#------------------------------------------------------------------------------
#$Date: 2016-03-26 02:22:40 +0200 (Sat, 26 Mar 2016) $
#$Revision: 180136 $
#$URL: svn://www.crystallography.net/cod/cif/7/10/33/7103396.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_7103396
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, 1.5(C6 H6)'
_chemical_formula_sum            'C36 H24 I3 O6'
_chemical_formula_weight         933.25
_chemical_name_common
;Benzene-1,3,5-tricarboxylic acid tris(4-iodophenyl) ester
benzene solvate
;
_chemical_name_systematic
;
Benzene-1,3,5-tricarboxylic acid tris(4-iodophenyl) ester benzene 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                   16.5473(17)
_cell_length_b                   16.5473(17)
_cell_length_c                   8.4380(9)
_cell_measurement_reflns_used    9440
_cell_measurement_temperature    200(2)
_cell_measurement_theta_max      27.9
_cell_measurement_theta_min      1.0
_cell_volume                     2000.9(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, 2001)'
_computing_publication_material  'SHELXTL v6.1 (Sheldrick, 2001)'
_computing_structure_refinement  'SHELXTL v6.1 (Sheldrick, 2001)'
_computing_structure_solution    'SHELXTL v6.1 (Sheldrick, 2001)'
_diffrn_ambient_temperature      200(2)
_diffrn_detector_area_resol_mean 9
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.998
_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  0.0253
_diffrn_reflns_av_sigmaI/netI    0.0115
_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       11
_diffrn_reflns_limit_l_min       -11
_diffrn_reflns_number            53859
_diffrn_reflns_theta_full        27.87
_diffrn_reflns_theta_max         27.87
_diffrn_reflns_theta_min         2.80
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    2.380
_exptl_absorpt_correction_T_max  0.7632
_exptl_absorpt_correction_T_min  0.5554
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'HKL Scalepack (Otwinowski & Minor, 1997)'
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.549
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       rod
_exptl_crystal_F_000             894
_exptl_crystal_size_max          0.28
_exptl_crystal_size_mid          0.14
_exptl_crystal_size_min          0.12
_refine_diff_density_max         0.742
_refine_diff_density_min         -0.935
_refine_diff_density_rms         0.099
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.056
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     81
_refine_ls_number_reflns         1700
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.056
_refine_ls_R_factor_all          0.0466
_refine_ls_R_factor_gt           0.0385
_refine_ls_shift/su_max          0.005
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.0564P)²+2.0910P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1037
_refine_ls_wR_factor_ref         0.1101
_reflns_number_gt                1442
_reflns_number_total             1700
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            b809592b.txt
_cod_data_source_block           fcp722q
_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_database_code               7103396
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 -0.32257(2) 0.50405(3) 0.7500 0.0746(2) Uani 1 2 d S . .
O2 O 0.0811(2) 0.4979(2) 0.7500 0.0510(7) Uani 1 2 d S . .
O1 O 0.10449(19) 0.6444(2) 0.7500 0.0533(8) Uani 1 2 d S . .
C6 C 0.2368(3) 0.6271(3) 0.7500 0.0380(8) Uani 1 2 d S . .
C5 C 0.1330(3) 0.5810(3) 0.7500 0.0413(8) Uani 1 2 d S . .
C7 C 0.2933(3) 0.7235(3) 0.7500 0.0401(8) Uani 1 2 d S . .
H7 H 0.2661 0.7623 0.7500 0.048 Uiso 1 2 calc SR . .
C4 C 0.0071(3) 0.6097(3) 0.7500 0.0487(10) Uani 1 2 d S . .
C1 C -0.1789(3) 0.5517(3) 0.7500 0.0470(9) Uani 1 2 d S . .
C3 C -0.0378(2) 0.5945(3) 0.6090(5) 0.0658(10) Uani 1 1 d . . .
H3 H -0.0051 0.6038 0.5121 0.079 Uiso 1 1 calc R . .
C2 C -0.1329(2) 0.5650(3) 0.6092(5) 0.0671(10) Uani 1 1 d . . .
H2 H -0.1656 0.5543 0.5119 0.081 Uiso 1 1 calc R . .
