#------------------------------------------------------------------------------
#$Date: 2011-09-17 23:27:16 +0300 (Sat, 17 Sep 2011) $
#$Revision: 26029 $
#$URL: file:///home/coder/svn-repositories/cod/cif/2/2100235.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_2100235
_journal_name_full               'Acta Crystallographica, Section B'
_journal_page_first              46
_journal_page_last               57
_journal_volume                  61
_journal_year                    2005
_chemical_formula_moiety         C6H14N2.C6H6O2
_chemical_formula_sum            'C12 H20 N2 O2'
_chemical_formula_weight         224.30
_chemical_name_common            Quinol:dimethylpiperazine
_symmetry_cell_setting           triclinic
_symmetry_space_group_name_H-M   'P -1'
_cell_angle_alpha                90.501(2)
_cell_angle_beta                 92.919(2)
_cell_angle_gamma                99.664(2)
_cell_formula_units_Z            4
_cell_length_a                   8.9620(8)
_cell_length_b                   9.4944(8)
_cell_length_c                   14.7119(13)
_cell_measurement_temperature    150(2)
_cell_volume                     1232.26(19)
_diffrn_ambient_temperature      150(2)
_exptl_crystal_density_diffrn    1.209
_cod_depositor_comments
;
The following automatic conversions were performed:
'_symmetry_cell_setting' value 'Triclinic' changed to 'triclinic'
according to '/home/saulius/struct/CIF-dictionaries/cif_core.dic'
dictionary named 'cif_core.dic' version 2.4.1 from 2010-06-29.

Automatic conversion script
Id: cif_fix_enum 1527 2010-12-29 10:47:43Z saulius 
;
_cod_database_code               2100235
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, -y, -z'
loop_
_atom_site_label
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
_atom_site_type_symbol
O1A 0.1999(2) 0.55595(18) 0.10784(12) 0.0303(4) Uani d . 1 . . O
C1A 0.1227(2) 0.4712(2) 0.17097(15) 0.0225(5) Uani d . 1 . . C
C2A 0.1675(3) 0.3471(2) 0.20331(15) 0.0228(5) Uani d . 1 . . C
H2A 0.2568 0.3187 0.1825 0.027 Uiso calc R 1 . . H
C3A 0.0827(3) 0.2642(2) 0.26600(15) 0.0240(5) Uani d . 1 . . C
H3A 0.1149 0.1797 0.2878 0.029 Uiso calc R 1 . . H
C4A -0.0481(3) 0.3030(2) 0.29706(15) 0.0239(5) Uani d . 1 . . C
O4A -0.13639(19) 0.22739(19) 0.35842(12) 0.0321(4) Uani d . 1 . . O
C5A -0.0917(3) 0.4278(3) 0.26438(17) 0.0287(6) Uani d . 1 . . C
H5A -0.1809 0.4565 0.2851 0.034 Uiso calc R 1 . . H
C6A -0.0074(3) 0.5104(3) 0.20244(17) 0.0294(6) Uani d . 1 . . C
H6A -0.0392 0.5954 0.1811 0.035 Uiso calc R 1 . . H
O1B 0.3462(2) 0.08746(19) 0.11340(12) 0.0335(4) Uani d . 1 . . O
C1B 0.3689(3) 0.0181(2) 0.19305(15) 0.0240(5) Uani d . 1 . . C
C2B 0.3072(3) -0.1238(2) 0.20638(16) 0.0247(5) Uani d . 1 . . C
H2B 0.2451 -0.1766 0.1593 0.030 Uiso calc R 1 . . H
C3B 0.3356(3) -0.1891(2) 0.28792(15) 0.0238(5) Uani d . 1 . . C
