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#$Date: 2016-03-24 02:32:33 +0200 (Thu, 24 Mar 2016) $
#$Revision: 179584 $
#$URL: svn://www.crystallography.net/cod/cif/4/50/49/4504955.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_4504955
loop_
_publ_author_name
'Saha, Binoy K.'
'Jetti, Ram K. R.'
'Reddy, L. Sreenivas'
'Aitipamula, Srinivasulu'
'Nangia, Ashwini'
_publ_section_title
;
 Halogen Trimer-Mediated Hexagonal Host Framework of
 2,4,6-Tris(4-halophenoxy)-1,3,5-triazine. Supramolecular Isomerism from
 Hexagonal Channel (X = Cl, Br) to Cage Structure (X = I)
;
_journal_issue                   3
_journal_name_full               'Crystal Growth & Design'
_journal_page_first              887
_journal_paper_doi               10.1021/cg049691r
_journal_volume                  5
_journal_year                    2005
_chemical_formula_moiety         '2(C21H12N3O3I3), CH2Cl2'
_chemical_formula_sum            'C43 H26 Cl2 I6 N6 O6'
_chemical_formula_weight         1554.57
_chemical_melting_point          251
_chemical_name_common
' 2,4,6-tris(4-iodophenoxy)-1,3,5-triazine, dichloromethane '
_chemical_name_systematic
; 
2,4,6-tris(4-iodophenoxy)-1,3,5-triazine, dichloromethane 
;
_space_group_IT_number           148
_symmetry_cell_setting           hexagonal
_symmetry_space_group_name_Hall  '-R 3'
_symmetry_space_group_name_H-M   'R -3 :H'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                90.00
_cell_angle_beta                 90.00
_cell_angle_gamma                120.00
_cell_formula_units_Z            3
_cell_length_a                   15.7177(5)
_cell_length_b                   15.7177(5)
_cell_length_c                   18.9157(9)
_cell_measurement_temperature    293(2)
_cell_volume                     4047.0(3)
_computing_cell_refinement       'Bruker SMART'
_computing_data_collection       'Bruker SMART'
_computing_data_reduction        'Bruker SHELXTL'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 1.000
_diffrn_measurement_device_type  'Bruker SMART CCD 1K'
_diffrn_measurement_method       'omega scan'
_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  0.0739
_diffrn_reflns_av_sigmaI/netI    0.0359
_diffrn_reflns_limit_h_max       19
_diffrn_reflns_limit_h_min       -20
_diffrn_reflns_limit_k_max       20
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_l_max       24
_diffrn_reflns_limit_l_min       -24
_diffrn_reflns_number            9521
_diffrn_reflns_theta_full        27.98
_diffrn_reflns_theta_max         27.98
_diffrn_reflns_theta_min         1.84
_exptl_absorpt_coefficient_mu    3.600
_exptl_absorpt_correction_T_max  0.12
_exptl_absorpt_correction_T_min  0.10
_exptl_absorpt_correction_type   empirical
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.914
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             2178
_exptl_crystal_size_max          0.63
_exptl_crystal_size_mid          0.62
_exptl_crystal_size_min          0.60
_refine_diff_density_max         1.571
_refine_diff_density_min         -0.866
_refine_diff_density_rms         0.166
_refine_ls_extinction_coef       0.00047(15)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc²λ³/sin(2θ)]^-1/4^
_refine_ls_extinction_method     SHELXL
_refine_ls_goodness_of_fit_ref   1.109
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     110
_refine_ls_number_reflns         2179
_refine_ls_number_restraints     2
_refine_ls_restrained_S_all      1.110
_refine_ls_R_factor_all          0.0612
_refine_ls_R_factor_gt           0.0527
_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)+(0.1055P)²+16.7099P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1728
_refine_ls_wR_factor_ref         0.1803
_reflns_number_gt                1768
_reflns_number_total             2179
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            cg049691rsi20040907_112405.cif
_cod_data_source_block           b4dum
_cod_original_sg_symbol_H-M      R-3
_cod_database_code               4504955
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-y, x-y, z'
'-x+y, -x, z'
'x+2/3, y+1/3, z+1/3'
'-y+2/3, x-y+1/3, z+1/3'
'-x+y+2/3, -x+1/3, z+1/3'
'x+1/3, y+2/3, z+2/3'
'-y+1/3, x-y+2/3, z+2/3'
'-x+y+1/3, -x+2/3, z+2/3'
'-x, -y, -z'
'y, -x+y, -z'
'x-y, x, -z'
'-x+2/3, -y+1/3, -z+1/3'
'y+2/3, -x+y+1/3, -z+1/3'
'x-y+2/3, x+1/3, -z+1/3'
'-x+1/3, -y+2/3, -z+2/3'
'y+1/3, -x+y+2/3, -z+2/3'
'x-y+1/3, x+2/3, -z+2/3'
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
I1 I 0.05818(3) 0.16357(4) 0.29225(3) 0.0700(3) Uani 1 1 d .
O1 O -0.1425(3) 0.4140(3) 0.2417(2) 0.0525(9) Uani 1 1 d .
N1 N -0.2930(3) 0.2730(3) 0.2413(2) 0.0434(8) Uani 1 1 d .
