#------------------------------------------------------------------------------
#$Date: 2016-03-24 14:36:54 +0200 (Thu, 24 Mar 2016) $
#$Revision: 179669 $
#$URL: svn://www.crystallography.net/cod/cif/4/51/22/4512234.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_4512234
loop_
_publ_author_name
'Li, Bo'
'Dong, Ming-Ming'
'Fan, Hui-Tao'
'Feng, Chao-Qiang'
'Zang, Shuang-Quan'
'Wang, Li-Ya'
_publ_section_title
;
 Halogen···Halogen Interactions in the Assembly of
 High-Dimensional Supramolecular Coordination Polymers Based on
 3,5-Diiodobenzoic Acid
;
_journal_issue                   12
_journal_name_full               'Crystal Growth & Design'
_journal_page_first              6325
_journal_paper_doi               10.1021/cg501073e
_journal_volume                  14
_journal_year                    2014
_chemical_formula_sum            'C28 H20 I4 N4 O4 Zn'
_chemical_formula_weight         1049.45
_chemical_name_systematic
; 
 ? 
;
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2ybc'
_symmetry_space_group_name_H-M   'P 1 21/c 1'
_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                 94.337(2)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   13.8531(3)
_cell_length_b                   13.3127(2)
_cell_length_c                   17.1303(4)
_cell_measurement_temperature    293(2)
_cell_volume                     3150.16(11)
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.998
_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  0.0301
_diffrn_reflns_av_sigmaI/netI    0.0450
_diffrn_reflns_limit_h_max       16
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_l_max       18
_diffrn_reflns_limit_l_min       -20
_diffrn_reflns_number            12658
_diffrn_reflns_theta_full        25.00
_diffrn_reflns_theta_max         25.00
_diffrn_reflns_theta_min         2.95
_exptl_absorpt_coefficient_mu    4.739
_exptl_absorpt_correction_T_max  0.4825
_exptl_absorpt_correction_T_min  0.4508
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   SADABS
_exptl_crystal_density_diffrn    2.213
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             1960
_exptl_crystal_size_max          0.20
_exptl_crystal_size_mid          0.18
_exptl_crystal_size_min          0.18
_refine_diff_density_max         1.445
_refine_diff_density_min         -1.950
_refine_diff_density_rms         0.133
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.024
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     370
_refine_ls_number_reflns         5548
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.024
_refine_ls_R_factor_all          0.0610
_refine_ls_R_factor_gt           0.0423
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.0550P)²+0.0000P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0999
_refine_ls_wR_factor_ref         0.1079
_reflns_number_gt                4210
_reflns_number_total             5548
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            cg501073e_si_002.cif
_cod_data_source_block           1
_cod_depositor_comments
'Adding full bibliography for 4512233--4512241.cif.'
_cod_original_sg_symbol_H-M      'P 21/c'
_cod_database_code               4512234
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -y-1/2, 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
Zn1 Zn 0.68957(5) 0.65482(4) 0.08745(4) 0.03054(18) Uani 1 1 d .
N1 N 0.6953(4) 0.5166(3) 0.1322(3) 0.0309(11) Uani 1 1 d .
N2 N 0.6938(4) 0.3516(3) 0.1345(3) 0.0353(12) Uani 1 1 d .
N3 N 0.6175(4) -0.1198(3) 0.3470(3) 0.0341(12) Uani 1 1 d .
N4 N 0.6780(4) -0.1398(3) 0.4691(3) 0.0371(12) Uani 1 1 d .
O1 O 0.5797(3) 0.7389(3) 0.1160(3) 0.0402(11) Uani 1 1 d .
O2 O 0.4916(3) 0.6080(3) 0.0734(3) 0.0463(12) Uani 1 1 d .
O3 O 0.7973(3) 0.7553(3) 0.0911(3) 0.0451(11) Uani 1 1 d .
O4 O 0.8050(4) 0.7002(3) 0.2127(3) 0.0537(13) Uani 1 1 d .
C1 C 0.4088(4) 0.7575(4) 0.0980(3) 0.0327(14) Uani 1 1 d .
C2 C 0.3213(5) 0.7103(4) 0.1086(3) 0.0346(14) Uani 1 1 d .
H2 H 0.3198 0.6423 0.1209 0.042 Uiso 1 1 calc R
C3 C 0.2363(5) 0.7652(5) 0.1006(3) 0.0406(16) Uani 1 1 d .
C4 C 0.2363(5) 0.8664(5) 0.0805(4) 0.0486(18) Uani 1 1 d .
H4 H 0.1789 0.9027 0.0743 0.058 Uiso 1 1 calc R
C5 C 0.3241(5) 0.9113(4) 0.0702(4) 0.0448(17) Uani 1 1 d .
