#------------------------------------------------------------------------------
#$Date: 2025-08-22 17:55:42 +0300 (Fri, 22 Aug 2025) $
#$Revision: 301864 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/21/54/7215412.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_7215412
loop_
_publ_author_name
'Sengupta, Satirtha'
'Goswami, Arijit'
'Ganguly, Sumi'
'Bala, Sukhen'
'Bhunia, Manas Kumar'
'Mondal, Raju'
_publ_section_title
;
 Influence of chloro⋯chloro interaction and π--π stacking in 3D
 supramolecular framework construction
;
_journal_issue                   20
_journal_name_full               CrystEngComm
_journal_page_first              6136
_journal_paper_doi               10.1039/c1ce05345k
_journal_volume                  13
_journal_year                    2011
_chemical_formula_sum            'C68 H36 Cl12 N8 O12 Zn4'
_chemical_formula_weight         1843.93
_space_group_IT_number           2
_symmetry_cell_setting           triclinic
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                106.761(3)
_cell_angle_beta                 102.853(3)
_cell_angle_gamma                108.249(2)
_cell_formula_units_Z            1
_cell_length_a                   10.9481(8)
_cell_length_b                   13.2205(9)
_cell_length_c                   13.9222(16)
_cell_measurement_reflns_used    7100
_cell_measurement_temperature    120(2)
_cell_measurement_theta_max      26.16
_cell_measurement_theta_min      2.61
_cell_volume                     1720.6(3)
_computing_cell_refinement       'Bruker APEX-2'
_computing_data_collection       'Bruker APEX-2'
_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      120(2)
_diffrn_detector_area_resol_mean 8
_diffrn_measured_fraction_theta_full 0.957
_diffrn_measured_fraction_theta_max 0.957
_diffrn_measurement_device_type  'Bruker APEX-2 CCD area detector'
_diffrn_measurement_method       '/w 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  0.0283
_diffrn_reflns_av_sigmaI/netI    0.0332
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_k_min       -17
_diffrn_reflns_limit_l_max       18
_diffrn_reflns_limit_l_min       -18
_diffrn_reflns_number            23078
_diffrn_reflns_theta_full        27.50
_diffrn_reflns_theta_max         27.50
_diffrn_reflns_theta_min         1.63
_diffrn_standards_decay_%        0
_exptl_absorpt_coefficient_mu    1.914
_exptl_absorpt_correction_T_max  1.0000
_exptl_absorpt_correction_T_min  0.802189
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
'SADABS v.2.03 (Bruker, 2001), R(int)=0.0548 before correction'
_exptl_crystal_colour            Yellow
_exptl_crystal_density_diffrn    1.780
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       Block
_exptl_crystal_F_000             920
_exptl_crystal_size_max          0.32
_exptl_crystal_size_mid          0.30
_exptl_crystal_size_min          0.26
_refine_diff_density_max         0.315
_refine_diff_density_min         -0.342
_refine_diff_density_rms         0.057
_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     469
_refine_ls_number_reflns         7561
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.061
_refine_ls_R_factor_all          0.0436
_refine_ls_R_factor_gt           0.0299
_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)+(0.0351P)²+0.0000P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0681
_refine_ls_wR_factor_ref         0.0719
_reflns_number_gt                5957
_reflns_number_total             7561
_reflns_threshold_expression     I>2σ(I)
_cod_data_source_file            c1ce05345k.txt
_cod_data_source_block           09tba040
_cod_depositor_comments
;
The following automatic conversions were performed:

'_symmetry_cell_setting' value 'Triclinic' changed to 'triclinic'
according to
/usr/data/users/saulius/automatic-downloads/retrospective/RSC/lib/dictionaries/cif_core.dic
dictionary named 'cif_core.dic' version 2.4.2 from 2011-04-26.

Automatic conversion script
Id: cif_fix_values 2281 2013-09-26 08:29:07Z andrius 

The following automatic conversions were performed:

'_exptl_crystal_density_meas' value 'not measured' was changed to '?'
- the value is perceived as not measured.

Automatic conversion script
Id: cif_fix_values 3008 2015-01-20 13:52:24Z robertas 
;
_cod_original_sg_symbol_H-M      P-1
_cod_database_code               7215412
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, -y, -z'
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 0.26171(2) 0.54756(2) 0.422615(19) 0.02959(7) Uani 1 1 d .
