#------------------------------------------------------------------------------
#$Date: 2017-10-14 22:27:35 +0300 (Sat, 14 Oct 2017) $
#$Revision: 202017 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/20/33/7203308.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_7203308
loop_
_publ_author_name
'Saha, Binoy K.'
'Nangia, Ashwini'
_publ_section_title
;
 Self-assembled organic tubular host for van der Waals guest inclusion
;
_journal_issue                   6
_journal_name_full               CrystEngComm
_journal_page_first              440
_journal_paper_doi               10.1039/b602000n
_journal_volume                  8
_journal_year                    2006
_chemical_formula_moiety         'C18 H9 Cl3 N6 O3, 0.53(C3 H6 O)'
_chemical_formula_sum            'C19.59 H12.18 Cl3 N6 O3.53'
_chemical_formula_weight         494.45
_chemical_name_common
'2,4,6-tris(2-chloro-3-pyridyloxy)-1,3,5-triazine, acetone'
_chemical_name_systematic
;
2,4,6-tris(2-chloro-3-pyridyloxy)-1,3,5-triazine, acetone
;
_space_group_IT_number           2
_symmetry_cell_setting           triclinic
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                86.796(2)
_cell_angle_beta                 87.072(2)
_cell_angle_gamma                89.309(2)
_cell_formula_units_Z            2
_cell_length_a                   6.2482(7)
_cell_length_b                   10.1684(12)
_cell_length_c                   16.8235(19)
_cell_measurement_reflns_used    3613
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      27.36
_cell_measurement_theta_min      2.29
_cell_volume                     1065.8(2)
_computing_cell_refinement       'Bruker SMART'
_computing_data_collection       'Bruker SMART'
_computing_data_reduction        'Bruker SAINT'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997) and squeeze'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      100(2)
_diffrn_measured_fraction_theta_full 0.997
_diffrn_measured_fraction_theta_max 0.997
_diffrn_measurement_device_type  'CCD area detector'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0347
_diffrn_reflns_av_sigmaI/netI    0.0414
_diffrn_reflns_limit_h_max       7
_diffrn_reflns_limit_h_min       -7
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_l_max       20
_diffrn_reflns_limit_l_min       -19
_diffrn_reflns_number            13401
_diffrn_reflns_theta_full        26.38
_diffrn_reflns_theta_max         26.38
_diffrn_reflns_theta_min         1.21
_exptl_absorpt_coefficient_mu    0.462
_exptl_absorpt_correction_T_max  0.9684
_exptl_absorpt_correction_T_min  0.8513
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
'SADABS - Bruker Nonius area detector scaling and absorption correction - V2.10'
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.541
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       plate
_exptl_crystal_F_000             468
_exptl_crystal_size_max          0.36
_exptl_crystal_size_mid          0.16
_exptl_crystal_size_min          0.07
_refine_diff_density_max         0.394
_refine_diff_density_min         -0.238
_refine_diff_density_rms         0.067
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.045
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     271
_refine_ls_number_reflns         4339
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.045
_refine_ls_R_factor_all          0.0526
_refine_ls_R_factor_gt           0.0420
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.0532P)²+0.1906P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0975
_refine_ls_wR_factor_ref         0.1023
_reflns_number_gt                3578
_reflns_number_total             4339
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            b602000n.txt
_cod_data_source_block           ace-s
_cod_depositor_comments
;
The following automatic conversions were performed:
'_symmetry_cell_setting' value 'Triclinic' changed to 'triclinic'
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-1
_cod_database_code               7203308
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, -y, -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_adp_type
_atom_site_occupancy
_atom_site_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
Cl1 Cl 1.34773(8) -0.04759(5) 0.38295(3) 0.02499(15) Uani 1 1 d . . .
Cl2 Cl 0.38330(8) -0.16797(6) 0.17627(3) 0.02957(16) Uani 1 1 d . . .
Cl3 Cl 0.31835(9) 0.25329(6) 0.27536(4) 0.03038(16) Uani 1 1 d . . .
O1 O 0.8828(2) -0.01323(13) 0.41476(8) 0.0170(3) Uani 1 1 d . . .
O2 O 0.8554(2) -0.17699(13) 0.17124(8) 0.0169(3) Uani 1 1 d . . .
O3 O 0.7556(2) 0.25943(13) 0.19987(8) 0.0193(3) Uani 1 1 d . . .
