#------------------------------------------------------------------------------
#$Date: 2025-08-22 17:55:42 +0300 (Fri, 22 Aug 2025) $
#$Revision: 301864 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/21/54/7215411.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_7215411
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            'C38 H26 Cl6 N4 O6 Zn'
_chemical_formula_weight         912.70
_space_group_IT_number           15
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-C 2yc'
_symmetry_space_group_name_H-M   'C 1 2/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                 125.506(4)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   24.303(10)
_cell_length_b                   10.137(4)
_cell_length_c                   18.744(13)
_cell_measurement_reflns_used    2103
_cell_measurement_temperature    296(2)
_cell_measurement_theta_max      25.2
_cell_measurement_theta_min      2.26
_cell_volume                     3759(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      296(2)
_diffrn_detector_area_resol_mean 8
_diffrn_measured_fraction_theta_full 0.991
_diffrn_measured_fraction_theta_max 0.991
_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  0.0567
_diffrn_reflns_av_sigmaI/netI    0.0600
_diffrn_reflns_limit_h_max       28
_diffrn_reflns_limit_h_min       -28
_diffrn_reflns_limit_k_max       11
_diffrn_reflns_limit_k_min       -11
_diffrn_reflns_limit_l_max       21
_diffrn_reflns_limit_l_min       -21
_diffrn_reflns_number            11707
_diffrn_reflns_theta_full        24.63
_diffrn_reflns_theta_max         24.63
_diffrn_reflns_theta_min         2.06
_diffrn_standards_decay_%        0
_exptl_absorpt_coefficient_mu    1.134
_exptl_absorpt_correction_T_max  1.0000
_exptl_absorpt_correction_T_min  0.801100
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
SADABS v.2.03 (Bruker, 2001), R(int)=0.0919 before correction
;
_exptl_crystal_colour            Colourless
_exptl_crystal_density_diffrn    1.613
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       Plate
_exptl_crystal_F_000             1848
_exptl_crystal_size_max          0.28
_exptl_crystal_size_mid          0.22
_exptl_crystal_size_min          0.12
_refine_diff_density_max         0.452
_refine_diff_density_min         -0.376
_refine_diff_density_rms         0.067
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.024
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     249
_refine_ls_number_reflns         3143
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.024
_refine_ls_R_factor_all          0.1148
_refine_ls_R_factor_gt           0.0504
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.0515P)²+8.0711P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1091
_refine_ls_wR_factor_ref         0.1415
_reflns_number_gt                1762
_reflns_number_total             3143
_reflns_threshold_expression     I>2σ(I)
_cod_data_source_file            c1ce05345k.txt
_cod_data_source_block           new1
_cod_depositor_comments
;
The following automatic conversions were performed:

'_symmetry_cell_setting' value 'Monoclinic' changed to 'monoclinic'
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      C2/c
_cod_database_code               7215411
loop_
_symmetry_equiv_pos_as_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_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
Zn1 Zn 0.0000 0.93448(8) 0.2500 0.0525(3) Uani 1 2 d S
Cl1 Cl 0.19384(8) 0.78795(17) 0.28088(11) 0.0878(5) Uani 1 1 d .
Cl2 Cl 0.30712(9) 0.5774(2) 0.35536(15) 0.1154(7) Uani 1 1 d .
Cl3 Cl 0.25140(9) 0.40617(17) 0.57519(12) 0.1060(6) Uani 1 1 d .
N1 N 0.01013(19) 1.0627(4) 0.3400(3) 0.0523(10) Uani 1 1 d .
C1 C 0.1667(2) 0.6886(5) 0.3929(3) 0.0534(13) Uani 1 1 d .
O1 O 0.08497(19) 0.8453(4) 0.2905(3) 0.0788(12) Uani 1 1 d .
C2 C 0.2068(2) 0.6834(5) 0.3611(3) 0.0572(14) Uani 1 1 d .
O2 O 0.0738(2) 0.7711(4) 0.3902(3) 0.1004(15) Uani 1 1 d .
N2 N 0.1243(3) 1.6609(5) 0.7867(3) 0.0781(15) Uani 1 1 d .