Zn2 Zn 0.31502(2) 0.17262(2) 0.243668(18) 0.03146(7) Uani 1 1 d .
Cl1 Cl 0.17239(8) 0.48440(7) 0.09268(6) 0.0664(2) Uani 1 1 d .
Cl2 Cl 0.25170(8) 0.45230(7) -0.11209(5) 0.0680(2) Uani 1 1 d .
Cl3 Cl 0.54667(7) 0.22528(6) 0.00071(6) 0.05928(18) Uani 1 1 d .
Cl4 Cl 0.10124(6) 0.74468(7) 0.24374(6) 0.0661(2) Uani 1 1 d .
Cl5 Cl 0.61486(7) 1.02056(6) 0.31372(6) 0.05561(18) Uani 1 1 d .
Cl6 Cl 0.72631(6) 0.94286(6) 0.49368(5) 0.04948(16) Uani 1 1 d .
O1 O 0.32028(15) 0.49243(13) 0.30025(12) 0.0371(4) Uani 1 1 d .
N1 N 0.23543(18) 0.01765(16) 0.09931(14) 0.0371(4) Uani 1 1 d .
C1 C 0.0389(3) -0.1493(2) -0.0243(2) 0.0536(7) Uani 1 1 d .
H1A H -0.0512 -0.1997 -0.0415 0.064 Uiso 1 1 calc R
O2 O 0.25621(16) 0.30755(13) 0.27512(12) 0.0399(4) Uani 1 1 d .
N2 N 0.11683(17) 0.06998(15) 0.23927(14) 0.0353(4) Uani 1 1 d .
C2 C -0.1373(3) -0.0682(2) 0.2277(2) 0.0563(7) Uani 1 1 d .
H2A H -0.2237 -0.1149 0.2232 0.068 Uiso 1 1 calc R
O3 O 0.59492(15) 0.84757(12) 0.62918(11) 0.0373(4) Uani 1 1 d .
N3 N 0.24371(17) 0.44621(15) 0.51298(13) 0.0314(4) Uani 1 1 d .
C3 C 0.3353(3) 0.3778(2) 0.6396(2) 0.0496(6) Uani 1 1 d .
H3A H 0.4113 0.3772 0.6850 0.059 Uiso 1 1 calc R
O4 O 0.45182(15) 0.66607(12) 0.53196(12) 0.0376(4) Uani 1 1 d .
N4 N 0.04531(17) 0.44726(15) 0.36648(14) 0.0323(4) Uani 1 1 d .
O5 O 0.44690(14) 0.25381(13) 0.18441(11) 0.0360(3) Uani 1 1 d .
C5 C 0.3004(3) -0.0015(2) 0.0295(2) 0.0485(6) Uani 1 1 d .
H5A H 0.3906 0.0492 0.0478 0.058 Uiso 1 1 calc R
O6 O 0.22464(14) 0.68020(12) 0.41006(12) 0.0346(3) Uani 1 1 d .
C6 C 0.1064(3) -0.1666(2) -0.0952(2) 0.0614(8) Uani 1 1 d .
H6A H 0.0622 -0.2279 -0.1614 0.074 Uiso 1 1 calc R
C7 C -0.0594(3) 0.0324(2) 0.3146(2) 0.0522(7) Uani 1 1 d .
H7A H -0.0910 0.0552 0.3705 0.063 Uiso 1 1 calc R
C8 C -0.0870(2) -0.1005(2) 0.1462(2) 0.0500(6) Uani 1 1 d .
H8A H -0.1389 -0.1691 0.0868 0.060 Uiso 1 1 calc R
C9 C 0.2045(3) 0.3091(2) 0.62820(19) 0.0487(6) Uani 1 1 d .
H9A H 0.1916 0.2633 0.6678 0.058 Uiso 1 1 calc R
C10 C 0.4000(2) 0.3463(2) -0.03774(18) 0.0441(6) Uani 1 1 d .
H10A H 0.4275 0.3411 -0.0969 0.053 Uiso 1 1 calc R
C11 C 0.2755(2) 0.7992(2) 0.31519(18) 0.0379(5) Uani 1 1 d .
C12 C -0.1876(2) 0.3897(2) 0.26282(19) 0.0430(6) Uani 1 1 d .
H12A H -0.2509 0.3948 0.2096 0.052 Uiso 1 1 calc R
C13 C 0.3649(2) 0.8785(2) 0.29184(19) 0.0423(6) Uani 1 1 d .