C51 C -0.040(4) 0.132(5) 0.706(11) 0.17(4) Uiso 0.08 1 d PG A -1
H51 H -0.0992 0.0837 0.6719 0.207 Uiso 0.08 1 calc PR A -1
C52 C 0.027(6) 0.188(8) 0.596(10) 0.172 Uiso 0.08 1 d PG A -1
H52 H 0.0139 0.1774 0.4856 0.207 Uiso 0.08 1 calc PR A -1
C53 C 0.114(5) 0.259(6) 0.646(11) 0.172 Uiso 0.08 1 d PG A -1
H53 H 0.1596 0.2972 0.5704 0.207 Uiso 0.08 1 calc PR A -1
C54 C 0.133(4) 0.275(5) 0.807(12) 0.172 Uiso 0.08 1 d PG A -1
H54 H 0.1923 0.3231 0.8415 0.207 Uiso 0.08 1 calc PR A -1
C55 C 0.066(6) 0.219(8) 0.918(10) 0.172 Uiso 0.08 1 d PG A -1
H55 H 0.0793 0.2293 1.0277 0.207 Uiso 0.08 1 calc PR A -1
C56 C -0.021(5) 0.148(6) 0.867(10) 0.172 Uiso 0.08 1 d PG A -1
H56 H -0.0665 0.1096 0.9430 0.207 Uiso 0.08 1 calc PR A -1
C61 C 0.239(3) 0.114(3) 0.225(6) 0.19(2) Uiso 0.17 1 d PG B -2
H61 H 0.2641 0.0859 0.2932 0.231 Uiso 0.17 1 calc PR B -2
C62 C 0.228(3) 0.186(3) 0.280(5) 0.192 Uiso 0.17 1 d PG B -2
H62 H 0.2446 0.2084 0.3852 0.231 Uiso 0.17 1 calc PR B -2
C63 C 0.191(3) 0.227(3) 0.180(6) 0.192 Uiso 0.17 1 d PG B -2
H63 H 0.1832 0.2769 0.2171 0.231 Uiso 0.17 1 calc PR B -2
C64 C 0.166(3) 0.195(3) 0.025(6) 0.192 Uiso 0.17 1 d PG B -2
H64 H 0.1414 0.2228 -0.0429 0.231 Uiso 0.17 1 calc PR B -2
C65 C 0.178(3) 0.122(3) -0.029(5) 0.192 Uiso 0.17 1 d PG B -2
H65 H 0.1609 0.1002 -0.1349 0.231 Uiso 0.17 1 calc PR B -2
C66 C 0.214(3) 0.082(3) 0.070(7) 0.192 Uiso 0.17 1 d PG B -2
H66 H 0.2223 0.0318 0.0332 0.231 Uiso 0.17 1 calc PR B -2
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'
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
C5 O1 C4 117.1(3) . . ?
C7 C6 C7 120.3(4) . 2_665 ?
C7 C6 C5 122.1(3) . . ?
C7 C6 C5 117.7(3) 2_665 . ?
O2 C5 O1 124.1(4) . . ?
O2 C5 C6 124.6(4) . . ?
O1 C5 C6 111.3(3) . . ?
C6 C7 C6 119.7(4) . 3_565 ?
C6 C7 H7 120.1 . . ?
C6 C7 H7 120.1 3_565 . ?
C3 C4 C3 122.4(4) 10_557 . ?
C3 C4 O1 118.8(2) 10_557 . ?
C3 C4 O1 118.8(2) . . ?
C2 C1 C2 120.5(4) 10_557 . ?
C2 C1 I1 119.7(2) 10_557 . ?
C2 C1 I1 119.7(2) . . ?
C4 C3 C2 118.7(3) . . ?
C4 C3 H3 120.6 . . ?
C2 C3 H3 120.6 . . ?
C1 C2 C3 119.8(3) . . ?
C1 C2 H2 120.1 . . ?
C3 C2 H2 120.1 . . ?
C52 C51 C56 120.0 . . ?
C52 C51 H51 120.0 . . ?
C56 C51 H51 120.0 . . ?
C51 C52 C53 120.0 . . ?
C51 C52 H52 120.0 . . ?
C53 C52 H52 120.0 . . ?
C52 C53 C54 120.0 . . ?
C52 C53 H53 120.0 . . ?
C54 C53 H53 120.0 . . ?
C55 C54 C53 120.0 . . ?
C55 C54 H54 120.0 . . ?
C53 C54 H54 120.0 . . ?
