#------------------------------------------------------------------------------
#$Date: 2016-03-26 02:22:40 +0200 (Sat, 26 Mar 2016) $
#$Revision: 180136 $
#$URL: svn://www.crystallography.net/cod/cif/7/10/33/7103395.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_7103395
loop_
_publ_author_name
'Pigge, F Christopher'
'Vangala, Venu R'
'Kapadia, Pradeep P'
'Swenson, Dale C'
'Rath, Nigam P'
_publ_section_title
;
 Hexagonal crystalline inclusion complexes of 4-iodophenoxy trimesoate.
;
_journal_issue                   39
_journal_name_full
'Chemical communications (Cambridge, England)'
_journal_page_first              4726
_journal_page_last               4728
_journal_paper_doi               10.1039/b809592b
_journal_year                    2008
_chemical_formula_moiety         '(C27 H15 O6 I3), 3(C5 H5 N1)'
_chemical_formula_sum            'C42 H30 I3 N3 O6'
_chemical_formula_weight         1053.39
_chemical_name_common
;Benzene-1,3,5-tricarboxylic acid tris(4-iodophenyl) ester
pyridine solvate
;
_chemical_name_systematic
;
Benzene-1,3,5-tricarboxylic acid tris(4-iodophenyl) ester pyridine solvate
;
_space_group_IT_number           176
_symmetry_cell_setting           hexagonal
_symmetry_space_group_name_Hall  '-P 6c'
_symmetry_space_group_name_H-M   'P 63/m'
_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            2
_cell_length_a                   16.5590(18)
_cell_length_b                   16.5590(18)
_cell_length_c                   8.4752(9)
_cell_measurement_reflns_used    8342
_cell_measurement_temperature    190(2)
_cell_measurement_theta_max      27.5
_cell_measurement_theta_min      1
_cell_volume                     2012.6(4)
_computing_cell_refinement       'HKL Scalepack (Otwinowski & Minor, 1997)'
_computing_data_collection       'Collect (Nonius BV, 1997-2000)'
_computing_data_reduction
'HKL Denzo, Scalepack (Otwinowski & Minor, 1997)'
_computing_molecular_graphics    'SHELXTL v6.1 (Sheldrick, 1997)'
_computing_publication_material  'SHELXTL v6.1 (Sheldrick, 1997)'
_computing_structure_refinement  'SHELXTL v6.1 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXTL v6.1 (Sheldrick, 1997)'
_diffrn_ambient_temperature      190(2)
_diffrn_detector_area_resol_mean 9
_diffrn_measured_fraction_theta_full 0.996
_diffrn_measured_fraction_theta_max 0.996
_diffrn_measurement_device_type  'Nonius KappaCCD'
_diffrn_measurement_method       'CCD 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  0.0289
_diffrn_reflns_av_sigmaI/netI    0.0142
_diffrn_reflns_limit_h_max       21
_diffrn_reflns_limit_h_min       -21
_diffrn_reflns_limit_k_max       21
_diffrn_reflns_limit_k_min       -21
_diffrn_reflns_limit_l_max       8
_diffrn_reflns_limit_l_min       -10
_diffrn_reflns_number            29038
_diffrn_reflns_theta_full        27.49
_diffrn_reflns_theta_max         27.49
_diffrn_reflns_theta_min         2.79
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    2.380
_exptl_absorpt_correction_T_max  0.6740
_exptl_absorpt_correction_T_min  0.5555
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'HKL Scalepack (Otwinowski & Minor, 1997)'
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.738
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prism
_exptl_crystal_F_000             1020
_exptl_crystal_size_max          0.28
_exptl_crystal_size_mid          0.26
_exptl_crystal_size_min          0.18
_refine_diff_density_max         0.736
_refine_diff_density_min         -0.971
_refine_diff_density_rms         0.109
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.061
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     83
_refine_ls_number_reflns         1640
_refine_ls_number_restraints     1
_refine_ls_restrained_S_all      1.061
_refine_ls_R_factor_all          0.0563
_refine_ls_R_factor_gt           0.0470
_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)+(0.0774P)²+3.1161P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1313
_refine_ls_wR_factor_ref         0.1383
_reflns_number_gt                1367
_reflns_number_total             1640
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            b809592b.txt
_cod_data_source_block           kap71
_cod_depositor_comments
;
The following automatic conversions were performed:
'_symmetry_cell_setting' value 'Hexagonal' changed to 'hexagonal'
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      P63/m
_cod_database_code               7103395
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-y, x-y, z'
'-x+y, -x, z'
'-x, -y, z+1/2'
'y, -x+y, z+1/2'
'x-y, x, z+1/2'
'-x, -y, -z'
'y, -x+y, -z'
'x-y, x, -z'
'x, y, -z-1/2'
'-y, x-y, -z-1/2'
'-x+y, -x, -z-1/2'
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
I1 I 0.49862(3) 1.32244(3) 0.2500 0.0677(2) Uani 1 2 d S . .