H13A H 0.3332 0.9033 0.2390 0.051 Uiso 1 1 calc R
C14 C -0.0486(2) 0.45402(19) 0.29212(18) 0.0388(5) Uani 1 1 d .
H14A H -0.0198 0.5039 0.2586 0.047 Uiso 1 1 calc R
C15 C 0.0677(2) 0.0994(2) 0.31723(19) 0.0447(6) Uani 1 1 d .
H15A H 0.1212 0.1681 0.3762 0.054 Uiso 1 1 calc R
C16 C 0.2398(3) -0.0927(2) -0.0677(2) 0.0572(7) Uani 1 1 d .
H16A H 0.2883 -0.1040 -0.1140 0.069 Uiso 1 1 calc R
C17 C 0.3156(2) 0.4027(2) -0.01859(18) 0.0439(6) Uani 1 1 d .
C18 C 0.4432(2) 0.2979(2) 0.03059(18) 0.0389(5) Uani 1 1 d .
C19 C -0.2298(2) 0.3180(2) 0.31420(19) 0.0431(6) Uani 1 1 d .
H19A H -0.3226 0.2745 0.2967 0.052 Uiso 1 1 calc R
C20 C 0.1055(2) -0.05626(19) 0.07333(17) 0.0347(5) Uani 1 1 d .
C21 C 0.2817(2) 0.4164(2) 0.07294(18) 0.0392(5) Uani 1 1 d .
C22 C 0.0928(2) 0.3083(2) 0.55832(18) 0.0410(5) Uani 1 1 d .
H22A H 0.0041 0.2633 0.5509 0.049 Uiso 1 1 calc R
C23 C -0.1337(2) 0.3112(2) 0.39183(18) 0.0380(5) Uani 1 1 d .
H23A H -0.1608 0.2628 0.4271 0.046 Uiso 1 1 calc R
C24 C 0.3279(2) 0.36944(18) 0.14429(16) 0.0319(5) Uani 1 1 d .
C25 C 0.5504(2) 0.88711(18) 0.42828(17) 0.0320(5) Uani 1 1 d .
C26 C 0.1160(2) 0.37649(18) 0.49923(16) 0.0302(5) Uani 1 1 d .
C27 C 0.3505(2) 0.4469(2) 0.58226(18) 0.0408(5) Uani 1 1 d .
H27A H 0.4384 0.4960 0.5920 0.049 Uiso 1 1 calc R
C28 C 0.3168(2) 0.75757(17) 0.39404(16) 0.0291(4) Uani 1 1 d .
C30 C 0.5039(2) 0.92169(19) 0.34816(19) 0.0368(5) Uani 1 1 d .
C31 C 0.4074(2) 0.30381(18) 0.12338(16) 0.0318(5) Uani 1 1 d .
C32 C 0.0043(2) 0.37727(18) 0.41700(16) 0.0303(5) Uani 1 1 d .
C34 C 0.0411(2) -0.02969(19) 0.15453(18) 0.0354(5) Uani 1 1 d .
C36 C 0.5046(2) 0.76969(18) 0.54346(16) 0.0288(4) Uani 1 1 d .
C38 C 0.2989(2) 0.39072(19) 0.24731(16) 0.0305(5) Uani 1 1 d .
C39 C 0.4587(2) 0.80592(17) 0.45348(16) 0.0280(4) 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'
Cl Cl 0.1484 0.1585 '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'
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
O6 Zn1 O1 104.76(6) . .
O6 Zn1 O4 86.89(6) . .
O1 Zn1 O4 98.14(6) . .
O6 Zn1 N3 140.34(7) . .
O1 Zn1 N3 114.66(7) . .
O4 Zn1 N3 91.60(6) . .
O6 Zn1 N4 89.03(6) . .
O1 Zn1 N4 105.02(7) . .
O4 Zn1 N4 156.76(7) . .
N3 Zn1 N4 77.15(6) . .
O3 Zn2 O5 113.08(6) 2_666 .
O3 Zn2 O2 114.48(6) 2_666 .
O5 Zn2 O2 89.10(6) . .
O3 Zn2 N2 91.25(6) 2_666 .
O5 Zn2 N2 154.87(6) . .
O2 Zn2 N2 86.17(6) . .
O3 Zn2 N1 112.58(6) 2_666 .
