#------------------------------------------------------------------------------
#$Date: 2017-10-13 13:16:50 +0300 (Fri, 13 Oct 2017) $
#$Revision: 201980 $
#$URL: file:///home/coder/svn-repositories/cod/cif/2/30/00/2300023.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_2300023
_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                 108.6960(10)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   13.0698(4)
_cell_length_b                   8.1737(3)
_cell_length_c                   14.7718(5)
_cell_measurement_temperature    150.0(10)
_cell_volume                     1494.78(9)
_diffrn_ambient_temperature      150.0(10)
_exptl_crystal_density_diffrn    1.947
_refine_ls_R_factor_obs          0.0351
_refine_ls_wR_factor_obs         0.0894
_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               2300023
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 1.10726(11) 0.5103(2) 0.32378(9) 0.0142(3) Uani d . 1 . C
C2 0.93615(11) 0.59724(15) 0.32746(9) 0.0136(3) Uani d . 1 . C
C3 1.00915(11) 0.75182(15) 0.33048(9) 0.0139(3) Uani d . 1 . C
C4 1.08430(11) 0.49759(15) 0.21156(9) 0.0143(3) Uani d . 1 . C
C5 0.90041(11) 0.57671(15) 0.15361(9) 0.0136(3) Uani d . 1 . C
C6 0.97084(11) 0.73366(15) 0.15673(9) 0.0139(3) Uani d . 1 . C
N1 1.01165(9) 0.45888(13) 0.34637(7) 0.0148(2) Uani d . 1 . N
N2 1.02649(10) 0.36479(13) 0.42896(8) 0.0187(3) Uani d . 1 . N
N3 1.11873(9) 0.68410(13) 0.34911(7) 0.0149(2) Uani d . 1 . N
N4 1.19613(9) 0.72646(15) 0.43823(8) 0.0197(3) Uani d . 1 . N
N5 0.97397(9) 0.83042(12) 0.23902(7) 0.0150(2) Uani d . 1 . N
N6 0.97140(11) 1.00083(14) 0.23260(9) 0.0235(3) Uani d . 1 . N
N7 0.85770(9) 0.58446(13) 0.23261(7) 0.0146(2) Uani d . 1 . N
N8 0.77116(10) 0.4758(2) 0.22663(9) 0.0250(3) Uani d . 1 . N
N9 0.97559(9) 0.43555(13) 0.16437(7) 0.0142(2) Uani d . 1 . N
N10 0.96409(10) 0.35832(13) 0.07394(7) 0.0178(2) Uani d . 1 . N
N11 1.07511(9) 0.65711(13) 0.16477(7) 0.0145(2) Uani d . 1 . N
N12 1.16552(10) 0.75212(14) 0.17898(8) 0.0196(3) Uani d . 1 . N
O1 1.11291(9) 0.29777(13) 0.46367(7) 0.0280(3) Uani d . 1 . O
O2 0.94769(9) 0.35343(12) 0.45644(7) 0.0241(2) Uani d . 1 . O
O3 1.18930(9) 0.86484(13) 0.46548(7) 0.0294(3) Uani d . 1 . O
O4 1.26482(9) 0.62540(14) 0.47553(7) 0.0300(3) Uani d . 1 . O
O5 0.99010(13) 1.07447(13) 0.30782(8) 0.0405(3) Uani d . 1 . O
O6 0.94683(10) 1.05842(12) 0.15298(7) 0.0307(3) Uani d . 1 . O
O7 0.75003(10) 0.4560(2) 0.30015(8) 0.0428(3) Uani d . 1 . O
O8 0.72381(10) 0.41806(15) 0.14881(8) 0.0355(3) Uani d . 1 . O
O9 0.87237(9) 0.34196(12) 0.02101(7) 0.0239(2) Uani d . 1 . O
O10 1.04614(9) 0.31042(13) 0.06036(7) 0.0258(2) Uani d . 1 . O
O11 1.25286(8) 0.68271(14) 0.20910(8) 0.0288(3) Uani d . 1 . O
O12 1.15046(9) 0.89649(12) 0.15786(8) 0.0270(3) Uani d . 1 . O
H1 1.1714(13) 0.4487(18) 0.3565(11) 0.016(4) Uiso d . 1 . H
H2 0.8981(13) 0.6033(18) 0.3717(11) 0.016(4) Uiso d . 1 . H
H3 1.0101(13) 0.8252(18) 0.3785(11) 0.016(4) Uiso d . 1 . H
H4 1.1383(13) 0.4288(18) 0.1998(10) 0.015(4) Uiso d . 1 . H
H5 0.8442(13) 0.5661(17) 0.0961(11) 0.012(4) Uiso d . 1 . H
H6 0.9455(12) 0.7951(18) 0.1022(11) 0.013(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 . 1.455(2) ?
C1 N3 . 1.464(2) ?
C1 C4 . 1.591(2) ?
C2 N7 . 1.451(2) ?
C2 N1 . 1.468(2) ?
C2 C3 . 1.575(2) ?
C3 N5 . 1.432(2) ?
C3 N3 . 1.477(2) ?
C4 N9 . 1.458(2) ?
C4 N11 . 1.463(2) ?
C5 N7 . 1.447(2) ?
C5 N9 . 1.491(2) ?
C5 C6 . 1.571(2) ?
C6 N5 . 1.440(2) ?
C6 N11 . 1.469(2) ?
N1 N2 . 1.4021(14) ?
N2 O1 . 1.211(2) ?
N2 O2 . 1.226(2) ?
N3 N4 . 1.422(2) ?
N4 O3 . 1.213(2) ?
N4 O4 . 1.214(2) ?
N5 N6 . 1.3958(15) ?
N6 O6 . 1.211(2) ?
N6 O5 . 1.218(2) ?
N7 N8 . 1.419(2) ?
N8 O8 . 1.213(2) ?
N8 O7 . 1.214(2) ?
N9 N10 . 1.4411(14) ?
N10 O9 . 1.210(2) ?
N10 O10 . 1.217(2) ?
N11 N12 . 1.373(2) ?
N12 O12 . 1.220(2) ?
N12 O11 . 1.224(2) ?
loop_
_cod_related_entry_id
_cod_related_entry_database
_cod_related_entry_code
1 ChemSpider 8064994