N1 N 0.8819(2) -0.10120(16) 0.29233(10) 0.0155(4) Uani 1 1 d . . .
N2 N 0.8007(3) 0.04508(16) 0.18232(10) 0.0165(4) Uani 1 1 d . . .
N3 N 0.8135(3) 0.12623(16) 0.31217(10) 0.0162(4) Uani 1 1 d . . .
N4 N 1.2775(3) -0.26044(17) 0.47432(10) 0.0209(4) Uani 1 1 d . . .
N5 N 0.4542(3) -0.16355(18) 0.02177(10) 0.0216(4) Uani 1 1 d . . .
N6 N 0.4420(3) 0.47751(18) 0.32578(11) 0.0271(4) Uani 1 1 d . . .
C1 C 0.8606(3) 0.0028(2) 0.33617(12) 0.0156(4) Uani 1 1 d . . .
C2 C 0.8446(3) -0.07169(19) 0.21639(12) 0.0156(4) Uani 1 1 d . . .
C3 C 0.7899(3) 0.13859(19) 0.23462(12) 0.0160(4) Uani 1 1 d . . .
C4 C 0.9655(3) -0.13274(19) 0.44577(11) 0.0160(4) Uani 1 1 d . . .
C5 C 0.8371(3) -0.2189(2) 0.49157(12) 0.0193(4) Uani 1 1 d . . .
H5 H 0.6867 -0.2046 0.4972 0.023 Uiso 1 1 calc R . .
C6 C 0.9321(4) -0.3267(2) 0.52924(13) 0.0230(5) Uani 1 1 d . . .
H6 H 0.8483 -0.3883 0.5615 0.028 Uiso 1 1 calc R . .
C7 C 1.1501(4) -0.3433(2) 0.51927(13) 0.0245(5) Uani 1 1 d . . .
H7 H 1.2143 -0.4177 0.5457 0.029 Uiso 1 1 calc R . .
C8 C 1.1837(3) -0.1579(2) 0.43930(12) 0.0173(4) Uani 1 1 d . . .
C9 C 0.7683(3) -0.16379(19) 0.09619(12) 0.0158(4) Uani 1 1 d . . .
C10 C 0.8993(3) -0.1620(2) 0.02818(12) 0.0195(4) Uani 1 1 d . . .
H10 H 1.0509 -0.1617 0.0306 0.023 Uiso 1 1 calc R . .
C11 C 0.8026(4) -0.1606(2) -0.04392(13) 0.0231(5) Uani 1 1 d . . .
H11 H 0.8875 -0.1593 -0.0924 0.028 Uiso 1 1 calc R . .
C12 C 0.5829(3) -0.1612(2) -0.04493(13) 0.0217(5) Uani 1 1 d . . .
H12 H 0.5190 -0.1598 -0.0950 0.026 Uiso 1 1 calc R . .
C13 C 0.5484(3) -0.1646(2) 0.08990(12) 0.0187(4) Uani 1 1 d . . .
C14 C 0.7067(3) 0.36357(19) 0.24864(12) 0.0186(4) Uani 1 1 d . . .
C15 C 0.8530(3) 0.4622(2) 0.25510(13) 0.0225(5) Uani 1 1 d . . .
H15 H 0.9929 0.4571 0.2305 0.027 Uiso 1 1 calc R . .
C16 C 0.7900(4) 0.5687(2) 0.29844(13) 0.0244(5) Uani 1 1 d . . .
H16 H 0.8868 0.6383 0.3048 0.029 Uiso 1 1 calc R . .
C17 C 0.5857(4) 0.5727(2) 0.33223(13) 0.0274(5) Uani 1 1 d . . .
H17 H 0.5439 0.6466 0.3617 0.033 Uiso 1 1 calc R . .
C18 C 0.5042(3) 0.3764(2) 0.28436(13) 0.0206(5) Uani 1 1 d . . .
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cl Cl 0.1484 0.1585 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
C1 O1 C4 118.76(15) . . ?
C3 O3 C14 118.55(15) . . ?
C2 N2 C3 111.94(17) . . ?
C1 N1 C2 112.07(17) . . ?
C13 N5 C12 116.75(18) . . ?
C2 O2 C9 117.60(14) . . ?
C3 N3 C1 111.85(17) . . ?
C10 C9 C13 119.26(19) . . ?
C10 C9 O2 120.45(17) . . ?
C13 C9 O2 120.03(17) . . ?
