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#$Date: 2008-01-26 15:05:32 +0200 (Sat, 26 Jan 2008) $
#$Revision: 19 $
#$URL: file:///home/coder/svn-repositories/cod/cif/2/2001834.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_2001834
_journal_name_full 'Acta Crystallographica, Section C'
_journal_year 1993
_journal_volume C49
_journal_page_first 837
_journal_page_last 841
_publ_section_title
;
A Twist-boat 1,3,5-Triaryl-1,3,5-triazacyclohexane: X-ray analysis of the
inclusion compound formed between 1,3,5-Tri(p-nitrophenyl)-1,3,5-
triazacyclohexane and pyridine
;
loop_
_publ_author_name
'Adam, David'
'McCabe, Peter H.'
'Sim, George A.'
'Bouchemma, Ahcene'
_chemical_formula_moiety 'C21 H18 N6 O6.C5 H5 N '
_chemical_formula_sum 'C26 H23 N7 O6'
_chemical_formula_weight 529.57
_symmetry_cell_setting monoclinic
_symmetry_space_group_name_H-M 'P21/n'
loop_
_symmetry_equiv_pos_as_xyz
+x,+y,+z
1/2-x,1/2+y,1/2+z
-x,-y,-z
1/2+x,1/2-y,1/2-z
_cell_length_a 9.848(3)
_cell_length_b 10.636(3)
_cell_length_c 23.216(4)
_cell_angle_alpha 90
_cell_angle_beta 93.11(2)
_cell_angle_gamma 90
_cell_volume 2482(2)
_cell_formula_units_Z 4
_cell_measurement_reflns_used 25
_cell_measurement_theta_min 10.7
_cell_measurement_theta_max 16.5
_cell_measurement_temperature 293
_exptl_crystal_description prism
_exptl_crystal_colour yellow
_exptl_crystal_size_max 0.30
_exptl_crystal_size_mid 0.40
_exptl_crystal_size_min 0.40
_exptl_crystal_density_diffrn 1.449
_exptl_crystal_F_000 1104
_exptl_absorpt_correction_type none
_diffrn_radiation_type 'Mo K\a'
_diffrn_radiation_wavelength 0.71069
_diffrn_measurement_device 'Enraf-Nonius CAD-4 diffractometer'
_diffrn_measurement_method \w-2\q
_diffrn_reflns_number 5022
_diffrn_reflns_av_R_equivalents 0.024
_diffrn_reflns_theta_max 25
_diffrn_reflns_limit_h_min 0
_diffrn_reflns_limit_h_max 11
_diffrn_reflns_limit_k_min 0
_diffrn_reflns_limit_k_max 12
_diffrn_reflns_limit_l_min -27
_diffrn_reflns_limit_l_max 27
_diffrn_standards_number 2
_diffrn_standards_interval_time 60
_diffrn_standards_decay_% 0
_reflns_number_total 4432
_reflns_number_observed 3026
_reflns_observed_criterion >2.5\s(I)
_refine_ls_structure_factor_coef F
_refine_ls_matrix_type full
_refine_ls_R_factor_obs 0.039
_refine_ls_wR_factor_obs 0.050
_refine_ls_goodness_of_fit_obs 2.42
_refine_ls_number_reflns 3026
_refine_ls_number_parameters 446
_refine_ls_hydrogen_treatment 'refxyz'
_refine_ls_weighting_scheme 'sigma w = 1/[\s^2^(F)]'
_refine_ls_shift/esd_max 0.001
_refine_diff_density_max 0.49
_refine_diff_density_min -0.20
_refine_ls_extinction_method none
_atom_type_scat_source 'International Tables Vol. IV Tables 2.2B and 2.3.1'
 'ORTEP (Johnson, 1965; Mallinson & Muir, 1985)'
loop_
_atom_site_label
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_refinement_flags
_atom_site_occupancy
C(B) 0.7298(3) 0.6327(3) -0.20660(10)
0.084 . 1.0
C(C) 0.8632(4) 0.6530(5) -0.20850(10)
0.094 . 1.0
C(D) 0.9488(4) 0.5566(5) -0.20590(10)
