#------------------------------------------------------------------------------
#$Date: 2017-10-14 22:27:35 +0300 (Sat, 14 Oct 2017) $
#$Revision: 202017 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/20/33/7203307.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_7203307
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, 0.25(C5 H8 O2)'
_chemical_formula_sum            'C19.25 H11 Cl3 N6 O3.5'
_chemical_formula_weight         488.70
_chemical_name_common
;2,4,6-tris(2-chloro-3-pyridyloxy)-1,3,5-triazine,
acetylacetone
;
_chemical_name_systematic
;
2,4,6-tris(2-chloro-3-pyridyloxy)-1,3,5-triazine, acetylacetone
;
_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                93.037(2)
_cell_angle_beta                 92.521(2)
_cell_angle_gamma                90.826(2)
_cell_formula_units_Z            2
_cell_length_a                   6.2453(6)
_cell_length_b                   10.1233(10)
_cell_length_c                   16.8774(17)
_cell_measurement_reflns_used    4193
_cell_measurement_temperature    100(2)
_cell_volume                     1064.36(18)
_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 0.988
_diffrn_measured_fraction_theta_max 0.988
_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  0.0186
_diffrn_reflns_av_sigmaI/netI    0.0350
_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       21
_diffrn_reflns_limit_l_min       -20
_diffrn_reflns_number            7939
_diffrn_reflns_theta_full        26.40
_diffrn_reflns_theta_max         26.40
_diffrn_reflns_theta_min         2.01
_exptl_absorpt_coefficient_mu    0.463
_exptl_absorpt_correction_T_max  0.9173
_exptl_absorpt_correction_T_min  0.8775
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
'SADABS - Bruker Nonius area detector scaling and absorption correction - V2.10'
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.525
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             468
_exptl_crystal_size_max          0.29
_exptl_crystal_size_mid          0.20
_exptl_crystal_size_min          0.19
_refine_diff_density_max         0.483
_refine_diff_density_min         -0.285
_refine_diff_density_rms         0.072
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.059
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     271
_refine_ls_number_reflns         4314
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.059
_refine_ls_R_factor_all          0.0551
_refine_ls_R_factor_gt           0.0429
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.0531P)²+0.4970P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0987
_refine_ls_wR_factor_ref         0.1027
_reflns_number_gt                3489
_reflns_number_total             4314
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            b602000n.txt
_cod_data_source_block           acac3-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               7203307
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 0.84573(8) 0.45399(6) 0.11830(3) 0.02324(15) Uani 1 1 d . . .
Cl2 Cl -0.12116(9) 0.33116(7) 0.32144(3) 0.02982(17) Uani 1 1 d . . .
Cl3 Cl -0.17962(9) 0.75152(6) 0.22992(4) 0.02947(16) Uani 1 1 d . . .
O1 O 0.3819(2) 0.48911(14) 0.08577(8) 0.0154(3) Uani 1 1 d . . .
O2 O 0.3510(2) 0.32523(14) 0.32917(8) 0.0160(3) Uani 1 1 d . . .
O3 O 0.2622(2) 0.76288(14) 0.29969(8) 0.0175(3) Uani 1 1 d . . .
N1 N 0.3800(3) 0.40123(17) 0.20809(10) 0.0140(4) Uani 1 1 d . . .
N2 N 0.3041(3) 0.54818(17) 0.31801(10) 0.0154(4) Uani 1 1 d . . .
N3 N 0.3139(3) 0.62915(17) 0.18808(10) 0.0146(4) Uani 1 1 d . . .
N4 N 0.7690(3) 0.24131(19) 0.02622(11) 0.0199(4) Uani 1 1 d . . .
N5 N -0.0596(3) 0.3335(2) 0.47575(11) 0.0211(4) Uani 1 1 d . . .
N6 N -0.0567(3) 0.9769(2) 0.17634(12) 0.0248(4) Uani 1 1 d . . .
C1 C 0.3601(3) 0.5049(2) 0.16421(12) 0.0131(4) Uani 1 1 d . . .
C2 C 0.3437(3) 0.4311(2) 0.28421(12) 0.0144(4) Uani 1 1 d . . .
C3 C 0.2937(3) 0.6420(2) 0.26535(12) 0.0140(4) Uani 1 1 d . . .
C4 C 0.4604(3) 0.3693(2) 0.05484(12) 0.0141(4) Uani 1 1 d . . .
C5 C 0.3295(3) 0.2836(2) 0.00864(12) 0.0179(5) Uani 1 1 d . . .
H5 H 0.1797 0.2979 0.0030 0.021 Uiso 1 1 calc R . .
C6 C 0.4217(4) 0.1757(2) -0.02951(13) 0.0215(5) Uani 1 1 d . . .
H6 H 0.3364 0.1142 -0.0621 0.026 Uiso 1 1 calc R . .
C7 C 0.6396(4) 0.1591(2) -0.01929(13) 0.0232(5) Uani 1 1 d . . .
H7 H 0.7016 0.0851 -0.0461 0.028 Uiso 1 1 calc R . .
C8 C 0.6790(3) 0.3437(2) 0.06176(12) 0.0155(4) Uani 1 1 d . . .
C9 C 0.2595(3) 0.3370(2) 0.40350(12) 0.0140(4) Uani 1 1 d . . .
C10 C 0.3865(3) 0.3410(2) 0.47202(13) 0.0177(4) Uani 1 1 d . . .
H10 H 0.5384 0.3440 0.4705 0.021 Uiso 1 1 calc R . .
C11 C 0.2861(4) 0.3405(2) 0.54323(13) 0.0202(5) Uani 1 1 d . . .
H11 H 0.3684 0.3429 0.5920 0.024 Uiso 1 1 calc R . .
