#------------------------------------------------------------------------------
#$Date: 2017-04-05 12:31:31 +0300 (Wed, 05 Apr 2017) $
#$Revision: 195016 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/22/76/7227657.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_7227657
loop_
_publ_author_name
'Afkhami, Farhad Akbari'
'Khandar, Ali Akbar'
'Mahmoudi, Ghodrat'
'Maniukiewicz, Waldemar'
'Gurbanov, Atash V.'
'Zubkov, Fedor I.'
'Şahin, Onur'
'Yesilel, Okan Zafer'
'Frontera, Antonio'
_publ_section_title
;
 Chelate ring stacking interactions in the supramolecular assemblies of
 Zn(ii)and Cd(ii) coordination compounds: a combined experimental and
 theoretical study
;
_journal_issue                   10
_journal_name_full               CrystEngComm
_journal_page_first              1389
_journal_paper_doi               10.1039/C6CE02666D
_journal_volume                  19
_journal_year                    2017
_chemical_formula_moiety         'C72 H52 I2 N16 O4 Zn4, I4 Zn, 4(O)'
_chemical_formula_sum            'C72 H52 I6 N16 O8 Zn5'
_chemical_formula_weight         2357.65
_chemical_name_systematic
;
 ?
;
_space_group_crystal_system      monoclinic
_space_group_IT_number           15
_space_group_name_Hall           '-C 2yc'
_space_group_name_H-M_alt        'C 1 2/c 1'
_symmetry_space_group_name_Hall  '-C 2yc'
_symmetry_space_group_name_H-M   'C 1 2/c 1'
_atom_sites_solution_hydrogens   geom
_audit_creation_method           SHELXL-2013
_audit_update_record
;
2016-12-29 deposited with the CCDC.
2017-02-08 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 98.543(2)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   29.7670(12)
_cell_length_b                   10.3466(4)
_cell_length_c                   25.8735(10)
_cell_measurement_reflns_used    6800
_cell_measurement_temperature    100
_cell_measurement_theta_max      28.2
_cell_measurement_theta_min      2.5
_cell_volume                     7880.3(5)
_computing_cell_refinement       'STOE IPDS software'
_computing_data_collection       'STOE IPDS software'
_computing_data_reduction        'STOE IPDS software, STOE X-RED'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      100
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 0.995
_diffrn_measurement_device_type  'STOE IPDS-1'
_diffrn_measurement_method       '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  0.0728
_diffrn_reflns_av_unetI/netI     0.0595
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 0.995
_diffrn_reflns_limit_h_max       36
_diffrn_reflns_limit_h_min       -37
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_l_max       32
_diffrn_reflns_limit_l_min       -32
_diffrn_reflns_number            43440
_diffrn_reflns_point_group_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 0.995
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         26.484
_diffrn_reflns_theta_min         1.384
_exptl_absorpt_coefficient_mu    3.914
_exptl_absorpt_correction_T_max  0.54
_exptl_absorpt_correction_T_min  0.48
_exptl_absorpt_correction_type   numerical
_exptl_absorpt_process_details   'Walker, N. & Stuart, D. (1983)'
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.987
_exptl_crystal_description       'block (fragment)'
_exptl_crystal_F_000             4512
_exptl_crystal_size_max          0.40
_exptl_crystal_size_mid          0.35
_exptl_crystal_size_min          0.32
_refine_diff_density_max         2.058
_refine_diff_density_min         -2.637
_refine_diff_density_rms         0.156
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.020
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     483
_refine_ls_number_reflns         8113
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.020
_refine_ls_R_factor_all          0.0880
_refine_ls_R_factor_gt           0.0538
_refine_ls_shift/su_max          0.003
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[σ²(Fo²)+(0.0450P)²+118.6107P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1108
_refine_ls_wR_factor_ref         0.1243
_reflns_Friedel_coverage         0.000
_reflns_number_gt                5835
_reflns_number_total             8113
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            c6ce02666d2.cif
_cod_data_source_block           s1
_cod_depositor_comments
'Adding full bibliography for 7227656--7227662.cif.'
_cod_database_code               7227657
_shelx_space_group_comment
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;
_shelxl_version_number           2013-4
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, y, -z+1/2'
'x+1/2, y+1/2, z'
'-x+1/2, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -y, z-1/2'
'-x+1/2, -y+1/2, -z'
'x+1/2, -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_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
I1 I -0.33523(2) 1.57858(4) 0.14584(2) 0.02798(13) Uani 1 1 d . . .