C1 C 0.4503(4) 1.1785(3) 0.2500 0.0430(12) Uani 1 2 d S . .
C2 C 0.4364(3) 1.1327(3) 0.3914(6) 0.0594(11) Uani 1 1 d . . .
H2 H 0.4463 1.1650 0.4885 0.071 Uiso 1 1 calc R . .
C3 C 0.4077(4) 1.0385(3) 0.3893(6) 0.0596(11) Uani 1 1 d . . .
H3 H 0.3987 1.0056 0.4856 0.072 Uiso 1 1 calc R . .
C4 C 0.3925(4) 0.9934(3) 0.2500 0.0440(12) Uani 1 2 d S . .
O2 O 0.5028(2) 0.9186(2) 0.2500 0.0474(9) Uani 1 2 d S . .
O1 O 0.3573(3) 0.8963(3) 0.2500 0.0515(10) Uani 1 2 d S . .
C5 C 0.4201(3) 0.8670(3) 0.2500 0.0376(10) Uani 1 2 d S . .
C6 C 0.3736(3) 0.7633(3) 0.2500 0.0349(10) Uani 1 2 d S . .
C7 C 0.4304(3) 0.7231(3) 0.2500 0.0361(10) Uani 1 2 d S . .
H7 H 0.4964 0.7615 0.2500 0.043 Uiso 1 2 calc SR . .
C11 C 0.1659(12) 1.2867(10) 1.2179(19) 0.124(8) Uiso 0.35 1 d PG A -1
H11 H 0.1702 1.3245 1.1303 0.149 Uiso 0.35 1 calc PR A -1
C12 C 0.2331(9) 1.2610(10) 1.240(2) 0.124 Uiso 0.35 1 d PG A -1
H12 H 0.2834 1.2811 1.1679 0.149 Uiso 0.35 1 calc PR A -1
N13 N 0.2268(9) 1.2057(11) 1.368(2) 0.124 Uiso 0.35 1 d PGD A -1
C14 C 0.1532(11) 1.1762(10) 1.4742(17) 0.124 Uiso 0.35 1 d PG A -1
H14 H 0.1489 1.1384 1.5618 0.149 Uiso 0.35 1 calc PR A -1
C15 C 0.0860(10) 1.2019(11) 1.452(2) 0.124 Uiso 0.35 1 d PG A -1
H15 H 0.0357 1.1818 1.5242 0.149 Uiso 0.35 1 calc PR A -1
C16 C 0.0923(11) 1.2572(12) 1.324(2) 0.124 Uiso 0.35 1 d PG A -1
H16 H 0.0464 1.2748 1.3084 0.149 Uiso 0.35 1 calc PR A -1
C31 C 0.126(2) 1.252(2) 1.358(4) 0.117(17) Uiso 0.15 1 d PG B -3
H31 H 0.1215 1.2976 1.4214 0.140 Uiso 0.15 1 calc PR B -3
C32 C 0.0467(17) 1.184(3) 1.282(5) 0.117 Uiso 0.15 1 d PG B -3
H32 H -0.0112 1.1819 1.2931 0.140 Uiso 0.15 1 calc PR B -3
C33 C 0.0526(14) 1.117(2) 1.190(4) 0.117 Uiso 0.15 1 d PG B -3
H33 H -0.0013 1.0703 1.1378 0.140 Uiso 0.15 1 calc PR B -3
C34 C 0.1373(18) 1.120(2) 1.174(5) 0.117 Uiso 0.15 1 d PG B -3
H34 H 0.1413 1.0744 1.1109 0.140 Uiso 0.15 1 calc PR B -3
N35 N 0.2162(12) 1.188(2) 1.250(5) 0.117 Uiso 0.30 2 d SPGD B -3
C36 C 0.2103(19) 1.2548(19) 1.342(5) 0.117 Uiso 0.15 1 d PG B -3
H36 H 0.2642 1.3018 1.3944 0.140 Uiso 0.15 1 calc PR B -3
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'
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'
N N 0.0061 0.0033 '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
C2 C1 C2 121.3(5) . 10_556 ?
C2 C1 I1 119.3(2) . . ?
C2 C1 I1 119.3(2) 10_556 . ?
C1 C2 C3 118.6(4) . . ?
C1 C2 H2 120.7 . . ?
C3 C2 H2 120.7 . . ?
C4 C3 C2 119.8(4) . . ?
C4 C3 H3 120.1 . . ?
C2 C3 H3 120.1 . . ?
C3 C4 C3 121.8(5) 10_556 . ?
C3 C4 O1 119.1(3) 10_556 . ?
C3 C4 O1 119.1(3) . . ?
C5 O1 C4 117.1(4) . . ?
O2 C5 O1 123.7(4) . . ?
O2 C5 C6 124.8(5) . . ?
O1 C5 C6 111.6(4) . . ?
C7 C6 C7 120.5(5) 2_665 . ?