H2A H 0.1334 1.7142 0.8279 0.094 Uiso 1 1 calc R
C3 C 0.2587(3) 0.5921(6) 0.3956(4) 0.0688(16) Uani 1 1 d .
O3 O 0.14389(18) 0.6052(4) 0.4934(2) 0.0766(12) Uani 1 1 d .
H3A H 0.1135 0.6598 0.4664 0.115 Uiso 1 1 calc R
C4 C 0.2719(3) 0.5083(6) 0.4603(4) 0.0728(17) Uani 1 1 d .
H4A H 0.3066 0.4470 0.4823 0.087 Uiso 1 1 calc R
C5 C 0.2342(3) 0.5134(5) 0.4937(3) 0.0625(15) Uani 1 1 d .
C6 C 0.1815(2) 0.6024(5) 0.4606(3) 0.0577(14) Uani 1 1 d .
C7 C 0.1041(3) 0.7761(6) 0.3537(4) 0.0677(16) Uani 1 1 d .
C8 C -0.0271(3) 1.0553(6) 0.3710(4) 0.0689(15) Uani 1 1 d .
H8A H -0.0609 0.9916 0.3476 0.083 Uiso 1 1 calc R
C9 C -0.0187(3) 1.1358(6) 0.4350(4) 0.0772(17) Uani 1 1 d .
H9A H -0.0460 1.1256 0.4544 0.093 Uiso 1 1 calc R
C10 C 0.0300(3) 1.2314(6) 0.4706(4) 0.0642(15) Uani 1 1 d .
C11 C 0.0683(3) 1.2420(5) 0.4385(4) 0.0658(15) Uani 1 1 d .
H11A H 0.1018 1.3061 0.4605 0.079 Uiso 1 1 calc R
C12 C 0.0571(2) 1.1572(5) 0.3735(4) 0.0604(14) Uani 1 1 d .
H12A H 0.0832 1.1664 0.3523 0.073 Uiso 1 1 calc R
C13 C 0.0400(3) 1.3159(6) 0.5422(4) 0.0794(18) Uani 1 1 d .
H13A H 0.0124 1.2999 0.5606 0.095 Uiso 1 1 calc R
C14 C 0.0831(3) 1.4077(6) 0.5802(4) 0.0780(18) Uani 1 1 d .
H14A H 0.1105 1.4224 0.5614 0.094 Uiso 1 1 calc R
C15 C 0.0947(3) 1.4946(5) 0.6520(3) 0.0598(14) Uani 1 1 d .
C16 C 0.0618(3) 1.4841(6) 0.6921(4) 0.0661(15) Uani 1 1 d .
H16A H 0.0286 1.4204 0.6737 0.079 Uiso 1 1 calc R
C17 C 0.0785(3) 1.5684(6) 0.7590(4) 0.0707(16) Uani 1 1 d .
H17A H 0.0565 1.5596 0.7860 0.085 Uiso 1 1 calc R
C18 C 0.1556(3) 1.6688(6) 0.7490(4) 0.0844(19) Uani 1 1 d .
H18A H 0.1889 1.7329 0.7690 0.101 Uiso 1 1 calc R
C19 C 0.1427(3) 1.5894(6) 0.6827(4) 0.0777(17) Uani 1 1 d .
H19A H 0.1666 1.6001 0.6584 0.093 Uiso 1 1 calc R
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'
Cl Cl 0.1484 0.1585 '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
O1 Zn1 O1 125.0(2) 2 .
O1 Zn1 N1 102.12(17) 2 .
O1 Zn1 N1 112.44(16) . .
O1 Zn1 N1 112.44(16) 2 2
O1 Zn1 N1 102.12(17) . 2
N1 Zn1 N1 100.3(2) . 2
C8 N1 C12 116.5(5) . .
C8 N1 Zn1 122.8(4) . .
C12 N1 Zn1 120.6(4) . .
C6 C1 C2 118.9(4) . .
C6 C1 C7 117.1(5) . .
C2 C1 C7 123.9(5) . .
C7 O1 Zn1 111.5(4) . .
C3 C2 C1 119.6(5) . .
C3 C2 Cl1 118.4(4) . .
C1 C2 Cl1 122.0(4) . .
C18 N2 C17 117.2(5) . .