H3B 0.2924 -0.2862 0.2964 0.029 Uiso calc R 1 . . H
C4B 0.4263(3) -0.1139(2) 0.35694(15) 0.0218(5) Uani d . 1 . . C
O4B 0.4586(2) -0.17203(19) 0.43913(11) 0.0320(4) Uani d . 1 . . O
C5B 0.4880(3) 0.0278(3) 0.34385(16) 0.0290(6) Uani d . 1 . . C
H5B 0.5499 0.0808 0.3910 0.035 Uiso calc R 1 . . H
C6B 0.4598(3) 0.0924(3) 0.26233(16) 0.0302(6) Uani d . 1 . . C
H6B 0.5035 0.1894 0.2538 0.036 Uiso calc R 1 . . H
C1S 0.8070(3) 0.4747(3) 0.53140(17) 0.0293(6) Uani d . 1 . . C
H1S1 0.8413 0.3991 0.4963 0.044 Uiso calc R 1 . . H
H1S2 0.8430 0.4710 0.5952 0.044 Uiso calc R 1 . . H
H1S3 0.8476 0.5680 0.5067 0.044 Uiso calc R 1 . . H
N1S 0.6414(2) 0.4539(2) 0.52553(13) 0.0216(4) Uani d . 1 . . N
C2S 0.5855(3) 0.5654(2) 0.57718(15) 0.0235(5) Uani d . 1 . . C
H2S1 0.6272 0.6604 0.5534 0.028 Uiso calc R 1 . . H
H2S2 0.6206 0.5628 0.6419 0.028 Uiso calc R 1 . . H
C3S 0.4148(3) 0.5441(2) 0.56985(15) 0.0221(5) Uani d . 1 . . C
H3S1 0.3731 0.4514 0.5967 0.027 Uiso calc R 1 . . H
H3S2 0.3795 0.6208 0.6047 0.027 Uiso calc R 1 . . H
C1T 0.5811(3) 0.6117(3) 0.17652(17) 0.0365(6) Uani d . 1 . . C
H1T1 0.5542 0.5472 0.2270 0.055 Uiso calc R 1 . . H
H1T2 0.5517 0.7044 0.1893 0.055 Uiso calc R 1 . . H
H1T3 0.6907 0.6245 0.1696 0.055 Uiso calc R 1 . . H
N1T 0.5015(2) 0.5503(2) 0.09256(13) 0.0265(5) Uani d . 1 . . N
C2T 0.5346(3) 0.6488(3) 0.01698(16) 0.0282(5) Uani d . 1 . . C
H2T1 0.6451 0.6670 0.0087 0.034 Uiso calc R 1 . . H
H2T2 0.5029 0.7411 0.0313 0.034 Uiso calc R 1 . . H
C3T 0.4516(3) 0.5856(3) -0.06968(16) 0.0281(6) Uani d . 1 . . C
H3T1 0.3410 0.5700 -0.0619 0.034 Uiso calc R 1 . . H
H3T2 0.4737 0.6532 -0.1200 0.034 Uiso calc R 1 . . H
C1U 0.8613(4) 0.8646(3) 0.33895(19) 0.0454(7) Uani d . 1 . . C
H1U1 0.8664 0.7672 0.3589 0.068 Uiso calc R 1 . . H
H1U2 0.9173 0.8838 0.2837 0.068 Uiso calc R 1 . . H
H1U3 0.7551 0.8744 0.3262 0.068 Uiso calc R 1 . . H
N1U 0.9284(2) 0.9667(2) 0.41090(13) 0.0259(5) Uani d . 1 . . N
C2U 0.8448(3) 0.9402(3) 0.49425(17) 0.0285(6) Uani d . 1 . . C
H2U1 0.8481 0.8416 0.5147 0.034 Uiso calc R 1 . . H
H2U2 0.7374 0.9492 0.4812 0.034 Uiso calc R 1 . . H
C3U 0.9125(3) 1.0445(3) 0.56829(16) 0.0282(6) Uani d . 1 . . C
H3U1 0.9053 1.1428 0.5488 0.034 Uiso calc R 1 . . H
H3U2 0.8547 1.0251 0.6237 0.034 Uiso calc R 1 . . H
C1V 0.2262(4) -0.1396(5) -0.0664(3) 0.0975(18) Uani d . 1 . . C
H1V4 0.2578 -0.2131 -0.0269 0.146 Uiso calc R 1 . . H
H1V5 0.3161 -0.0779 -0.0876 0.146 Uiso calc R 1 . . H
H1V6 0.1647 -0.1855 -0.1189 0.146 Uiso calc R 1 . . H
N1V 0.1361(2) -0.0532(3) -0.01501(14) 0.0364(6) Uani d . 1 . . N
C2V 0.0881(3) 0.0589(3) -0.06965(17) 0.0420(7) Uani d . 1 . . C
H2V1 0.0257 0.0160 -0.1236 0.050 Uiso calc R 1 . . H
H2V2 0.1781 0.1221 -0.0913 0.050 Uiso calc R 1 . . H
C3V -0.0015(3) 0.1443(3) -0.0158(2) 0.0429(8) Uani d . 1 . . C
H3V1 0.0614 0.1890 0.0375 0.051 Uiso calc R 1 . . H
