#------------------------------------------------------------------------------
#$Date: 2016-02-18 14:25:00 +0200 (Thu, 18 Feb 2016) $
#$Revision: 176728 $
#$URL: svn://www.crystallography.net/cod/cif/8/10/14/8101440.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_8101440
loop_
_publ_author_name
'Kroke, Edwin'
'Schwarz, Marcus'
'Riedel, Ralf'
'Svoboda, Ingrid'
'Fuess, Hartmut'
_publ_section_title
;
Crystal structure of 1,3,5-triazine-2,4,6-tricarbonitrile, C₆N₆
;
_journal_issue                   1
_journal_name_full
'Zeitschrift für Kristallographie - New Crystal Structures'
_journal_page_first              111
_journal_page_last               112
_journal_volume                  214
_journal_year                    1999
_chemical_formula_sum            'C6 N6'
_chemical_formula_weight         156.12
_space_group_IT_number           4
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  'P 2yb'
_symmetry_space_group_name_H-M   'P 1 21 1'
_cell_angle_alpha                90.00
_cell_angle_beta                 90.75(3)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   8.460(4)
_cell_length_b                   9.040(5)
_cell_length_c                   9.741(2)
_cell_measurement_temperature    300(2)
_cell_volume                     744.9(6)
_diffrn_ambient_temperature      300(2)
_exptl_crystal_density_diffrn    1.392
_refine_ls_R_factor_obs          0.0434
_refine_ls_wR_factor_obs         0.0968
_cod_original_sg_symbol_H-M      'P 21'
_cod_database_code               8101440
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, y+1/2, -z'
loop_
_atom_site_label
_atom_site_type_symbol
_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_occupancy
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_group
C1 C 0.5078(3) 0.7743(3) 0.8123(2) 0.0483(5) Uani 1 d . .
C2 C 0.4864(3) 0.9190(4) 0.6303(2) 0.0553(6) Uani 1 d . .
C3 C 0.2847(3) 0.8915(3) 0.7688(2) 0.0502(6) Uani 1 d . .
C4 C 0.1204(4) 0.9253(4) 0.8007(3) 0.0661(8) Uani 1 d . .
C5 C 0.6028(4) 0.6734(3) 0.8950(2) 0.0572(7) Uani 1 d . .
C6 C 0.5553(4) 0.9896(5) 0.5107(3) 0.0803(11) Uani 1 d . .
C7 C 1.0776(3) 1.0737(4) 0.3493(2) 0.0525(6) Uani 1 d . .
C8 C 1.1701(3) 0.8755(3) 0.2443(2) 0.0520(6) Uani 1 d . .
C9 C 0.9365(3) 0.9656(3) 0.1832(2) 0.0533(6) Uani 1 d . .
C10 C 0.7922(4) 0.9567(4) 0.1023(3) 0.0683(7) Uani 1 d . .
C11 C 1.0885(4) 1.1883(4) 0.4534(3) 0.0649(8) Uani 1 d . .
C12 C 1.2976(4) 0.7683(4) 0.2275(3) 0.0671(8) Uani 1 d . .
N1 N 0.3618(3) 0.8007(3) 0.8522(2) 0.0518(5) Uani 1 d . .
N2 N 0.5792(3) 0.8293(3) 0.7023(2) 0.0532(5) Uani 1 d . .
N3 N 0.3375(3) 0.9542(3) 0.6561(2) 0.0573(6) Uani 1 d . .
N4 N -0.0053(4) 0.9523(7) 0.8218(4) 0.1007(13) Uani 1 d . .
N5 N 0.6825(4) 0.5945(4) 0.9544(3) 0.0776(8) Uani 1 d . .
N6A N 0.6145(121) 1.0721(62) 0.4417(76) 0.120(16) Uani 0.36(11) d P 1
N6B N 0.6051(21) 1.0344(51) 0.4083(29) 0.099(7) Uani 0.64(11) d P 2
N7 N 0.9466(3) 1.0775(3) 0.2718(2) 0.0537(5) Uani 1 d . .
N8 N 1.1942(3) 0.9776(3) 0.3412(2) 0.0560(6) Uani 1 d . .
N9 N 1.0448(3) 0.8615(3) 0.1635(2) 0.0549(6) Uani 1 d . .
N10 N 0.6768(4) 0.9475(5) 0.0428(4) 0.0952(10) Uani 1 d . .
N11 N 1.0905(4) 1.2759(4) 0.5362(3) 0.0879(10) Uani 1 d . .
N12 N 1.3999(5) 0.6880(5) 0.2177(3) 0.0950(10) Uani 1 d . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
C1 N1 1.321(4) . ?
C1 N2 1.334(3) . ?
C1 C5 1.452(4) . ?
C2 N2 1.323(4) . ?
C2 N3 1.327(4) . ?
C2 C6 1.457(4) . ?
C3 N3 1.318(3) . ?
C3 N1 1.322(3) . ?
C3 C4 1.461(4) . ?
C4 N4 1.113(5) . ?
C5 N5 1.135(4) . ?
C6 N6B 1.16(2) . ?
C6 N6A 1.13(5) . ?
C7 N8 1.318(4) . ?
C7 N7 1.333(3) . ?
C7 C11 1.452(4) . ?
C8 N9 1.318(4) . ?
C8 N8 1.334(4) . ?
C8 C12 1.460(4) . ?
C9 N9 1.328(4) . ?
C9 N7 1.332(4) . ?
C9 C10 1.447(4) . ?
C10 N10 1.132(4) . ?
C11 N11 1.130(4) . ?
C12 N12 1.135(5) . ?