I2 I 0.03454(2) 0.82050(8) 0.18371(3) 0.0786(3) Uani 1 1 d . . .
I3 I 0.06294(2) 0.51612(6) 0.29532(2) 0.04131(16) Uani 1 1 d . . .
Zn1 Zn -0.25341(3) 1.57436(7) 0.10521(3) 0.02174(18) Uani 1 1 d . . .
Zn2 Zn -0.15526(3) 1.59704(8) 0.00816(3) 0.0262(2) Uani 1 1 d . . .
Zn3 Zn 0.0000 0.67115(14) 0.2500 0.0421(3) Uani 1 2 d S T P
O1 O -0.19450(16) 1.5208(4) 0.06880(17) 0.0222(10) Uani 1 1 d . . .
O1W O -0.4304(3) 1.4055(11) -0.2284(3) 0.114(4) Uani 1 1 d . . .
O2 O -0.29071(16) 1.5451(4) 0.02967(16) 0.0229(10) Uani 1 1 d . . .
N1 N -0.1058(2) 1.5665(6) -0.0430(3) 0.0380(16) Uani 1 1 d . . .
O2W O -0.4909(8) 1.2575(19) -0.2907(9) 0.272(10) Uani 1 1 d . . .
N2 N -0.1250(2) 1.4260(5) 0.0333(2) 0.0241(13) Uani 1 1 d . . .
N3 N -0.1384(2) 1.3621(5) 0.0750(2) 0.0248(13) Uani 1 1 d . . .
N4 N -0.2272(2) 1.4120(5) 0.1495(2) 0.0238(13) Uani 1 1 d . . .
N5 N -0.2147(2) 1.7094(6) 0.1588(2) 0.0237(13) Uani 1 1 d . . .
N6 N -0.26990(19) 1.7633(5) 0.0737(2) 0.0202(12) Uani 1 1 d . . .
N7 N -0.30230(19) 1.7670(5) 0.0300(2) 0.0186(12) Uani 1 1 d . . .
N8 N -0.3656(2) 1.7460(6) -0.0540(2) 0.0261(13) Uani 1 1 d . . .
C1 C -0.0818(3) 1.4557(8) -0.0346(3) 0.039(2) Uani 1 1 d . . .
C3 C -0.0974(3) 1.6438(9) -0.0820(4) 0.056(3) Uani 1 1 d . . .
H3A H -0.1142 1.7217 -0.0882 0.067 Uiso 1 1 calc R U .
C4 C -0.0651(4) 1.6145(11) -0.1136(4) 0.075(4) Uani 1 1 d . . .
H4A H -0.0593 1.6720 -0.1404 0.090 Uiso 1 1 calc R U .
C5 C -0.0416(4) 1.5000(11) -0.1050(5) 0.074(4) Uani 1 1 d . . .
H5A H -0.0204 1.4751 -0.1272 0.089 Uiso 1 1 calc R U .
C6 C -0.0491(3) 1.4216(9) -0.0639(4) 0.051(2) Uani 1 1 d . . .
H6A H -0.0318 1.3451 -0.0561 0.061 Uiso 1 1 calc R U .
C7 C -0.0940(2) 1.3770(7) 0.0097(3) 0.0290(17) Uani 1 1 d . . .
C8 C -0.0716(3) 1.2514(8) 0.0245(3) 0.037(2) Uani 1 1 d . . .
C9 C -0.0762(3) 1.1474(8) -0.0109(4) 0.043(2) Uani 1 1 d . . .
H9A H -0.0927 1.1574 -0.0451 0.052 Uiso 1 1 calc R U .
C10 C -0.0563(3) 1.0305(9) 0.0049(5) 0.059(3) Uani 1 1 d . . .
H10A H -0.0601 0.9585 -0.0182 0.071 Uiso 1 1 calc R U .
C11 C -0.0311(4) 1.0175(11) 0.0535(5) 0.065(3) Uani 1 1 d . . .
H11A H -0.0170 0.9371 0.0634 0.078 Uiso 1 1 calc R U .
C12 C -0.0260(3) 1.1183(10) 0.0882(4) 0.056(3) Uani 1 1 d . . .