H3V2 -0.0319 0.2215 -0.0537 0.051 Uiso calc R 1 . . H
H4B 0.422(4) -0.269(3) 0.439(2) 0.058(10) Uiso d . 1 . . H
H1A 0.295(4) 0.541(3) 0.106(2) 0.054(9) Uiso d . 1 . . H
H4A -0.101(4) 0.138(3) 0.371(2) 0.062(10) Uiso d . 1 . . H
H1B 0.273(4) 0.030(3) 0.074(2) 0.068(11) Uiso d . 1 . . H
loop_
_atom_site_aniso_label
_atom_site_aniso_U_11
_atom_site_aniso_U_22
_atom_site_aniso_U_33
_atom_site_aniso_U_12
_atom_site_aniso_U_13
_atom_site_aniso_U_23
O1A 0.0245(10) 0.0326(10) 0.0353(10) 0.0060(8) 0.0095(8) 0.0121(8)
C1A 0.0182(11) 0.0281(13) 0.0202(11) 0.0014(9) 0.0016(9) 0.0012(10)
C2A 0.0203(11) 0.0255(12) 0.0234(12) 0.0065(9) 0.0006(9) -0.0032(10)
C3A 0.0283(13) 0.0201(12) 0.0238(12) 0.0052(10) -0.0013(10) 0.0010(10)
C4A 0.0245(12) 0.0266(13) 0.0200(12) 0.0024(10) 0.0025(10) 0.0010(10)
O4A 0.0315(10) 0.0315(10) 0.0356(10) 0.0081(8) 0.0135(8) 0.0119(8)
C5A 0.0216(12) 0.0308(14) 0.0366(14) 0.0103(10) 0.0073(11) 0.0075(11)
C6A 0.0265(13) 0.0264(13) 0.0374(14) 0.0088(10) 0.0051(11) 0.0092(11)
O1B 0.0453(11) 0.0289(10) 0.0243(9) 0.0035(8) -0.0105(8) 0.0038(8)
C1B 0.0263(12) 0.0250(13) 0.0217(12) 0.0073(10) 0.0008(10) 0.0011(10)
C2B 0.0248(12) 0.0266(13) 0.0225(12) 0.0054(10) -0.0034(10) -0.0040(10)
C3B 0.0244(12) 0.0196(12) 0.0267(12) 0.0011(9) 0.0032(10) -0.0002(10)
C4B 0.0222(12) 0.0239(12) 0.0201(11) 0.0058(9) 0.0014(9) 0.0020(9)
O4B 0.0405(11) 0.0246(10) 0.0268(9) -0.0039(8) -0.0085(8) 0.0068(8)
C5B 0.0329(14) 0.0259(13) 0.0244(13) -0.0024(10) -0.0091(10) -0.0016(10)
C6B 0.0393(15) 0.0202(12) 0.0290(13) 0.0004(11) -0.0055(11) 0.0040(10)
C1S 0.0220(12) 0.0277(13) 0.0376(14) 0.0032(10) -0.0017(11) 0.0029(11)
N1S 0.0184(10) 0.0223(10) 0.0234(10) 0.0023(8) -0.0014(8) 0.0013(8)
C2S 0.0243(12) 0.0247(12) 0.0204(12) 0.0015(10) -0.0012(9) 0.0007(10)
C3S 0.0257(12) 0.0212(12) 0.0185(11) 0.0008(9) 0.0022(9) 0.0007(9)
C1T 0.0329(15) 0.0500(17) 0.0286(14) 0.0123(13) 0.0021(11) 0.0016(13)
N1T 0.0241(11) 0.0347(12) 0.0222(10) 0.0079(9) 0.0041(8) 0.0056(9)
C2T 0.0254(13) 0.0298(13) 0.0304(13) 0.0058(10) 0.0042(10) 0.0086(11)
C3T 0.0253(13) 0.0324(14) 0.0284(13) 0.0088(10) 0.0045(10) 0.0138(11)
C1U 0.059(2) 0.0378(17) 0.0365(16) 0.0015(14) -0.0056(14) -0.0013(13)
N1U 0.0274(11) 0.0247(11) 0.0251(11) 0.0030(8) 0.0020(9) 0.0010(8)
C2U 0.0214(12) 0.0279(13) 0.0361(14) 0.0026(10) 0.0050(11) 0.0085(11)
C3U 0.0313(13) 0.0282(13) 0.0290(13) 0.0126(10) 0.0117(11) 0.0084(11)
C1V 0.062(2) 0.167(4) 0.075(3) 0.065(3) -0.028(2) -0.082(3)
N1V 0.0310(12) 0.0523(15) 0.0290(12) 0.0199(11) -0.0083(10) -0.0148(11)
C2V 0.0357(15) 0.061(2) 0.0234(14) -0.0088(14) -0.0022(12) 0.0107(13)
C3V 0.0529(18) 0.0207(13) 0.0510(18) 0.0051(12) -0.0330(15) 0.0020(12)
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_site_symmetry_2
_geom_bond_distance
_geom_bond_publ_flag
O1A C1A . 1.371(3) ?