C18 N2 H2A 121.4 . .
C17 N2 H2A 121.4 . .
C4 C3 C2 120.9(5) . .
C4 C3 Cl2 117.8(5) . .
C2 C3 Cl2 121.2(5) . .
C6 O3 H3A 109.5 . .
C3 C4 C5 120.5(5) . .
C3 C4 H4A 119.7 . .
C5 C4 H4A 119.7 . .
C4 C5 C6 120.5(5) . .
C4 C5 Cl3 119.9(4) . .
C6 C5 Cl3 119.6(5) . .
O3 C6 C5 120.0(5) . .
O3 C6 C1 120.4(4) . .
C5 C6 C1 119.6(5) . .
O1 C7 O2 122.5(6) . .
O1 C7 C1 121.0(6) . .
O2 C7 C1 116.6(6) . .
N1 C8 C9 123.9(5) . .
N1 C8 H8A 118.1 . .
C9 C8 H8A 118.1 . .
C8 C9 C10 119.9(6) . .
C8 C9 H9A 120.0 . .
C10 C9 H9A 120.0 . .
C9 C10 C11 117.1(5) . .
C9 C10 C13 119.4(6) . .
C11 C10 C13 123.5(6) . .
C10 C11 C12 120.0(5) . .
C10 C11 H11A 120.0 . .
C12 C11 H11A 120.0 . .
N1 C12 C11 122.6(5) . .
N1 C12 H12A 118.7 . .
C11 C12 H12A 118.7 . .
C14 C13 C10 125.4(6) . .
C14 C13 H13A 117.3 . .
C10 C13 H13A 117.3 . .
C13 C14 C15 127.1(6) . .
C13 C14 H14A 116.4 . .
C15 C14 H14A 116.4 . .
C19 C15 C16 116.7(5) . .
C19 C15 C14 117.9(6) . .
C16 C15 C14 125.3(6) . .
C17 C16 C15 119.4(5) . .
C17 C16 H16A 120.3 . .
C15 C16 H16A 120.3 . .
N2 C17 C16 122.8(5) . .
N2 C17 H17A 118.6 . .
C16 C17 H17A 118.6 . .
N2 C18 C19 124.2(6) . .
N2 C18 H18A 117.9 . .
C19 C18 H18A 117.9 . .
C15 C19 C18 119.6(6) . .
C15 C19 H19A 120.2 . .
C18 C19 H19A 120.2 . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Zn1 O1 1.959(4) 2
Zn1 O1 1.959(4) .
Zn1 N1 2.028(4) .
Zn1 N1 2.028(4) 2
Cl1 C2 1.713(5) .
Cl2 C3 1.734(6) .
Cl3 C5 1.717(6) .
N1 C8 1.332(6) .
N1 C12 1.335(6) .
C1 C6 1.405(7) .
C1 C2 1.407(7) .
C1 C7 1.530(7) .
O1 C7 1.213(7) .
C2 C3 1.386(7) .
O2 C7 1.264(7) .
N2 C18 1.305(7) .
N2 C17 1.310(7) .
N2 H2A 0.8600 .
C3 C4 1.358(8) .
O3 C6 1.366(6) .
O3 H3A 0.8200 .
C4 C5 1.377(8) .
C4 H4A 0.9300 .
C5 C6 1.385(7) .
C8 C9 1.365(7) .
C8 H8A 0.9300 .
C9 C10 1.366(7) .
C9 H9A 0.9300 .
C10 C11 1.377(8) .
C10 C13 1.488(8) .
C11 C12 1.382(7) .
C11 H11A 0.9300 .
C12 H12A 0.9300 .
C13 C14 1.266(7) .
C13 H13A 0.9300 .
C14 C15 1.491(8) .
C14 H14A 0.9300 .
C15 C19 1.355(7) .
C15 C16 1.384(7) .
C16 C17 1.370(7) .
C16 H16A 0.9300 .
C17 H17A 0.9300 .
C18 C19 1.356(8) .
C18 H18A 0.9300 .
C19 H19A 0.9300 .
loop_
_cod_related_entry_id
_cod_related_entry_database
_cod_related_entry_code
1 PubChem 139198443