C1 C -0.2403(3) 0.3701(4) 0.2410(2) 0.0418(9) Uani 1 1 d .
C2 C -0.0985(3) 0.3563(4) 0.2525(3) 0.0458(10) Uani 1 1 d .
C3 C -0.0621(5) 0.3563(5) 0.3190(3) 0.0568(13) Uani 1 1 d .
H3A H -0.0683 0.3923 0.3556 0.068 Uiso 1 1 calc R
C4 C -0.0163(5) 0.3017(5) 0.3300(3) 0.0599(14) Uani 1 1 d .
H4A H 0.0080 0.3002 0.3745 0.072 Uiso 1 1 calc R
C5 C -0.0068(4) 0.2495(4) 0.2748(3) 0.0508(11) Uani 1 1 d .
C6 C -0.0431(5) 0.2502(6) 0.2081(3) 0.0661(16) Uani 1 1 d .
H6A H -0.0366 0.2143 0.1715 0.079 Uiso 1 1 calc R
C7 C -0.0893(5) 0.3048(6) 0.1962(3) 0.0640(16) Uani 1 1 d .
H7A H -0.1134 0.3067 0.1517 0.077 Uiso 1 1 calc R
C8 C 0.0057(16) 0.179(2) 0.5464(10) 0.15(4) Uani 0.17 1 d PD
H8A H -0.0009 0.1361 0.5846 0.185 Uiso 0.17 1 d PR
H8B H 0.0066 0.2356 0.5668 0.185 Uiso 0.17 1 d PR
Cl1 Cl -0.0994(11) 0.1195(14) 0.4936(7) 0.167(5) Uani 0.33 1 d PD
Cl1' Cl 0.1195(14) 0.2188 0.5064(7) 0.050 Uiso 0.00 1 d PD
loop_
_atom_site_aniso_label
_atom_site_aniso_U_11
_atom_site_aniso_U_22
_atom_site_aniso_U_33
_atom_site_aniso_U_23
_atom_site_aniso_U_13
_atom_site_aniso_U_12
I1 0.0665(4) 0.0699(4) 0.0894(4) 0.0058(2) 0.00232(19) 0.0459(3)
O1 0.0350(17) 0.0413(18) 0.080(3) 0.0000(17) 0.0047(16) 0.0180(15)
N1 0.040(2) 0.0389(19) 0.053(2) 0.0000(16) -0.0022(16) 0.0211(17)
C1 0.038(2) 0.039(2) 0.045(2) 0.0004(17) 0.0002(17) 0.0169(18)
C2 0.034(2) 0.043(2) 0.061(3) -0.001(2) 0.0024(19) 0.0196(19)
C3 0.058(3) 0.062(3) 0.057(3) -0.010(2) 0.001(2) 0.035(3)
C4 0.067(4) 0.071(4) 0.052(3) -0.007(3) -0.005(2) 0.042(3)
C5 0.043(3) 0.051(3) 0.064(3) -0.002(2) 0.000(2) 0.028(2)
C6 0.071(4) 0.082(4) 0.064(4) -0.020(3) -0.008(3) 0.053(4)
C7 0.072(4) 0.082(4) 0.056(3) -0.011(3) -0.010(3) 0.052(4)
C8 0.11(5) 0.04(2) 0.24(8) 0.08(4) -0.09(5) -0.01(2)
Cl1 0.156(11) 0.230(16) 0.144(9) 0.041(10) -0.005(8) 0.117(11)
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'
I I -0.4742 1.8119 '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
C1 O1 C2 118.7(4) . .
C1 N1 C1 112.2(5) . 3_455
N1 C1 O1 119.4(4) . .
N1 C1 N1 127.8(5) . 2_565
O1 C1 N1 112.8(4) . 2_565
C3 C2 C7 122.4(5) . .
C3 C2 O1 118.0(5) . .
C7 C2 O1 119.6(5) . .
C2 C3 C4 118.7(5) . .
C5 C4 C3 119.9(5) . .
C4 C5 C6 121.0(5) . .
C4 C5 I1 119.9(4) . .
C6 C5 I1 119.0(4) . .
C5 C6 C7 119.7(5) . .
C2 C7 C6 118.3(6) . .
Cl1 C8 Cl1' 0.0(6) 11_556 .
Cl1 C8 Cl1 117.9(13) 11_556 .
Cl1' C8 Cl1 117.9(12) . .
C8 Cl1 C8 140(3) 12_556 .
Cl1 Cl1' C8 81(10) 11_556 .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
I1 C5 2.086(5) .
O1 C1 1.334(6) .
O1 C2 1.405(6) .
N1 C1 1.324(6) .
N1 C1 1.338(6) 3_455
C1 N1 1.338(6) 2_565
C2 C3 1.381(8) .
C2 C7 1.388(8) .
C3 C4 1.384(9) .
C4 C5 1.382(8) .
C5 C6 1.388(8) .
C6 C7 1.392(9) .
C8 Cl1 1.745(11) 11_556
C8 Cl1' 1.746(10) .
C8 Cl1 1.749(10) .
Cl1 C8 1.745(11) 12_556
Cl1' Cl1 0.001(17) 11_556