C54 C55 C56 120.0 . . ?
C54 C55 H55 120.0 . . ?
C56 C55 H55 120.0 . . ?
C55 C56 C51 120.0 . . ?
C55 C56 H56 120.0 . . ?
C51 C56 H56 120.0 . . ?
C62 C61 C66 120.0 . . ?
C62 C61 H61 120.0 . . ?
C66 C61 H61 120.0 . . ?
C63 C62 C61 120.0 . . ?
C63 C62 H62 120.0 . . ?
C61 C62 H62 120.0 . . ?
C62 C63 C64 120.0 . . ?
C62 C63 H63 120.0 . . ?
C64 C63 H63 120.0 . . ?
C65 C64 C63 120.0 . . ?
C65 C64 H64 120.0 . . ?
C63 C64 H64 120.0 . . ?
C66 C65 C64 120.0 . . ?
C66 C65 H65 120.0 . . ?
C64 C65 H65 120.0 . . ?
C65 C66 C61 120.0 . . ?
C65 C66 H66 120.0 . . ?
C61 C66 H66 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 2.097(4) . ?
O2 C5 1.202(5) . ?
O1 C5 1.349(5) . ?
O1 C4 1.414(5) . ?
C6 C7 1.388(5) . ?
C6 C7 1.399(5) 2_665 ?
C6 C5 1.489(5) . ?
C7 C6 1.399(5) 3_565 ?
C7 H7 0.9500 . ?
C4 C3 1.358(4) 10_557 ?
C4 C3 1.358(4) . ?
C1 C2 1.368(4) 10_557 ?
C1 C2 1.368(4) . ?
C3 C2 1.396(4) . ?
C3 H3 0.9500 . ?
C2 H2 0.9500 . ?
C51 C52 1.3900 . ?
C51 C56 1.3900 . ?
C51 H51 0.9500 . ?
C52 C53 1.3900 . ?
C52 H52 0.9500 . ?
C53 C54 1.3900 . ?
C53 H53 0.9500 . ?
C54 C55 1.3900 . ?
C54 H54 0.9500 . ?
C55 C56 1.3900 . ?
C55 H55 0.9500 . ?
C56 H56 0.9500 . ?
C61 C62 1.3900 . ?
C61 C66 1.3900 . ?
C61 H61 0.9500 . ?
C62 C63 1.3900 . ?
C62 H62 0.9500 . ?
C63 C64 1.3900 . ?
C63 H63 0.9500 . ?
C64 C65 1.3900 . ?
C64 H64 0.9500 . ?
C65 C66 1.3900 . ?
C65 H65 0.9500 . ?
C66 H66 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
C4 O1 C5 O2 0.0 . . . . ?
C4 O1 C5 C6 180.0 . . . . ?
C7 C6 C5 O2 180.0 . . . . ?
C7 C6 C5 O2 0.0 2_665 . . . ?
C7 C6 C5 O1 0.0 . . . . ?
C7 C6 C5 O1 180.0 2_665 . . . ?
C7 C6 C7 C6 0.0 2_665 . . 3_565 ?
C5 C6 C7 C6 180.0 . . . 3_565 ?
C5 O1 C4 C3 90.6(4) . . . 10_557 ?
C5 O1 C4 C3 -90.6(4) . . . . ?
C3 C4 C3 C2 2.1(8) 10_557 . . . ?
O1 C4 C3 C2 -176.6(4) . . . . ?
C2 C1 C2 C3 -1.5(8) 10_557 . . . ?
I1 C1 C2 C3 -178.4(3) . . . . ?
C4 C3 C2 C1 -0.3(7) . . . . ?
C56 C51 C52 C53 0.0 . . . . ?
C51 C52 C53 C54 0.0 . . . . ?
C52 C53 C54 C55 0.0 . . . . ?
C53 C54 C55 C56 0.0 . . . . ?
C54 C55 C56 C51 0.0 . . . . ?
C52 C51 C56 C55 0.0 . . . . ?
C66 C61 C62 C63 0.0 . . . . ?
C61 C62 C63 C64 0.0 . . . . ?
C62 C63 C64 C65 0.0 . . . . ?
C63 C64 C65 C66 0.0 . . . . ?
C64 C65 C66 C61 0.0 . . . . ?
C62 C61 C66 C65 0.0 . . . . ?
