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#$Date: 2023-03-04 20:11:29 +0200 (Sat, 04 Mar 2023) $
#$Revision: 281420 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/24/60/7246016.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_7246016
loop_
_publ_author_name
'Pramanik, Samit'
'Hossain, Anowar'
'Pathak, Sudipta'
'Ghosh Chowdhury, Sougata'
'Karmakar, Parimal'
'Frontera, Antonio'
'Mukhopadhyay, Subrata'
_publ_section_title
;
 Revealing the supramolecular features of two Zn(ii) complexes derived
 from a new hydrazone ligand: a combined crystallographic, theoretical and
 antibacterial study
;
_journal_issue                   5
_journal_name_full               CrystEngComm
_journal_page_first              866
_journal_page_last               876
_journal_paper_doi               10.1039/D2CE01445A
_journal_volume                  25
_journal_year                    2023
_chemical_formula_moiety         'C11 H12 Cl3 N5 O Zn, H2 O'
_chemical_formula_sum            'C11 H14 Cl3 N5 O2 Zn'
_chemical_formula_weight         420.01
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_Hall           '-P 2ybc'
_space_group_name_H-M_alt        'P 1 21/c 1'
_atom_sites_solution_hydrogens   mixed
_audit_creation_method           SHELXL-2016/6
_audit_update_record
;
2022-09-28 deposited with the CCDC.	2022-12-19 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 105.063(5)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   9.473(4)
_cell_length_b                   13.927(6)
_cell_length_c                   13.293(5)
_cell_measurement_reflns_used    4022
_cell_measurement_temperature    296
_cell_measurement_theta_max      27.842
_cell_measurement_theta_min      2.158
_cell_volume                     1693.5(12)
_computing_cell_refinement       'APEX2(Bruker,2007)and SAINT (Bruker,2007)'
_computing_data_collection       'APEX2 (Bruker, 2007)'
_computing_data_reduction        'SAINT(Bruker,2007)and XPREP(Bruker,2007)'
_computing_molecular_graphics
;    
ORTEP-3 for Windows (Farrugia, 1997), DIAMOND (Brandenburg,
1999) and Mercury (Macrae et al., 2006)
;
_computing_publication_material  'PLATON (Spek, 2009)'
_computing_structure_refinement  'SHELXL-2016/6 (Sheldrick, 2016)'
_computing_structure_solution    'SHELXT 2014/5 (Sheldrick, 2014)'
_diffrn_ambient_temperature      296
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 0.959
_diffrn_measurement_device_type  'Bruker SMART APEX II CCD area-detector'
_diffrn_measurement_method       'ω and φ'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0534
_diffrn_reflns_av_unetI/netI     0.0413
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 0.959
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_k_max       18
_diffrn_reflns_limit_k_min       -17
_diffrn_reflns_limit_l_max       17
_diffrn_reflns_limit_l_min       -17
_diffrn_reflns_number            23619
_diffrn_reflns_point_group_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 0.959
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         27.842
_diffrn_reflns_theta_min         2.158
_diffrn_source                   'fine-focus sealed tube'
_exptl_absorpt_coefficient_mu    1.935
_exptl_absorpt_correction_T_max  0.840
_exptl_absorpt_correction_T_min  0.747
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
 SADABS 2016/2: Krause, L., Herbst-Irmer, R., Sheldrick G.M. & Stalke D.,
 J. Appl. Cryst. 48 (2015) 3-10
;
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.647
_exptl_crystal_description       block
_exptl_crystal_F_000             848
_exptl_crystal_size_max          0.19
_exptl_crystal_size_mid          0.13
_exptl_crystal_size_min          0.09
_refine_diff_density_max         0.273
_refine_diff_density_min         -0.339
_refine_diff_density_rms         0.062
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.971
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     203
_refine_ls_number_reflns         4022
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      0.971
_refine_ls_R_factor_all          0.0608
_refine_ls_R_factor_gt           0.0346
_refine_ls_shift/su_max          0.019
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[σ²(Fo²)+(0.0339P)²+0.6250P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0715
_refine_ls_wR_factor_ref         0.0804
_reflns_Friedel_coverage         0.000
_reflns_number_gt                2754
_reflns_number_total             3861
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            d2ce01445a2.cif
_cod_data_source_block           SMSPZn_a
_cod_depositor_comments
'Adding full bibliography for 7246015--7246016.cif.'
_cod_original_sg_symbol_H-M      'P 21/c'
_cod_database_code               7246016
_shelx_shelxl_version_number     2016/6
_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.
;
loop_
_space_group_symop_operation_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_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Zn1 Zn 0.41269(3) 0.99652(2) 0.68273(2) 0.03827(11) Uani 1 1 d . . . . .
Cl2 Cl 0.47090(8) 0.96233(5) 0.85697(5) 0.04675(18) Uani 1 1 d . . . . .
Cl3 Cl 0.51167(8) 1.13953(5) 0.65896(5) 0.04618(18) Uani 1 1 d . . . . .