0.094 . 1.0
C(E) 0.8995(4) 0.4361(5) -0.19980(10)
0.096 . 1.0
C(F) 0.7554(3) 0.4250(4) -0.19650(10)
0.082 . 1.0
C(2) 0.5517(3) 0.2624(2) 0.00930(10)
   0.048 . 1.0
C(4) 0.6753(2) 0.1511(2) 0.08470(10)
   0.041 . 1.0
C(6) 0.5688(2) 0.3516(2) 0.10550(10)
   0.041 . 1.0
C(7) 0.69209(19) 0.45359(17) 0.02885(8) 0.040 . 1.0
C(8) 0.7782(2) 0.5180(2) 0.06860(10)
   0.047 . 1.0
C(9) 0.8740(2) 0.6014(2) 0.05100(10)
   0.052 . 1.0
C(10) 0.8858(2) 0.6215(2) -0.00720(10)
 0.046 . 1.0
C(11) 0.8024(2) 0.5608(2) -0.04760(10)
 0.047 . 1.0
C(12) 0.7060(2) 0.4780(2) -0.03020(10)
 0.046 . 1.0
C(13) 0.43543(19) 0.09717(17) 0.06383(8) 0.038 . 1.0
C(14) 0.4279(2) 0.0449(2) 0.11880(10)
0.048 . 1.0
C(15) 0.3086(2) -0.0072(2) 0.13560(10)
 0.056 . 1.0
C(16) 0.1959(2) -0.0070(2) 0.09860(10)
 0.047 . 1.0
C(17) 0.2003(2) 0.0420(2) 0.04370(10)
0.044 . 1.0
C(18) 0.3194(2) 0.0931(2) 0.02680(10)
0.043 . 1.0
C(19) 0.70872(19) 0.24436(17) 0.18352(7) 0.036 . 1.0
C(20) 0.6583(2) 0.3224(2) 0.22650(10)
0.042 . 1.0
C(21) 0.7149(2) 0.3201(2) 0.28160(10)
0.044 . 1.0
C(22) 0.82145(19) 0.23869(17) 0.29580(7) 0.039 . 1.0
C(23) 0.8705(2) 0.1576(2) 0.25510(10)
0.041 . 1.0
C(24) 0.81494(19) 0.16042(18) 0.19952(8) 0.039 . 1.0
N(A) 0.6745(2) 0.5217(3) -0.20040(10)
0.077 . 1.0
N(1) 0.59323(17) 0.37087(15) 0.04541(6) 0.042 . 1.0
N(3) 0.55628(16) 0.14974(14) 0.04571(6) 0.040 . 1.0
N(5) 0.65739(17) 0.24993(14) 0.12818(6) 0.040 . 1.0
N(25) 0.99102(19) 0.70584(17) -0.02646(9) 0.056 . 1.0
N(26) 0.0682(2) -0.0553(2) 0.11790(10)
 0.068 . 1.0
N(27) 0.88302(18) 0.24072(16) 0.35350(7) 0.048 . 1.0
O(28) 0.99965(19) 0.72266(16) -0.07837(8) 0.077 . 1.0
O(29) 1.06732(18) 0.75546(16) 0.01005(8) 0.075 . 1.0
O(30) -0.03641(17) -0.03841(17) 0.08927(7) 0.072 . 1.0
O(31) 0.0705(2) -0.1111(3) 0.16340(10)
 0.163 . 1.0
O(32) 0.84281(18) 0.31861(15) 0.38795(6) 0.066 . 1.0
O(33) 0.97351(18) 0.16439(16) 0.36663(6) 0.069 . 1.0
H(B) 0.647(5) 0.717(4) -0.210(2) 0.050 . .
H(C) 0.906(5) 0.745(4) -0.208(2) 0.050 . .
H(D) 1.033(4) 0.558(4) -0.203(2) 0.050 . .
H(E) 0.913(3) 0.361(2) -0.1950(10)
 0.050 . .
H(F) 0.717(3) 0.356(3) -0.1930(10)
 0.050 . .
H(2A) 0.611(2) 0.249(2) -0.0210(10)
  0.050 . .
H(2B) 0.462(2) 0.278(2) -0.0050(10)
  0.050 . .
H(4A) 0.6866(18) 0.0720(18) 0.1037(7) 0.050 . .
H(4B) 0.755(2) 0.170(2) 0.0620(10)
 0.050 . .
H(6A) 0.5861(19) 0.4308(18) 0.1282(8) 0.050 . .
H(6B) 0.471(2) 0.330(2) 0.1090(10)
 0.050 . .
H(8) 0.7758(19) 0.4992(16) 0.1082(9) 0.050 . .
H(9) 0.932(2) 0.643(2) 0.0790(10)
0.050 . .
H(11) 0.814(2) 0.572(2) -0.0880(10)
  0.050 . .
H(12) 0.649(2) 0.437(2) -0.0590(10)
  0.050 . .
H(14) 0.501(2) 0.046(2) 0.1460(10)
 0.050 . .
H(15) 0.300(2) -0.037(2) 0.1730(10)
  0.050 . .
H(17) 0.123(2) 0.035(2) 0.0190(10)
 0.050 . .
H(18) 0.322(2) 0.121(2) -0.0100(10)
  0.050 . .
H(20) 0.583(2) 0.375(2) 0.2160(10)
 0.050 . .
H(21) 0.6772(19) 0.3724(16) 0.3104(8) 0.050 . .
H(23) 0.945(2) 0.098(2) 0.2640(10)
 0.050 . .
H(24) 0.8514(18) 0.1065(16) 0.1721(7) 0.050 . .