H12A H -0.0079 1.1086 0.1214 0.067 Uiso 1 1 calc R U .
C13 C -0.0475(3) 1.2342(9) 0.0743(4) 0.045(2) Uani 1 1 d . . .
H13A H -0.0458 1.3027 0.0990 0.055 Uiso 1 1 calc R U .
C14 C -0.1729(2) 1.4236(6) 0.0902(2) 0.0227(15) Uani 1 1 d . . .
C15 C -0.1870(2) 1.3703(6) 0.1391(2) 0.0209(15) Uani 1 1 d . . .
C16 C -0.2413(3) 1.3712(7) 0.1940(3) 0.0308(17) Uani 1 1 d . . .
H16A H -0.2704 1.3967 0.2012 0.037 Uiso 1 1 calc R U .
C17 C -0.2143(3) 1.2928(7) 0.2295(3) 0.0326(18) Uani 1 1 d . . .
H17A H -0.2247 1.2664 0.2609 0.039 Uiso 1 1 calc R U .
C18 C -0.1729(3) 1.2542(7) 0.2191(3) 0.0280(17) Uani 1 1 d . . .
H18A H -0.1537 1.2025 0.2434 0.034 Uiso 1 1 calc R U .
C19 C -0.1593(3) 1.2912(6) 0.1726(3) 0.0254(16) Uani 1 1 d . . .
H19A H -0.1310 1.2623 0.1638 0.030 Uiso 1 1 calc R U .
C20 C -0.2260(2) 1.8352(6) 0.1502(2) 0.0218(15) Uani 1 1 d . . .
C21 C -0.2054(3) 1.9329(7) 0.1813(3) 0.0303(17) Uani 1 1 d . . .
H21A H -0.2143 2.0203 0.1750 0.036 Uiso 1 1 calc R U .
C22 C -0.1712(3) 1.9011(8) 0.2219(3) 0.0328(18) Uani 1 1 d . . .
H22A H -0.1562 1.9670 0.2436 0.039 Uiso 1 1 calc R U .
C23 C -0.1594(2) 1.7751(8) 0.2306(3) 0.0300(17) Uani 1 1 d . . .
H23A H -0.1362 1.7516 0.2583 0.036 Uiso 1 1 calc R U .
C24 C -0.1820(3) 1.6815(7) 0.1980(3) 0.0290(17) Uani 1 1 d . . .
H24A H -0.1736 1.5935 0.2041 0.035 Uiso 1 1 calc R U .
C25 C -0.2605(2) 1.8627(7) 0.1031(3) 0.0235(15) Uani 1 1 d . . .
C26 C -0.2812(2) 1.9948(7) 0.0953(3) 0.0255(16) Uani 1 1 d . . .
C27 C -0.3076(3) 2.0417(8) 0.1315(3) 0.042(2) Uani 1 1 d . . .
H27A H -0.3133 1.9895 0.1600 0.050 Uiso 1 1 calc R U .
C28 C -0.3253(3) 2.1654(9) 0.1251(3) 0.047(2) Uani 1 1 d . . .
H28A H -0.3437 2.1981 0.1492 0.056 Uiso 1 1 calc R U .
C29 C -0.3164(3) 2.2412(8) 0.0841(3) 0.040(2) Uani 1 1 d . . .
H29A H -0.3282 2.3266 0.0803 0.049 Uiso 1 1 calc R U .
C30 C -0.2907(3) 2.1941(7) 0.0489(3) 0.0327(18) Uani 1 1 d . . .
H30A H -0.2850 2.2469 0.0206 0.039 Uiso 1 1 calc R U .
C31 C -0.2730(3) 2.0710(7) 0.0538(3) 0.0283(16) Uani 1 1 d . . .
H31A H -0.2554 2.0387 0.0289 0.034 Uiso 1 1 calc R U .
C32 C -0.3093(2) 1.6458(7) 0.0106(2) 0.0217(15) Uani 1 1 d . . .
C33 C -0.3436(2) 1.6360(7) -0.0388(2) 0.0221(15) Uani 1 1 d . . .
C34 C -0.3499(2) 1.5221(7) -0.0663(3) 0.0273(16) Uani 1 1 d . . .
H34A H -0.3343 1.4454 -0.0540 0.033 Uiso 1 1 calc R U .
C35 C -0.3800(3) 1.5237(9) -0.1129(3) 0.0362(19) Uani 1 1 d . . .
