6 . H61 . 108.6(11) no
C7 . C6 . H61 . 110.2(9) no
N5 . C6 . H62 . 109.8(11) no
C7 . C6 . H62 . 106.2(10) no
H61 . C6 . H62 . 109.47 no
C6 . C7 . C8 . 105.1(17) no
C6 . C7 . H71 . 109.0(10) no
C8 . C7 . H71 . 107.4(12) no
C6 . C7 . H72 . 112.8(9) no
C8 . C7 . H72 . 112.8(11) no
H71 . C7 . H72 . 109.47 no
C7 . C8 . C9 . 111.0(19) no
C7 . C8 . H81 . 109.4(11) no
C9 . C8 . H81 . 109.1(13) no
C7 . C8 . H82 . 108.8(12) no
C9 . C8 . H82 . 109.2(14) no
H81 . C8 . H82 . 109.47 no
N10 . C9 . C8 . 113.9(18) no
N10 . C9 . H91 . 108.4(10) no
C8 . C9 . H91 . 108.7(14) no
N10 . C9 . H92 . 107.8(11) no
C8 . C9 . H92 . 108.5(13) no
H91 . C9 . H92 . 109.47 no
loop_
_geom_bond_atom_site_label_1
_geom_bond_site_symmetry_1
_geom_bond_atom_site_label_2
_geom_bond_site_symmetry_2
_geom_bond_distance
_geom_bond_publ_flag
PT1 . CL1 . 2.324(3) yes
PT1 . CL2 . 2.330(3) yes
PT1 . CL3 . 2.327(4) yes
PT1 . CL4 . 2.304(3) yes
PT1 . CL5 . 2.313(3) yes
PT1 . CL6 . 2.323(3) yes
N1 . C2 . 1.50(2) yes
N1 . H11 . 0.97 no
N1 . H12 . 0.96 no
N1 . H13 . 0.96 no
N5 . C4 . 1.52(3) yes
N5 . C6 . 1.45(3) yes
N5 . H52 . 0.97 no
N10 . C9 . 1.49(3) yes
N10 . H101 . 0.96 no
N10 . H102 . 0.96 no
N10 . H103 . 0.96 no
C2 . C3 . 1.48(2) yes
C2 . H21 . 0.96 no
C2 . H22 . 0.96 no
C3 . C4 . 1.51(2) yes
C3 . H31 . 0.96 no
C3 . H32 . 0.96 no
C4 . H41 . 0.96 no
C4 . H42 . 0.96 no
C6 . C7 . 1.52(3) yes
C6 . H61 . 0.96 no
C6 . H62 . 0.96 no
C7 . C8 . 1.48(2) yes
C7 . H71 . 0.96 no
C7 . H72 . 0.96 no
C8 . C9 . 1.46(3) yes
C8 . H81 . 0.96 no
C8 . H82 . 0.96 no
C9 . H91 . 0.96 no
C9 . H92 . 0.96 no