#------------------------------------------------------------------------------
#$Date: 2017-10-13 13:16:50 +0300 (Fri, 13 Oct 2017) $
#$Revision: 201980 $
#$URL: file:///home/coder/svn-repositories/cod/cif/2/30/00/2300021.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_2300021
_journal_name_full               'Journal of Applied Crystallography'
_journal_page_first              791
_journal_page_last               797
_journal_paper_doi               10.1107/S0021889804017832
_journal_volume                  37
_journal_year                    2004
_chemical_formula_sum            'C6 H6 N12 O12'
_chemical_formula_weight         438.23
_chemical_name_common            'gamma-HNIW, gamma-CL20'
_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                 109.0010(10)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   13.1670(3)
_cell_length_b                   8.16760(10)
_cell_length_c                   14.84360(10)
_cell_measurement_temperature    250.0(10)
_cell_volume                     1509.34(4)
_diffrn_ambient_temperature      250.0(10)
_exptl_crystal_density_diffrn    1.929
_refine_ls_R_factor_obs          0.0387
_refine_ls_wR_factor_obs         0.0985
_cod_depositor_comments
;
The following automatic conversions were performed:
'_symmetry_cell_setting' value 'Monoclinic' changed to 'monoclinic'
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_original_sg_symbol_H-M      'P 21/n'
_cod_database_code               2300021
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_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_thermal_displace_type
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_occupancy
_atom_site_disorder_group
_atom_site_type_symbol
C1 1.10712(12) 0.5120(2) 0.32352(10) 0.0224(3) Uani d . 1 . C
C2 0.93654(12) 0.5942(2) 0.32656(10) 0.0208(3) Uani d . 1 . C
C3 1.00748(12) 0.7505(2) 0.32999(10) 0.0211(3) Uani d . 1 . C
C4 1.08408(12) 0.4996(2) 0.21162(10) 0.0226(3) Uani d . 1 . C
C5 0.90099(12) 0.5748(2) 0.15356(10) 0.0205(3) Uani d . 1 . C
C6 0.96961(12) 0.7335(2) 0.15709(10) 0.0214(3) Uani d . 1 . C
N1 1.01287(10) 0.45789(14) 0.34580(8) 0.0231(3) Uani d . 1 . N
N2 1.02870(13) 0.3641(2) 0.42844(9) 0.0301(3) Uani d . 1 . N
N3 1.11678(10) 0.68546(15) 0.34901(8) 0.0228(3) Uani d . 1 . N
N4 1.19387(11) 0.7288(2) 0.43789(9) 0.0329(3) Uani d . 1 . N
N5 0.97169(11) 0.82949(14) 0.23886(8) 0.0233(3) Uani d . 1 . N
N6 0.96819(13) 0.9995(2) 0.23260(10) 0.0383(4) Uani d . 1 . N
N7 0.85886(10) 0.58036(15) 0.23191(8) 0.0227(3) Uani d . 1 . N
N8 0.77392(12) 0.4701(2) 0.22545(11) 0.0406(4) Uani d . 1 . N
N9 0.97693(11) 0.43579(14) 0.16438(8) 0.0218(3) Uani d . 1 . N
N10 0.96593(12) 0.3580(2) 0.07439(9) 0.0287(3) Uani d . 1 . N
N11 1.07362(10) 0.65945(15) 0.16537(8) 0.0228(3) Uani d . 1 . N
N12 1.16289(11) 0.7559(2) 0.17898(9) 0.0325(3) Uani d . 1 . N
O1 1.11490(12) 0.2990(2) 0.46309(9) 0.0473(4) Uani d . 1 . O
O2 0.95137(11) 0.35137(15) 0.45605(8) 0.0398(3) Uani d . 1 . O
O3 1.18566(12) 0.8657(2) 0.46546(9) 0.0481(4) Uani d . 1 . O
O4 1.26315(11) 0.6294(2) 0.47468(9) 0.0510(4) Uani d . 1 . O
O5 0.9872(2) 1.0726(2) 0.30750(10) 0.0685(6) Uani d . 1 . O
O6 0.94194(14) 1.05779(14) 0.15356(9) 0.0515(4) Uani d . 1 . O
O7 0.75388(13) 0.4468(2) 0.29855(10) 0.0707(5) Uani d . 1 . O
O8 0.72656(13) 0.4137(2) 0.14787(10) 0.0584(5) Uani d . 1 . O
O9 0.87529(11) 0.34288(15) 0.02060(8) 0.0387(3) Uani d . 1 . O
O10 1.04726(11) 0.3087(2) 0.06240(9) 0.0429(3) Uani d . 1 . O
O11 1.24989(10) 0.6878(2) 0.20908(10) 0.0474(4) Uani d . 1 . O
O12 1.14703(12) 0.8992(2) 0.15747(10) 0.0455(3) Uani d . 1 . O
H1 1.1707(15) 0.452(2) 0.3554(12) 0.027(4) Uiso d . 1 . H
H2 0.9007(14) 0.5964(19) 0.3689(12) 0.022(4) Uiso d . 1 . H
H3 1.0077(14) 0.8239(19) 0.3789(12) 0.022(4) Uiso d . 1 . H
H4 1.1382(15) 0.433(2) 0.1986(12) 0.027(4) Uiso d . 1 . H
H5 0.8463(14) 0.5621(18) 0.0976(11) 0.018(4) Uiso d . 1 . H
H6 0.9414(13) 0.7959(19) 0.1018(12) 0.021(4) Uiso d . 1 . H
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
C1 N1 . 1.453(2) ?
C1 N3 . 1.461(2) ?
C1 C4 . 1.592(2) ?
C2 N7 . 1.448(2) ?
C2 N1 . 1.464(2) ?
C2 C3 . 1.573(2) ?
C3 N5 . 1.433(2) ?
C3 N3 . 1.473(2) ?
C4 N9 . 1.453(2) ?
C4 N11 . 1.460(2) ?
C5 N7 . 1.443(2) ?
C5 N9 . 1.486(2) ?
C5 C6 . 1.571(2) ?
C6 N5 . 1.438(2) ?
C6 N11 . 1.465(2) ?
N1 N2 . 1.403(2) ?
N2 O1 . 1.206(2) ?
N2 O2 . 1.220(2) ?
N3 N4 . 1.423(2) ?
N4 O3 . 1.207(2) ?
N4 O4 . 1.211(2) ?
N5 N6 . 1.392(2) ?
N6 O6 . 1.208(2) ?
N6 O5 . 1.214(2) ?
N7 N8 . 1.415(2) ?
N8 O8 . 1.208(2) ?
N8 O7 . 1.212(2) ?
N9 N10 . 1.443(2) ?
N10 O9 . 1.207(2) ?
N10 O10 . 1.210(2) ?
N11 N12 . 1.374(2) ?
N12 O12 . 1.213(2) ?
N12 O11 . 1.219(2) ?
loop_
_cod_related_entry_id
_cod_related_entry_database
_cod_related_entry_code
1 ChemSpider 8064994