Cl1 Cl 0.17676(9) 0.97151(6) 0.61151(7) 0.0653(2) Uani 1 1 d . . . . .
O1 O 0.9774(2) 0.70584(13) 0.62434(16) 0.0482(5) Uani 1 1 d . . . . .
N2 N 1.1432(2) 0.38954(14) 0.62571(15) 0.0355(5) Uani 1 1 d . . . . .
H2C H 1.176110 0.447259 0.627677 0.043 Uiso 1 1 calc R U . . .
N4 N 0.8117(2) 0.58701(14) 0.61256(17) 0.0390(5) Uani 1 1 d . . . . .
H4C H 0.722890 0.570028 0.607583 0.047 Uiso 1 1 calc R U . . .
N5 N 0.5367(2) 0.89679(14) 0.62818(15) 0.0357(5) Uani 1 1 d . . . . .
N3 N 0.9208(2) 0.52067(14) 0.61761(17) 0.0385(5) Uani 1 1 d . . . . .
N1 N 0.9968(2) 0.26910(15) 0.61758(16) 0.0394(5) Uani 1 1 d . . . . .
O2 O 0.2246(2) 0.58450(16) 0.62750(19) 0.0634(6) Uani 1 1 d G . . . .
H2A H 0.147418 0.613040 0.632578 0.095 Uiso 1 1 d G U . . .
H2B H 0.289929 0.602482 0.680962 0.095 Uiso 1 1 d G U . . .
C4 C 1.0044(3) 0.36541(17) 0.61921(18) 0.0326(6) Uani 1 1 d . . . . .
C7 C 0.7328(3) 0.75365(17) 0.61162(18) 0.0326(6) Uani 1 1 d . . . . .
C11 C 0.7713(3) 0.84950(18) 0.60989(19) 0.0375(6) Uani 1 1 d . . . . .
H11 H 0.863393 0.866939 0.603675 0.045 Uiso 1 1 calc R U . . .
C6 C 0.8518(3) 0.68070(18) 0.61586(19) 0.0339(6) Uani 1 1 d . . . . .
C3 C 1.2246(3) 0.30803(19) 0.62873(19) 0.0398(6) Uani 1 1 d . . . . .
H3 H 1.324267 0.305157 0.633858 0.048 Uiso 1 1 calc R U . . .
C9 C 0.4983(3) 0.80432(18) 0.6239(2) 0.0403(6) Uani 1 1 d . . . . .
H9 H 0.404195 0.788796 0.627376 0.048 Uiso 1 1 calc R U . . .
C8 C 0.5916(3) 0.73072(18) 0.6147(2) 0.0385(6) Uani 1 1 d . . . . .
H8 H 0.560454 0.667167 0.610624 0.046 Uiso 1 1 calc R U . . .
C2 C 1.1343(3) 0.23305(19) 0.6229(2) 0.0421(7) Uani 1 1 d . . . . .
H2 H 1.159590 0.168547 0.622600 0.051 Uiso 1 1 calc R U . . .
C5 C 0.8866(3) 0.43243(18) 0.6152(2) 0.0410(6) Uani 1 1 d . . . . .
H5 H 0.791728 0.412180 0.611023 0.049 Uiso 1 1 calc R U . . .
C10 C 0.6699(3) 0.91868(18) 0.6176(2) 0.0394(6) Uani 1 1 d . . . . .
H10 H 0.695202 0.983025 0.615377 0.047 Uiso 1 1 calc R U . . .
C1 C 0.8648(4) 0.2113(2) 0.6093(3) 0.0632(9) Uani 1 1 d . . . . .
H1A H 0.844579 0.207456 0.676356 0.095 Uiso 1 1 calc R U . . .
H1C H 0.879705 0.147936 0.585729 0.095 Uiso 1 1 calc R U . . .
H1B H 0.783608 0.240871 0.560558 0.095 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'
Cl Cl 0.1484 0.1585 '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'
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
N5 Zn1 Cl1 110.26(7) . . ?
N5 Zn1 Cl3 104.41(7) . . ?
Cl1 Zn1 Cl3 119.21(3) . . ?
N5 Zn1 Cl2 101.87(6) . . ?
Cl1 Zn1 Cl2 110.54(3) . . ?
Cl3 Zn1 Cl2 109.01(3) . . ?
C4 N2 C3 109.3(2) . . ?
C4 N2 H2C 125.4 . . ?
C3 N2 H2C 125.4 . . ?
C6 N4 N3 116.4(2) . . ?
C6 N4 H4C 121.8 . . ?
N3 N4 H4C 121.8 . . ?
C9 N5 C10 117.9(2) . . ?
C9 N5 Zn1 119.28(18) . . ?
C10 N5 Zn1 121.33(17) . . ?
C5 N3 N4 117.8(2) . . ?
C4 N1 C2 108.5(2) . . ?
C4 N1 C1 126.1(2) . . ?
C2 N1 C1 125.4(2) . . ?
H2A O2 H2B 104.5 . . ?
N2 C4 N1 107.4(2) . . ?
N2 C4 C5 125.2(2) . . ?