C6 C 0.4100(5) 0.8593(4) 0.0804(4) 0.0401(16) Uani 1 1 d .
H6 H 0.4685 0.8922 0.0755 0.048 Uiso 1 1 calc R
C7 C 0.5001(5) 0.6952(4) 0.0967(4) 0.0327(14) Uani 1 1 d .
C8 C 0.8966(4) 0.8460(4) 0.1861(3) 0.0284(13) Uani 1 1 d .
C9 C 0.9151(4) 0.9210(4) 0.1334(3) 0.0312(13) Uani 1 1 d .
H9 H 0.8886 0.9183 0.0819 0.037 Uiso 1 1 calc R
C10 C 0.9742(4) 1.0005(4) 0.1591(4) 0.0344(14) Uani 1 1 d .
C11 C 1.0153(4) 1.0063(4) 0.2347(4) 0.0369(15) Uani 1 1 d .
H11 H 1.0556 1.0596 0.2506 0.044 Uiso 1 1 calc R
C12 C 0.9950(4) 0.9306(4) 0.2861(3) 0.0329(14) Uani 1 1 d .
C13 C 0.9362(4) 0.8503(4) 0.2630(4) 0.0333(14) Uani 1 1 d .
H13 H 0.9234 0.8000 0.2984 0.040 Uiso 1 1 calc R
C14 C 0.8280(4) 0.7599(4) 0.1618(4) 0.0347(14) Uani 1 1 d .
C15 C 0.7240(5) 0.4833(4) 0.2064(4) 0.0386(15) Uani 1 1 d .
H15 H 0.7412 0.5245 0.2490 0.046 Uiso 1 1 calc R
C16 C 0.7236(5) 0.3826(4) 0.2082(3) 0.0398(16) Uani 1 1 d .
H16 H 0.7403 0.3420 0.2513 0.048 Uiso 1 1 calc R
C17 C 0.6783(4) 0.4339(4) 0.0902(4) 0.0337(14) Uani 1 1 d .
H17 H 0.6582 0.4331 0.0372 0.040 Uiso 1 1 calc R
C18 C 0.6989(6) 0.2490(4) 0.1022(4) 0.051(2) Uani 1 1 d .
H18A H 0.7657 0.2341 0.0932 0.061 Uiso 1 1 calc R
H18B H 0.6616 0.2469 0.0519 0.061 Uiso 1 1 calc R
C19 C 0.6613(5) 0.1682(4) 0.1547(3) 0.0383(16) Uani 1 1 d .
C20 C 0.7254(5) 0.1014(5) 0.1903(4) 0.0537(19) Uani 1 1 d .
H20 H 0.7915 0.1102 0.1869 0.064 Uiso 1 1 calc R
C21 C 0.6917(6) 0.0203(5) 0.2315(4) 0.057(2) Uani 1 1 d .
H21 H 0.7358 -0.0263 0.2534 0.069 Uiso 1 1 calc R
C22 C 0.5951(5) 0.0074(4) 0.2409(3) 0.0343(14) Uani 1 1 d .
C23 C 0.5325(5) 0.0793(5) 0.2091(5) 0.057(2) Uani 1 1 d .
H23 H 0.4670 0.0746 0.2169 0.069 Uiso 1 1 calc R
C24 C 0.5646(6) 0.1577(5) 0.1661(5) 0.060(2) Uani 1 1 d .
H24 H 0.5204 0.2044 0.1444 0.072 Uiso 1 1 calc R
C25 C 0.5559(5) -0.0848(5) 0.2807(4) 0.0490(18) Uani 1 1 d .
H25A H 0.4926 -0.0689 0.2981 0.059 Uiso 1 1 calc R
H25B H 0.5475 -0.1387 0.2427 0.059 Uiso 1 1 calc R
C26 C 0.6995(6) -0.1796(5) 0.3456(4) 0.052(2) Uani 1 1 d .
H26 H 0.7246 -0.2070 0.3015 0.063 Uiso 1 1 calc R
C27 C 0.7354(5) -0.1901(5) 0.4195(4) 0.0473(18) Uani 1 1 d .
H27 H 0.7911 -0.2260 0.4354 0.057 Uiso 1 1 calc R
C28 C 0.6078(5) -0.0989(4) 0.4226(3) 0.0330(14) Uani 1 1 d .
H28 H 0.5578 -0.0604 0.4403 0.040 Uiso 1 1 calc R
I1 I 0.10533(4) 0.69133(4) 0.11605(3) 0.06813(19) Uani 1 1 d .
I2 I 0.32314(5) 1.05932(4) 0.02962(5) 0.1012(3) Uani 1 1 d .
I3 I 0.99681(4) 1.11953(3) 0.08103(3) 0.05525(17) Uani 1 1 d .