H35A H -0.3850 1.4475 -0.1334 0.043 Uiso 1 1 calc R U .
C36 C -0.4023(3) 1.6353(9) -0.1289(3) 0.0368(19) Uani 1 1 d . . .
H36A H -0.4227 1.6375 -0.1608 0.044 Uiso 1 1 calc R U .
C37 C -0.3950(3) 1.7457(8) -0.0980(3) 0.0338(18) Uani 1 1 d . . .
H37A H -0.4115 1.8223 -0.1085 0.041 Uiso 1 1 calc R U .
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_1
_geom_angle_site_symmetry_3
N4 Zn1 O2 119.1(2) . .
N4 Zn1 N6 166.8(2) . .
O2 Zn1 N6 73.84(19) . .
N4 Zn1 N5 92.7(2) . .
O2 Zn1 N5 146.58(19) . .
N6 Zn1 N5 74.1(2) . .
N4 Zn1 O1 77.12(19) . .
O2 Zn1 O1 84.85(17) . .
N6 Zn1 O1 102.76(18) . .
N5 Zn1 O1 93.14(19) . .
N4 Zn1 I1 94.60(15) . .
O2 Zn1 I1 89.00(13) . .
N6 Zn1 I1 88.02(14) . .
N5 Zn1 I1 99.16(15) . .
O1 Zn1 I1 165.53(12) . .
N7 Zn2 N2 163.6(2) 7_485 .
N7 Zn2 N8 81.2(2) 7_485 7_485
N2 Zn2 N8 114.8(2) . 7_485
N7 Zn2 N1 103.6(2) 7_485 .
N2 Zn2 N1 76.0(2) . .
N8 Zn2 N1 107.3(3) 7_485 .
N7 Zn2 O1 103.40(19) 7_485 .
N2 Zn2 O1 73.91(19) . .
N8 Zn2 O1 91.02(19) 7_485 .
N1 Zn2 O1 149.3(2) . .
I3 Zn3 I3 104.12(6) 2 .
I3 Zn3 I2 109.28(2) 2 2
I3 Zn3 I2 113.12(2) . 2
I3 Zn3 I2 113.12(2) 2 .
I3 Zn3 I2 109.29(2) . .
I2 Zn3 I2 107.99(7) 2 .
C14 O1 Zn1 113.5(4) . .
C14 O1 Zn2 107.5(4) . .
Zn1 O1 Zn2 138.7(2) . .
C32 O2 Zn1 112.7(4) . .
C3 N1 C1 118.4(7) . .
C3 N1 Zn2 126.7(6) . .
C1 N1 Zn2 114.8(5) . .
C7 N2 N3 119.7(6) . .
C7 N2 Zn2 120.3(5) . .
N3 N2 Zn2 120.0(4) . .
C14 N3 N2 109.4(5) . .
C15 N4 C16 118.0(6) . .
C15 N4 Zn1 114.6(4) . .
C16 N4 Zn1 125.1(5) . .
C24 N5 C20 118.0(6) . .
C24 N5 Zn1 127.3(5) . .
C20 N5 Zn1 114.7(4) . .
C25 N6 N7 122.0(6) . .
C25 N6 Zn1 119.2(4) . .
N7 N6 Zn1 115.5(4) . .
C32 N7 N6 109.3(5) . .
C32 N7 Zn2 114.1(4) . 7_485
N6 N7 Zn2 136.4(4) . 7_485
C37 N8 C33 118.7(6) . .
C37 N8 Zn2 127.0(5) . 7_485
C33 N8 Zn2 114.1(5) . 7_485
N1 C1 C6 122.1(7) . .
N1 C1 C7 113.9(7) . .
C6 C1 C7 124.0(7) . .
N1 C3 C4 122.5(8) . .
C5 C4 C3 118.3(8) . .
C4 C5 C6 119.5(9) . .
C1 C6 C5 119.1(8) . .
N2 C7 C8 123.3(6) . .
N2 C7 C1 115.0(7) . .
C8 C7 C1 121.7(6) . .
C13 C8 C9 119.5(8) . .
C13 C8 C7 120.1(8) . .
C9 C8 C7 120.3(8) . .
C10 C9 C8 118.7(9) . .
C11 C10 C9 120.6(10) . .
C12 C11 C10 121.2(9) . .
