#------------------------------------------------------------------------------
#$Date: 2017-10-13 13:16:50 +0300 (Fri, 13 Oct 2017) $
#$Revision: 201980 $
#$URL: file:///home/coder/svn-repositories/cod/cif/2/30/00/2300025.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_2300025
_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
_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                 106.920(2)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   8.8628(11)
_cell_length_b                   12.5928(16)
_cell_length_c                   13.3947(17)
_cell_measurement_temperature    298.0(10)
_cell_volume                     1430.2(3)
_diffrn_ambient_temperature      298.0(10)
_exptl_crystal_density_diffrn    2.035
_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               2300025
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_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
C1 0.4311(3) -0.23426(18) 0.21368(18) 0.0226(5) Uani d . 1 . . C
H1 0.389(3) -0.297(2) 0.1834(18) 0.029(7) Uiso d . 1 . . H
C3 0.6578(3) -0.11856(18) 0.22188(17) 0.0235(5) Uani d . 1 . . C
H3 0.746(3) -0.1124(17) 0.1963(17) 0.024(6) Uiso d . 1 . . H
C5 0.5852(3) -0.06188(18) 0.37374(18) 0.0229(5) Uani d . 1 . . C
H5 0.628(3) -0.0344(17) 0.4418(18) 0.023(6) Uiso d . 1 . . H
C7 0.5456(3) -0.01946(18) 0.19291(17) 0.0231(5) Uani d . 1 . . C
H7 0.582(3) 0.0302(17) 0.1539(16) 0.021(6) Uiso d . 1 . . H
C9 0.3175(3) -0.13616(18) 0.18368(18) 0.0235(5) Uani d . 1 . . C
H9 0.221(3) -0.1552(18) 0.1344(17) 0.024(6) Uiso d . 1 . . H
C11 0.4378(3) -0.13681(17) 0.36616(18) 0.0220(5) Uani d . 1 . . C
H11 0.420(3) -0.1383(18) 0.4300(18) 0.030(7) Uiso d . 1 . . H
N1 0.6462(3) -0.29780(17) 0.14733(16) 0.0334(5) Uani d . 1 . . N
N2 0.5678(2) -0.21221(14) 0.17942(14) 0.0242(5) Uani d . 1 . . N
N3 0.7865(2) -0.19742(16) 0.39606(16) 0.0301(5) Uani d . 1 . . N
N4 0.7066(2) -0.11325(14) 0.33720(14) 0.0238(4) Uani d . 1 . . N
N5 0.4523(2) 0.10326(15) 0.30473(16) 0.0265(5) Uani d . 1 . . N
N6 0.5518(2) 0.02215(14) 0.29654(13) 0.0221(4) Uani d . 1 . . N
N7 0.3128(3) -0.01271(17) 0.03894(15) 0.0308(5) Uani d . 1 . . N
N8 0.3894(2) -0.05447(15) 0.13678(14) 0.0260(5) Uani d . 1 . . N
N9 0.1521(3) -0.10523(16) 0.30145(18) 0.0322(5) Uani d . 1 . . N
N10 0.3028(2) -0.09681(15) 0.28366(14) 0.0233(4) Uani d . 1 . . N
N11 0.4182(2) -0.33030(15) 0.37243(17) 0.0299(5) Uani d . 1 . . N
N12 0.4725(2) -0.24022(13) 0.32829(14) 0.0222(4) Uani d . 1 . . N
O1 0.5890(3) -0.38519(15) 0.14840(18) 0.0583(6) Uani d . 1 . . O
O2 0.7598(2) -0.27482(15) 0.11910(14) 0.0425(5) Uani d . 1 . . O
O3 0.8488(2) -0.26021(14) 0.35129(15) 0.0425(5) Uani d . 1 . . O
O4 0.7889(2) -0.19887(15) 0.48707(14) 0.0452(5) Uani d . 1 . . O
O5 0.4238(2) 0.11200(13) 0.38849(13) 0.0364(4) Uani d . 1 . . O
O6 0.4058(2) 0.16054(12) 0.22897(13) 0.0333(4) Uani d . 1 . . O
O7 0.1913(3) -0.05533(17) -0.00819(14) 0.0549(6) Uani d . 1 . . O
O8 0.3753(2) 0.06240(14) 0.00985(13) 0.0380(5) Uani d . 1 . . O
O9 0.0395(2) -0.11530(14) 0.22564(15) 0.0407(5) Uani d . 1 . . O
O10 0.1525(2) -0.09586(16) 0.39190(16) 0.0529(6) Uani d . 1 . . O
O11 0.4019(2) -0.31862(14) 0.45821(15) 0.0457(5) Uani d . 1 . . O
O12 0.4020(2) -0.41139(13) 0.32126(14) 0.0389(5) Uani d . 1 . . O
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 N2 . 1.442(3) ?
C1 N12 . 1.473(3) ?
C1 C9 . 1.571(3) ?
C1 H1 . 0.92(2) ?
C3 N2 . 1.445(3) ?
C3 N4 . 1.480(3) ?
C3 C7 . 1.573(3) ?
C3 H3 . 0.94(2) ?
C5 N6 . 1.449(3) ?
C5 N4 . 1.457(3) ?
C5 C11 . 1.590(3) ?
C5 H5 . 0.95(2) ?
C7 N8 . 1.439(3) ?
C7 N6 . 1.470(3) ?
C7 H7 . 0.93(2) ?
C9 N8 . 1.446(3) ?
C9 N10 . 1.469(3) ?
C9 H9 . 0.95(2) ?
C11 N10 . 1.462(3) ?
C11 N12 . 1.462(3) ?
C11 H11 . 0.91(2) ?
N1 O2 . 1.210(3) ?
N1 O1 . 1.213(3) ?
N1 N2 . 1.415(3) ?
N3 O4 . 1.213(2) ?
N3 O3 . 1.218(3) ?
N3 N4 . 1.386(3) ?
N5 O6 . 1.215(2) ?
N5 O5 . 1.225(2) ?
N5 N6 . 1.374(3) ?
N7 O7 . 1.204(3) ?
N7 O8 . 1.216(3) ?
N7 N8 . 1.392(3) ?
N9 O9 . 1.205(3) ?
N9 O10 . 1.216(3) ?
N9 N10 . 1.427(3) ?
N11 O11 . 1.208(3) ?
N11 O12 . 1.215(2) ?
N11 N12 . 1.426(3) ?
loop_
_cod_related_entry_id
_cod_related_entry_database
_cod_related_entry_code
1 ChemSpider 8064994