O5 Zn2 N1 89.47(7) . .
O2 Zn2 N1 129.22(7) . .
N2 Zn2 N1 74.74(7) . .
C38 O1 Zn1 127.51(14) . .
C5 N1 C20 118.5(2) . .
C5 N1 Zn2 124.49(16) . .
C20 N1 Zn2 116.49(15) . .
C6 C1 C20 119.7(2) . .
C6 C1 H1A 120.2 . .
C20 C1 H1A 120.2 . .
C38 O2 Zn2 123.25(14) . .
C15 N2 C34 119.0(2) . .
C15 N2 Zn2 123.10(15) . .
C34 N2 Zn2 117.88(15) . .
C7 C2 C8 119.7(2) . .
C7 C2 H2A 120.2 . .
C8 C2 H2A 120.2 . .
C36 O3 Zn2 127.17(13) . 2_666
C27 N3 C26 119.30(18) . .
C27 N3 Zn1 123.77(15) . .
C26 N3 Zn1 116.93(13) . .
C27 C3 C9 118.4(2) . .
C27 C3 H3A 120.8 . .
C9 C3 H3A 120.8 . .
C36 O4 Zn1 124.59(13) . .
C14 N4 C32 119.11(18) . .
C14 N4 Zn1 125.70(15) . .
C32 N4 Zn1 115.08(13) . .
C31 O5 Zn2 118.74(13) . .
N1 C5 C16 122.9(3) . .
N1 C5 H5A 118.5 . .
C16 C5 H5A 118.5 . .
C28 O6 Zn1 117.47(12) . .
C1 C6 C16 119.3(3) . .
C1 C6 H6A 120.3 . .
C16 C6 H6A 120.3 . .
C2 C7 C15 118.1(2) . .
C2 C7 H7A 121.0 . .
C15 C7 H7A 121.0 . .
C34 C8 C2 119.1(2) . .
C34 C8 H8A 120.5 . .
C2 C8 H8A 120.5 . .
C22 C9 C3 120.2(2) . .
C22 C9 H9A 119.9 . .
C3 C9 H9A 119.9 . .
C18 C10 C17 119.9(2) . .
C18 C10 H10A 120.0 . .
C17 C10 H10A 120.0 . .
C13 C11 C28 123.4(2) . .
C13 C11 Cl4 118.72(17) . .
C28 C11 Cl4 117.88(16) . .
C19 C12 C14 118.5(2) . .
C19 C12 H12A 120.7 . .
C14 C12 H12A 120.7 . .
C11 C13 C30 118.9(2) . .
C11 C13 H13A 120.5 . .
C30 C13 H13A 120.5 . .
N4 C14 C12 122.5(2) . .
N4 C14 H14A 118.7 . .
C12 C14 H14A 118.7 . .
N2 C15 C7 122.9(2) . .
N2 C15 H15A 118.5 . .
C7 C15 H15A 118.5 . .
C6 C16 C5 118.6(3) . .
C6 C16 H16A 120.7 . .
C5 C16 H16A 120.7 . .
C10 C17 C21 119.9(2) . .
C10 C17 Cl2 118.67(18) . .
C21 C17 Cl2 121.4(2) . .
C10 C18 C31 123.3(2) . .
C10 C18 Cl3 117.81(18) . .
C31 C18 Cl3 118.93(18) . .
C12 C19 C23 119.4(2) . .
C12 C19 H19A 120.3 . .
C23 C19 H19A 120.3 . .
N1 C20 C1 121.0(2) . .
N1 C20 C34 115.30(19) . .
C1 C20 C34 123.7(2) . .
C17 C21 C24 120.4(2) . .
C17 C21 Cl1 118.64(18) . .
C24 C21 Cl1 120.87(18) . .
C9 C22 C26 118.3(2) . .
C9 C22 H22A 120.9 . .
C26 C22 H22A 120.9 . .
C19 C23 C32 119.3(2) . .
C19 C23 H23A 120.4 . .
C32 C23 H23A 120.4 . .
C21 C24 C31 121.2(2) . .
C21 C24 C38 120.5(2) . .
C31 C24 C38 118.28(18) . .
C30 C25 C39 120.96(19) . .
C30 C25 Cl6 117.85(16) . .
C39 C25 Cl6 121.15(15) . .
N3 C26 C22 121.4(2) . .
N3 C26 C32 115.48(17) . .