C11 C12 C13 119.4(10) . .
C12 C13 C8 120.5(9) . .
O1 C14 N3 128.1(6) . .
O1 C14 C15 118.1(6) . .
N3 C14 C15 113.8(6) . .
N4 C15 C19 122.6(6) . .
N4 C15 C14 115.0(6) . .
C19 C15 C14 122.3(6) . .
N4 C16 C17 121.7(7) . .
C18 C17 C16 119.4(6) . .
C17 C18 C19 119.0(7) . .
C15 C19 C18 119.2(7) . .
N5 C20 C21 122.1(7) . .
N5 C20 C25 116.0(6) . .
C21 C20 C25 121.8(6) . .
C20 C21 C22 118.7(7) . .
C23 C22 C21 119.6(7) . .
C22 C23 C24 118.6(7) . .
N5 C24 C23 123.0(7) . .
N6 C25 C20 113.1(6) . .
N6 C25 C26 126.9(6) . .
C20 C25 C26 120.0(6) . .
C31 C26 C27 120.3(7) . .
C31 C26 C25 120.6(6) . .
C27 C26 C25 119.1(6) . .
C28 C27 C26 118.9(7) . .
C29 C28 C27 120.3(7) . .
C30 C29 C28 120.2(8) . .
C29 C30 C31 120.9(7) . .
C30 C31 C26 119.4(7) . .
O2 C32 N7 126.3(6) . .
O2 C32 C33 118.8(6) . .
N7 C32 C33 114.9(6) . .
N8 C33 C34 123.5(7) . .
N8 C33 C32 115.4(6) . .
C34 C33 C32 121.1(6) . .
C33 C34 C35 117.3(7) . .
C36 C35 C34 119.7(8) . .
C35 C36 C37 119.5(7) . .
N8 C37 C36 121.4(7) . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
I1 Zn1 2.7928(9) .
I2 Zn3 2.6288(11) .
I3 Zn3 2.6087(10) .
Zn1 N4 2.116(6) .
Zn1 O2 2.121(5) .
Zn1 N6 2.147(5) .
Zn1 N5 2.174(6) .
Zn1 O1 2.182(4) .
Zn2 N7 2.044(5) 7_485
Zn2 N2 2.047(6) .
Zn2 N8 2.052(6) 7_485
Zn2 N1 2.146(6) .
Zn2 O1 2.235(4) .
Zn3 I3 2.6087(10) 2
Zn3 I2 2.6288(11) 2
O1 C14 1.275(8) .
O2 C32 1.247(8) .
N1 C3 1.340(10) .
N1 C1 1.350(10) .
N2 C7 1.285(9) .
N2 N3 1.376(7) .
N3 C14 1.315(9) .
N4 C15 1.338(9) .
N4 C16 1.350(8) .
N5 C24 1.330(9) .
N5 C20 1.355(9) .
N6 C25 1.285(9) .
N6 N7 1.374(7) .
N7 C32 1.355(9) .
N7 Zn2 2.044(5) 7_485
N8 C37 1.329(9) .
N8 C33 1.343(9) .
N8 Zn2 2.052(6) 7_485
C1 C6 1.366(11) .
C1 C7 1.493(10) .
C3 C4 1.383(12) .
C4 C5 1.377(14) .
C5 C6 1.383(12) .
C7 C8 1.483(11) .
C8 C13 1.390(12) .
C8 C9 1.408(12) .
C9 C10 1.382(13) .
C10 C11 1.373(15) .
C11 C12 1.368(15) .
C12 C13 1.381(12) .
C14 C15 1.497(9) .
C15 C19 1.374(9) .
C16 C17 1.388(10) .
C17 C18 1.360(11) .
C18 C19 1.380(9) .
C20 C21 1.378(10) .
C20 C25 1.500(10) .
C21 C22 1.390(11) .
C22 C23 1.360(11) .
C23 C24 1.390(10) .
C25 C26 1.500(10) .
C26 C31 1.380(10) .
C26 C27 1.397(10) .
C27 C28 1.385(12) .
C28 C29 1.377(12) .
C29 C30 1.363(11) .
C30 C31 1.377(10) .
C32 C33 1.515(10) .
C33 C34 1.375(10) .
C34 C35 1.391(10) .
C35 C36 1.366(12) .
C36 C37 1.393(11) .