I4 I 1.05030(4) 0.93714(4) 0.40336(3) 0.05309(16) 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'
Zn Zn 0.2839 1.4301 '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_3
O1 Zn1 N1 115.84(19) .
O1 Zn1 O3 101.52(18) .
N1 Zn1 O3 126.65(19) .
O1 Zn1 N4 107.4(2) 4_565
N1 Zn1 N4 106.93(19) 4_565
O3 Zn1 N4 95.70(19) 4_565
C17 N1 C15 105.1(5) .
C17 N1 Zn1 123.8(4) .
C15 N1 Zn1 130.8(4) .
C17 N2 C16 107.6(5) .
C17 N2 C18 123.6(5) .
C16 N2 C18 127.4(5) .
C28 N3 C26 106.1(5) .
C28 N3 C25 126.5(6) .
C26 N3 C25 127.4(6) .
C28 N4 C27 105.1(5) .
C28 N4 Zn1 129.6(4) 4_566
C27 N4 Zn1 124.1(4) 4_566
C7 O1 Zn1 110.2(3) .
C14 O3 Zn1 105.1(4) .
C6 C1 C2 119.6(6) .
C6 C1 C7 120.5(5) .
C2 C1 C7 119.5(5) .
C3 C2 C1 119.5(5) .
C2 C3 C4 121.4(6) .
C2 C3 I1 118.5(5) .
C4 C3 I1 120.1(5) .
C5 C4 C3 117.9(6) .
C6 C5 C4 121.9(6) .
C6 C5 I2 120.0(5) .
C4 C5 I2 117.9(5) .
C5 C6 C1 119.6(6) .
O2 C7 O1 125.3(6) .
O2 C7 C1 117.5(5) .
O1 C7 C1 117.1(5) .
C9 C8 C13 120.6(5) .
C9 C8 C14 120.4(5) .
C13 C8 C14 118.9(5) .
C8 C9 C10 118.5(5) .
C11 C10 C9 122.2(5) .
C11 C10 I3 118.9(4) .
C9 C10 I3 118.9(5) .
C10 C11 C12 118.0(5) .
C13 C12 C11 121.7(5) .
C13 C12 I4 118.1(4) .
C11 C12 I4 120.2(4) .
C12 C13 C8 119.0(5) .
O4 C14 O3 124.1(6) .
O4 C14 C8 118.6(6) .
O3 C14 C8 117.3(6) .
C16 C15 N1 110.0(5) .
C15 C16 N2 106.4(5) .
N1 C17 N2 110.8(5) .
N2 C18 C19 113.9(5) .
C20 C19 C24 118.5(6) .
C20 C19 C18 119.0(7) .
C24 C19 C18 122.5(6) .
C19 C20 C21 120.0(7) .
C22 C21 C20 121.7(6) .
C21 C22 C23 117.2(6) .
C21 C22 C25 122.6(6) .
C23 C22 C25 120.2(6) .
C24 C23 C22 121.5(7) .
C23 C24 C19 120.8(6) .
N3 C25 C22 113.7(5) .
C27 C26 N3 107.0(6) .
C26 C27 N4 110.0(6) .
N4 C28 N3 111.8(5) .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Zn1 O1 1.981(4) .
Zn1 N1 1.993(4) .
Zn1 O3 2.002(4) .
Zn1 N4 2.032(5) 4_565
N1 C17 1.327(7) .
N1 C15 1.375(7) .
N2 C17 1.341(7) .
N2 C16 1.362(7) .
N2 C18 1.478(7) .
N3 C28 1.342(7) .
N3 C26 1.389(9) .
N3 C25 1.444(8) .
N4 C28 1.326(7) .
N4 C27 1.380(8) .
N4 Zn1 2.032(5) 4_566
O1 C7 1.269(7) .
O2 C7 1.230(6) .
O3 C14 1.255(7) .
O4 C14 1.240(7) .
C1 C6 1.390(8) .
C1 C2 1.390(8) .
C1 C7 1.514(8) .
C2 C3 1.384(8) .
C3 C4 1.391(9) .
C3 I1 2.098(7) .
C4 C5 1.379(10) .
C5 C6 1.376(9) .
C5 I2 2.089(6) .
C8 C9 1.384(8) .
C8 C13 1.389(8) .
C8 C14 1.526(8) .
C9 C10 1.388(8) .
C10 C11 1.377(8) .
C10 I3 2.112(6) .
C11 C12 1.382(8) .
C12 C13 1.383(8) .
C12 I4 2.097(6) .
C15 C16 1.340(8) .
C18 C19 1.519(8) .
C19 C20 1.367(9) .
C19 C24 1.376(10) .
C20 C21 1.390(9) .
C21 C22 1.370(9) .
C22 C23 1.376(9) .
C22 C25 1.525(8) .
C23 C24 1.370(10) .
C26 C27 1.332(9) .