O1A H1A . 0.89(3) ?
C1A C6A . 1.382(3) ?
C1A C2A . 1.387(3) ?
C2A C3A . 1.390(3) ?
C2A H2A . 0.9500 ?
C3A C4A . 1.384(3) ?
C3A H3A . 0.9500 ?
C4A O4A . 1.360(3) ?
C4A C5A . 1.390(3) ?
O4A H4A . 0.97(3) ?
C5A C6A . 1.379(3) ?
C5A H5A . 0.9500 ?
C6A H6A . 0.9500 ?
O1B C1B . 1.372(3) ?
O1B H1B . 0.95(3) ?
C1B C6B . 1.382(3) ?
C1B C2B . 1.387(3) ?
C2B C3B . 1.387(3) ?
C2B H2B . 0.9500 ?
C3B C4B . 1.382(3) ?
C3B H3B . 0.9500 ?
C4B O4B . 1.371(3) ?
C4B C5B . 1.386(3) ?
O4B H4B . 0.92(3) ?
C5B C6B . 1.383(3) ?
C5B H5B . 0.9500 ?
C6B H6B . 0.9500 ?
C1S N1S . 1.462(3) ?
C1S H1S1 . 0.9800 ?
C1S H1S2 . 0.9800 ?
C1S H1S3 . 0.9800 ?
N1S C2S . 1.467(3) ?
N1S C3S 2_666 1.468(3) ?
C2S C3S . 1.507(3) ?
C2S H2S1 . 0.9900 ?
C2S H2S2 . 0.9900 ?
C3S N1S 2_666 1.468(3) ?
C3S H3S1 . 0.9900 ?
C3S H3S2 . 0.9900 ?
C1T N1T . 1.460(3) ?
C1T H1T1 . 0.9800 ?
C1T H1T2 . 0.9800 ?
C1T H1T3 . 0.9800 ?
N1T C3T 2_665 1.465(3) ?
N1T C2T . 1.468(3) ?
C2T C3T . 1.509(3) ?
C2T H2T1 . 0.9900 ?
C2T H2T2 . 0.9900 ?
C3T N1T 2_665 1.465(3) ?
C3T H3T1 . 0.9900 ?
C3T H3T2 . 0.9900 ?
C1U N1U . 1.464(3) ?
C1U H1U1 . 0.9800 ?
C1U H1U2 . 0.9800 ?
C1U H1U3 . 0.9800 ?
N1U C3U 2_776 1.465(3) ?
N1U C2U . 1.471(3) ?
C2U C3U . 1.499(3) ?
C2U H2U1 . 0.9900 ?
C2U H2U2 . 0.9900 ?
C3U N1U 2_776 1.465(3) ?
C3U H3U1 . 0.9900 ?
C3U H3U2 . 0.9900 ?
C1V N1V . 1.474(4) ?
C1V H1V4 . 0.9800 ?
C1V H1V5 . 0.9800 ?
C1V H1V6 . 0.9800 ?
N1V C2V . 1.448(3) ?
N1V C3V 2 1.457(4) ?
C2V C3V . 1.484(4) ?
C2V H2V1 . 0.9900 ?
C2V H2V2 . 0.9900 ?
C3V N1V 2 1.457(4) ?
C3V H3V1 . 0.9900 ?
C3V H3V2 . 0.9900 ?