N1 C4 C5 127.4(2) . . ?
C11 C7 C8 118.9(2) . . ?
C11 C7 C6 116.9(2) . . ?
C8 C7 C6 124.2(2) . . ?
C10 C11 C7 118.6(2) . . ?
C10 C11 H11 120.7 . . ?
C7 C11 H11 120.7 . . ?
O1 C6 N4 122.6(2) . . ?
O1 C6 C7 120.9(2) . . ?
N4 C6 C7 116.5(2) . . ?
C2 C3 N2 107.4(2) . . ?
C2 C3 H3 126.3 . . ?
N2 C3 H3 126.3 . . ?
N5 C9 C8 123.1(3) . . ?
N5 C9 H9 118.4 . . ?
C8 C9 H9 118.4 . . ?
C9 C8 C7 118.5(2) . . ?
C9 C8 H8 120.8 . . ?
C7 C8 H8 120.8 . . ?
C3 C2 N1 107.4(2) . . ?
C3 C2 H2 126.3 . . ?
N1 C2 H2 126.3 . . ?
N3 C5 C4 115.8(2) . . ?
N3 C5 H5 122.1 . . ?
C4 C5 H5 122.1 . . ?
N5 C10 C11 122.7(2) . . ?
N5 C10 H10 118.7 . . ?
C11 C10 H10 118.7 . . ?
N1 C1 H1A 109.5 . . ?
N1 C1 H1C 109.5 . . ?
H1A C1 H1C 109.5 . . ?
N1 C1 H1B 109.5 . . ?
H1A C1 H1B 109.5 . . ?
H1C C1 H1B 109.5 . . ?
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
Zn1 N5 2.068(2) . ?
Zn1 Cl1 2.2166(12) . ?
Zn1 Cl3 2.2583(10) . ?
Zn1 Cl2 2.2873(12) . ?
O1 C6 1.217(3) . ?
N2 C4 1.338(3) . ?
N2 C3 1.367(3) . ?
N2 H2C 0.8600 . ?
N4 C6 1.356(3) . ?
N4 N3 1.375(3) . ?
N4 H4C 0.8600 . ?
N5 C9 1.335(3) . ?
N5 C10 1.341(3) . ?
N3 C5 1.269(3) . ?
N1 C4 1.343(3) . ?
N1 C2 1.380(3) . ?
N1 C1 1.467(4) . ?
O2 H2A 0.8500 . ?
O2 H2B 0.8500 . ?
C4 C5 1.445(3) . ?
C7 C11 1.386(3) . ?
C7 C8 1.386(4) . ?
C7 C6 1.508(3) . ?
C11 C10 1.383(3) . ?
C11 H11 0.9300 . ?
C3 C2 1.339(4) . ?
C3 H3 0.9300 . ?
C9 C8 1.380(3) . ?
C9 H9 0.9300 . ?
C8 H8 0.9300 . ?
C2 H2 0.9300 . ?
C5 H5 0.9300 . ?
C10 H10 0.9300 . ?
C1 H1A 0.9600 . ?
C1 H1C 0.9600 . ?
C1 H1B 0.9600 . ?
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
C6 N4 N3 C5 179.7(2) . . . . ?
C3 N2 C4 N1 -0.3(3) . . . . ?
C3 N2 C4 C5 179.5(2) . . . . ?
C2 N1 C4 N2 -0.2(3) . . . . ?
C1 N1 C4 N2 -179.0(2) . . . . ?
C2 N1 C4 C5 -180.0(2) . . . . ?
C1 N1 C4 C5 1.2(4) . . . . ?
C8 C7 C11 C10 3.8(4) . . . . ?
C6 C7 C11 C10 -173.0(2) . . . . ?
N3 N4 C6 O1 -1.0(4) . . . . ?
N3 N4 C6 C7 -179.3(2) . . . . ?
C11 C7 C6 O1 4.7(3) . . . . ?
C8 C7 C6 O1 -171.9(2) . . . . ?
C11 C7 C6 N4 -177.0(2) . . . . ?
C8 C7 C6 N4 6.4(4) . . . . ?
C4 N2 C3 C2 0.6(3) . . . . ?
C10 N5 C9 C8 3.5(4) . . . . ?
Zn1 N5 C9 C8 -162.9(2) . . . . ?
N5 C9 C8 C7 1.2(4) . . . . ?
C11 C7 C8 C9 -4.9(4) . . . . ?
C6 C7 C8 C9 171.7(2) . . . . ?
N2 C3 C2 N1 -0.7(3) . . . . ?
C4 N1 C2 C3 0.5(3) . . . . ?
C1 N1 C2 C3 179.4(3) . . . . ?
N4 N3 C5 C4 179.2(2) . . . . ?
N2 C4 C5 N3 0.3(4) . . . . ?
N1 C4 C5 N3 -179.9(2) . . . . ?
C9 N5 C10 C11 -4.6(4) . . . . ?
Zn1 N5 C10 C11 161.5(2) . . . . ?
C7 C11 C10 N5 1.0(4) . . . . ?