C8 N4 C7 116.59(18) . . ?
N1 C1 N3 127.89(18) . . ?
N1 C1 O1 118.85(17) . . ?
N3 C1 O1 113.25(17) . . ?
N3 C3 N2 128.22(18) . . ?
N3 C3 O3 119.28(18) . . ?
N2 C3 O3 112.47(17) . . ?
N2 C2 N1 127.94(19) . . ?
N2 C2 O2 118.82(17) . . ?
N1 C2 O2 113.24(16) . . ?
C5 C4 C8 118.72(18) . . ?
C5 C4 O1 120.68(17) . . ?
C8 C4 O1 120.07(18) . . ?
C18 N6 C17 116.98(19) . . ?
N4 C8 C4 124.01(19) . . ?
N4 C8 Cl1 117.03(15) . . ?
C4 C8 Cl1 118.95(15) . . ?
C4 C5 C6 118.28(19) . . ?
C4 C5 H5 120.9 . . ?
C6 C5 H5 120.9 . . ?
N4 C7 C6 123.60(19) . . ?
N4 C7 H7 118.2 . . ?
C6 C7 H7 118.2 . . ?
C15 C14 C18 118.90(19) . . ?
C15 C14 O3 120.23(18) . . ?
C18 C14 O3 120.53(19) . . ?
N6 C18 C14 123.7(2) . . ?
N6 C18 Cl3 117.18(17) . . ?
C14 C18 Cl3 119.07(16) . . ?
N5 C13 C9 123.90(19) . . ?
N5 C13 Cl2 117.02(16) . . ?
C9 C13 Cl2 119.07(16) . . ?
C7 C6 C5 118.8(2) . . ?
C7 C6 H6 120.6 . . ?
C5 C6 H6 120.6 . . ?
C14 C15 C16 118.0(2) . . ?
C14 C15 H15 121.0 . . ?
C16 C15 H15 121.0 . . ?
C12 C11 C10 119.5(2) . . ?
C12 C11 H11 120.2 . . ?
C10 C11 H11 120.2 . . ?
C17 C16 C15 119.0(2) . . ?
C17 C16 H16 120.5 . . ?
C15 C16 H16 120.5 . . ?
C9 C10 C11 117.54(19) . . ?
C9 C10 H10 121.2 . . ?
C11 C10 H10 121.2 . . ?
N5 C12 C11 123.02(19) . . ?
N5 C12 H12 118.5 . . ?
C11 C12 H12 118.5 . . ?
N6 C17 C16 123.3(2) . . ?
N6 C17 H17 118.3 . . ?
C16 C17 H17 118.3 . . ?
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
Cl1 C8 1.737(2) . ?
Cl2 C13 1.738(2) . ?
Cl3 C18 1.735(2) . ?
O1 C1 1.337(2) . ?
O1 C4 1.399(2) . ?
O3 C3 1.350(2) . ?
O3 C14 1.397(2) . ?
N2 C2 1.321(2) . ?
N2 C3 1.330(3) . ?
N1 C1 1.324(3) . ?
N1 C2 1.328(2) . ?
N5 C13 1.315(3) . ?
N5 C12 1.346(3) . ?
O2 C2 1.346(2) . ?
O2 C9 1.399(2) . ?
N3 C3 1.319(3) . ?
N3 C1 1.331(2) . ?
C9 C10 1.372(3) . ?
C9 C13 1.383(3) . ?
N4 C8 1.315(3) . ?
N4 C7 1.341(3) . ?
C4 C5 1.372(3) . ?
C4 C8 1.384(3) . ?
N6 C18 1.318(3) . ?
N6 C17 1.340(3) . ?
C5 C6 1.378(3) . ?
C5 H5 0.9500 . ?
C7 C6 1.374(3) . ?
C7 H7 0.9500 . ?
C14 C15 1.377(3) . ?
C14 C18 1.380(3) . ?
C6 H6 0.9500 . ?
C15 C16 1.382(3) . ?
C15 H15 0.9500 . ?
C11 C12 1.374(3) . ?
C11 C10 1.382(3) . ?
C11 H11 0.9500 . ?
C16 C17 1.372(3) . ?
C16 H16 0.9500 . ?
C10 H10 0.9500 . ?
C12 H12 0.9500 . ?
C17 H17 0.9500 . ?
loop_
_cod_related_entry_id
_cod_related_entry_database
_cod_related_entry_code
1 ChemSpider 21149371