C12 C 0.0653(4) 0.3366(2) 0.54299(13) 0.0207(5) Uani 1 1 d . . .
H12 H -0.0017 0.3360 0.5924 0.025 Uiso 1 1 calc R . .
C13 C 0.0390(3) 0.3343(2) 0.40851(13) 0.0180(5) Uani 1 1 d . . .
C14 C 0.2126(3) 0.8666(2) 0.25090(12) 0.0164(4) Uani 1 1 d . . .
C15 C 0.3591(4) 0.9656(2) 0.24125(13) 0.0204(5) Uani 1 1 d . . .
H15 H 0.5011 0.9615 0.2635 0.025 Uiso 1 1 calc R . .
C16 C 0.2950(4) 1.0721(2) 0.19820(14) 0.0229(5) Uani 1 1 d . . .
H16 H 0.3923 1.1427 0.1902 0.027 Uiso 1 1 calc R . .
C17 C 0.0881(4) 1.0738(2) 0.16733(14) 0.0262(5) Uani 1 1 d . . .
H17 H 0.0450 1.1473 0.1381 0.031 Uiso 1 1 calc R . .
C18 C 0.0075(3) 0.8769(2) 0.21747(13) 0.0194(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 118.65(15) . . ?
C3 O3 C14 118.51(16) . . ?
C2 O2 C9 117.55(16) . . ?
C2 N2 C3 111.95(18) . . ?
C1 N1 C2 112.06(18) . . ?
C13 N5 C12 116.77(19) . . ?
C3 N3 C1 111.91(17) . . ?
C10 C9 C13 119.19(19) . . ?
C10 C9 O2 120.56(18) . . ?
C13 C9 O2 120.05(18) . . ?
C18 N6 C17 116.8(2) . . ?
N1 C1 O1 119.03(18) . . ?
N1 C1 N3 127.80(19) . . ?
O1 C1 N3 113.15(17) . . ?
N2 C2 N1 127.95(19) . . ?
N2 C2 O2 119.02(18) . . ?
N1 C2 O2 113.02(18) . . ?
C8 N4 C7 116.72(19) . . ?
N3 C3 N2 128.19(19) . . ?
N3 C3 O3 119.36(18) . . ?
N2 C3 O3 112.44(18) . . ?
N4 C8 C4 123.8(2) . . ?
N4 C8 Cl1 117.27(16) . . ?
C4 C8 Cl1 118.95(16) . . ?
C5 C4 C8 118.88(19) . . ?
C5 C4 O1 120.52(18) . . ?
C8 C4 O1 120.06(19) . . ?
N4 C7 C6 123.8(2) . . ?
N4 C7 H7 118.1 . . ?
C6 C7 H7 118.1 . . ?
N6 C18 C14 123.9(2) . . ?
N6 C18 Cl3 117.10(17) . . ?
C14 C18 Cl3 118.98(17) . . ?
C14 C15 C16 118.3(2) . . ?
C14 C15 H15 120.9 . . ?
C16 C15 H15 120.9 . . ?
C4 C5 C6 118.1(2) . . ?
C4 C5 H5 120.9 . . ?
C6 C5 H5 120.9 . . ?
C7 C6 C5 118.7(2) . . ?
C7 C6 H6 120.6 . . ?
C5 C6 H6 120.6 . . ?
C17 C16 C15 118.7(2) . . ?
C17 C16 H16 120.6 . . ?
C15 C16 H16 120.6 . . ?
C15 C14 C18 118.8(2) . . ?
C15 C14 O3 120.71(19) . . ?
C18 C14 O3 120.19(19) . . ?
C12 C11 C10 119.4(2) . . ?
C12 C11 H11 120.3 . . ?
C10 C11 H11 120.3 . . ?
N5 C13 C9 124.0(2) . . ?
N5 C13 Cl2 117.06(16) . . ?
C9 C13 Cl2 118.97(16) . . ?
C9 C10 C11 117.7(2) . . ?
C9 C10 H10 121.1 . . ?
C11 C10 H10 121.1 . . ?
N5 C12 C11 122.9(2) . . ?
N5 C12 H12 118.5 . . ?
C11 C12 H12 118.5 . . ?
N6 C17 C16 123.4(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 1.734(2) . ?
Cl2 C13 1.740(2) . ?
Cl3 C18 1.740(2) . ?
O1 C1 1.338(2) . ?
O1 C4 1.399(2) . ?
O3 C3 1.347(2) . ?
O3 C14 1.398(2) . ?
O2 C2 1.346(2) . ?
O2 C9 1.401(2) . ?
N2 C2 1.319(3) . ?
N2 C3 1.335(3) . ?
N1 C1 1.321(3) . ?
N1 C2 1.334(3) . ?
N5 C13 1.315(3) . ?
N5 C12 1.347(3) . ?
N3 C3 1.316(3) . ?
N3 C1 1.339(3) . ?
C9 C10 1.371(3) . ?
C9 C13 1.384(3) . ?
N6 C18 1.315(3) . ?
N6 C17 1.344(3) . ?
N4 C8 1.316(3) . ?
N4 C7 1.339(3) . ?
C8 C4 1.394(3) . ?
C4 C5 1.371(3) . ?
C7 C6 1.378(3) . ?
C7 H7 0.9500 . ?
C18 C14 1.384(3) . ?
C15 C14 1.369(3) . ?
C15 C16 1.386(3) . ?
C15 H15 0.9500 . ?
C5 C6 1.384(3) . ?
C5 H5 0.9500 . ?
C6 H6 0.9500 . ?
C16 C17 1.372(3) . ?
C16 H16 0.9500 . ?
C11 C12 1.379(3) . ?
C11 C10 1.380(3) . ?
C11 H11 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