C7 C6 C5 121.8(4) 2_665 . ?
C7 C6 C5 117.8(4) . . ?
C6 C7 C6 119.5(5) 3_565 . ?
C6 C7 H7 120.2 3_565 . ?
C6 C7 H7 120.2 . . ?
C12 C11 C16 120.0 . . ?
C12 C11 H11 120.0 . . ?
C16 C11 H11 120.0 . . ?
N13 C12 C11 120.0 . . ?
N13 C12 H12 120.0 . . ?
C11 C12 H12 120.0 . . ?
C12 N13 C14 120.0 . . ?
N13 C14 C15 120.0 . . ?
N13 C14 H14 120.0 . . ?
C15 C14 H14 120.0 . . ?
C16 C15 C14 120.0 . . ?
C16 C15 H15 120.0 . . ?
C14 C15 H15 120.0 . . ?
C15 C16 C11 120.0 . . ?
C15 C16 H16 120.0 . . ?
C11 C16 H16 120.0 . . ?
C32 C31 C36 120.0 . . ?
C32 C31 H31 120.0 . . ?
C36 C31 H31 120.0 . . ?
C31 C32 C33 120.0 . . ?
C31 C32 H32 120.0 . . ?
C33 C32 H32 120.0 . . ?
C34 C33 C32 120.0 . . ?
C34 C33 H33 120.0 . . ?
C32 C33 H33 120.0 . . ?
N35 C34 C33 120.0 . . ?
N35 C34 H34 120.0 . . ?
C33 C34 H34 120.0 . . ?
C36 N35 C34 120.0 . . ?
N35 C36 C31 120.0 . . ?
N35 C36 H36 120.0 . . ?
C31 C36 H36 120.0 . . ?
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
I1 C1 2.102(5) . ?
C1 C2 1.375(5) . ?
C1 C2 1.375(5) 10_556 ?
C2 C3 1.385(6) . ?
C2 H2 0.9500 . ?
C3 C4 1.352(5) . ?
C3 H3 0.9500 . ?
C4 C3 1.352(5) 10_556 ?
C4 O1 1.410(6) . ?
O2 C5 1.198(6) . ?
O1 C5 1.350(6) . ?
C5 C6 1.489(7) . ?
C6 C7 1.394(7) 2_665 ?
C6 C7 1.397(7) . ?
C7 C6 1.394(7) 3_565 ?
C7 H7 0.9500 . ?
C11 C12 1.3900 . ?
C11 C16 1.3900 . ?
C11 H11 0.9500 . ?
C12 N13 1.3900 . ?
C12 H12 0.9500 . ?
N13 C14 1.3900 . ?
C14 C15 1.3900 . ?
C14 H14 0.9500 . ?
C15 C16 1.3900 . ?
C15 H15 0.9500 . ?
C16 H16 0.9500 . ?
C31 C32 1.3900 . ?
C31 C36 1.3900 . ?
C31 H31 0.9500 . ?
C32 C33 1.3900 . ?
C32 H32 0.9500 . ?
C33 C34 1.3900 . ?
C33 H33 0.9500 . ?
C34 N35 1.3900 . ?
C34 H34 0.9500 . ?
N35 C36 1.3900 . ?
C36 H36 0.9500 . ?
loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
C2 C1 C2 C3 -0.1(9) 10_556 . . . ?
I1 C1 C2 C3 -177.7(4) . . . . ?
C1 C2 C3 C4 -1.1(8) . . . . ?
C2 C3 C4 C3 2.3(10) . . . 10_556 ?
C2 C3 C4 O1 -175.7(4) . . . . ?
C3 C4 O1 C5 91.0(5) 10_556 . . . ?
C3 C4 O1 C5 -91.0(5) . . . . ?
C4 O1 C5 O2 0.0 . . . . ?
C4 O1 C5 C6 180.0 . . . . ?
O2 C5 C6 C7 180.0 . . . 2_665 ?
O1 C5 C6 C7 0.0 . . . 2_665 ?
O2 C5 C6 C7 0.0 . . . . ?
O1 C5 C6 C7 180.0 . . . . ?
C7 C6 C7 C6 0.0 2_665 . . 3_565 ?
C5 C6 C7 C6 180.0 . . . 3_565 ?
C16 C11 C12 N13 0.0 . . . . ?
C11 C12 N13 C14 0.0 . . . . ?
C12 N13 C14 C15 0.0 . . . . ?
N13 C14 C15 C16 0.0 . . . . ?
C14 C15 C16 C11 0.0 . . . . ?
C12 C11 C16 C15 0.0 . . . . ?
C36 C31 C32 C33 0.0 . . . . ?
C31 C32 C33 C34 0.0 . . . . ?
C32 C33 C34 N35 0.0 . . . . ?
C33 C34 N35 C36 0.0 . . . . ?
C34 N35 C36 C31 0.0 . . . . ?
C32 C31 C36 N35 0.0 . . . . ?