C22 C26 C32 123.1(2) . .
N3 C27 C3 122.3(2) . .
N3 C27 H27A 118.8 . .
C3 C27 H27A 118.8 . .
O6 C28 C11 119.41(18) . .
O6 C28 C39 123.73(17) . .
C11 C28 C39 116.84(18) . .
C25 C30 C13 120.46(19) . .
C25 C30 Cl5 122.15(17) . .
C13 C30 Cl5 117.39(16) . .
O5 C31 C18 121.4(2) . .
O5 C31 C24 123.45(18) . .
C18 C31 C24 115.09(19) . .
N4 C32 C23 121.11(19) . .
N4 C32 C26 115.21(18) . .
C23 C32 C26 123.68(19) . .
N2 C34 C8 121.2(2) . .
N2 C34 C20 115.08(19) . .
C8 C34 C20 123.7(2) . .
O4 C36 O3 122.70(18) . .
O4 C36 C39 120.06(18) . .
O3 C36 C39 117.23(18) . .
O1 C38 O2 124.3(2) . .
O1 C38 C24 116.41(19) . .
O2 C38 C24 119.32(19) . .
C25 C39 C28 119.35(17) . .
C25 C39 C36 122.63(18) . .
C28 C39 C36 118.00(17) . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Zn1 O6 1.9651(14) .
Zn1 O1 1.9766(15) .
Zn1 O4 2.0680(15) .
Zn1 N3 2.0818(17) .
Zn1 N4 2.1431(17) .
Zn2 O3 1.9591(14) 2_666
Zn2 O5 1.9969(15) .
Zn2 O2 2.0452(15) .
Zn2 N2 2.1452(18) .
Zn2 N1 2.1735(18) .
Cl1 C21 1.730(2) .
Cl2 C17 1.729(2) .
Cl3 C18 1.743(2) .
Cl4 C11 1.740(2) .
Cl5 C30 1.744(2) .
Cl6 C25 1.739(2) .
O1 C38 1.249(2) .
N1 C5 1.339(3) .
N1 C20 1.344(3) .
C1 C6 1.369(4) .
C1 C20 1.388(3) .
C1 H1A 0.9300 .
O2 C38 1.258(2) .
N2 C15 1.329(3) .
N2 C34 1.342(3) .
C2 C7 1.365(4) .
C2 C8 1.385(4) .
C2 H2A 0.9300 .
O3 C36 1.261(2) .
O3 Zn2 1.9591(14) 2_666
N3 C27 1.336(3) .
N3 C26 1.347(3) .
C3 C27 1.373(3) .
C3 C9 1.379(4) .
C3 H3A 0.9300 .
O4 C36 1.254(2) .
N4 C14 1.332(3) .
N4 C32 1.345(3) .
O5 C31 1.298(2) .
C5 C16 1.373(4) .
C5 H5A 0.9300 .
O6 C28 1.304(2) .
C6 C16 1.370(4) .
C6 H6A 0.9300 .
C7 C15 1.382(3) .
C7 H7A 0.9300 .
C8 C34 1.379(3) .
C8 H8A 0.9300 .
C9 C22 1.378(3) .
C9 H9A 0.9300 .
C10 C18 1.371(3) .
C10 C17 1.381(3) .
C10 H10A 0.9300 .
C11 C13 1.364(3) .
C11 C28 1.413(3) .
C12 C19 1.373(3) .
C12 C14 1.385(3) .
C12 H12A 0.9300 .
C13 C30 1.387(3) .
C13 H13A 0.9300 .
C14 H14A 0.9300 .
C15 H15A 0.9300 .
C16 H16A 0.9300 .
C17 C21 1.384(3) .
C18 C31 1.420(3) .
C19 C23 1.376(3) .
C19 H19A 0.9300 .
C20 C34 1.476(3) .
C21 C24 1.399(3) .
C22 C26 1.390(3) .
C22 H22A 0.9300 .
C23 C32 1.389(3) .
C23 H23A 0.9300 .
C24 C31 1.426(3) .
C24 C38 1.504(3) .
C25 C30 1.378(3) .
C25 C39 1.408(3) .
C26 C32 1.483(3) .
C27 H27A 0.9300 .
C28 C39 1.416(3) .
C36 C39 1.506(3) .
loop_
_cod_related_entry_id
_cod_related_entry_database
_cod_related_entry_code
1 PubChem 139198444
