#------------------------------------------------------------------------------
#$Date: 2025-08-21 22:04:39 +0200 (Thu 21 de Aug de 2025) $
#$Revision: 301851 $
#$URL: svn://www.crystallography.net/cod/cif/7/05/26/7052675.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_7052675
loop_
_publ_author_name
'Poulter, Neil'
'Donaldson, Matthew'
'Mulley, Geraldine'
'Duque, Luis'
'Waterfield, Nicholas'
'Shard, Alex G.'
'Spencer, Steve'
'Jenkins, A. Tobias A.'
'Johnson, Andrew L.'
_publ_section_title
;
 Plasma deposited metal Schiff-base compounds as antimicrobials
;
_journal_issue                   7
_journal_name_full               'New Journal of Chemistry'
_journal_page_first              1477
_journal_paper_doi               10.1039/c1nj20091g
_journal_volume                  35
_journal_year                    2011
_chemical_formula_sum            'C20 H20 N2 O2 Zn'
_chemical_formula_weight         385.75
_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                63.590(3)
_cell_angle_beta                 76.146(3)
_cell_angle_gamma                70.354(2)
_cell_formula_units_Z            2
_cell_length_a                   9.8230(5)
_cell_length_b                   10.3560(6)
_cell_length_c                   10.7400(6)
_cell_measurement_reflns_used    4188
_cell_measurement_temperature    150(2)
_cell_measurement_theta_max      27.61
_cell_measurement_theta_min      3.95
_cell_volume                     916.31(9)
_computing_cell_refinement       'HKL Scalepack (Otwinowski & Minor 1997)'
_computing_data_collection       'Kappa CCD'
_computing_data_reduction        'Denzo and Scalepak (Otwinowski & Minor, 1997)'
_computing_molecular_graphics    'ORTEP 3 for Windows (Farrugia, 1997)'
_computing_publication_material  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-86 (Sheldrick, 1986)'
_diffrn_ambient_temperature      150(2)
_diffrn_measured_fraction_theta_full 0.983
_diffrn_measured_fraction_theta_max 0.983
_diffrn_measurement_device_type  'Bruker Kappa CCD Diffractometer'
_diffrn_measurement_method       'omega and phi 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  0.0705
_diffrn_reflns_av_sigmaI/netI    0.0698
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_l_max       13
_diffrn_reflns_limit_l_min       -13
_diffrn_reflns_number            11966
_diffrn_reflns_theta_full        27.61
_diffrn_reflns_theta_max         27.61
_diffrn_reflns_theta_min         3.95
_diffrn_standards_decay_%        0
_diffrn_standards_interval_count 0
_diffrn_standards_interval_time  0
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    1.355
_exptl_absorpt_correction_T_max  0.8764
_exptl_absorpt_correction_T_min  0.6867
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'SORTAV (Blessing, 1995)'
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.398
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       Block
_exptl_crystal_F_000             400
_exptl_crystal_size_max          0.30
_exptl_crystal_size_mid          0.10
_exptl_crystal_size_min          0.10
_refine_diff_density_max         1.145
_refine_diff_density_min         -0.661
_refine_diff_density_rms         0.117
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.105
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     226
_refine_ls_number_reflns         4188
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.105
_refine_ls_R_factor_all          0.0741
_refine_ls_R_factor_gt           0.0527
_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)+(0.0740P)²+0.1790P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1258
_refine_ls_wR_factor_ref         0.1400
_reflns_number_gt                3286
_reflns_number_total             4188
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            c1nj20091g.txt
_cod_data_source_block           h08alj06
_cod_depositor_comments
;
The following automatic conversions were performed:

'_symmetry_cell_setting' value 'Triclinic' changed to 'triclinic'
according to /home/saulius/struct/CIF-dictionaries/cif_core.dic
dictionary named 'cif_core.dic' version 2.4.1 from
2010-06-29.

'_exptl_absorpt_correction_type' value 'Multi-scan'
changed to 'multi-scan' according to
/home/saulius/struct/CIF-dictionaries/cif_core.dic dictionary named
'cif_core.dic' version 2.4.1 from
2010-06-29.

'_refine_ls_hydrogen_treatment' value 'Constr' changed
to 'constr' according to
/home/saulius/struct/CIF-dictionaries/cif_core.dic dictionary named
'cif_core.dic' version 2.4.1 from 2010-06-29.

Automatic conversion script
Id: cif_fix_values 1715 2011-07-08 13:25:40Z adriana 
;
_cod_original_sg_symbol_H-M      P-1
_cod_database_code               7052675
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
_atom_site_disorder_assembly
_atom_site_disorder_group
Zn1 Zn 1.13976(4) 0.05167(4) -0.00177(4) 0.03061(15) Uani 1 1 d . . .
O1 O 1.2150(3) 0.1015(2) 0.1230(2) 0.0349(5) Uani 1 1 d . . .
O2 O 0.9407(2) 0.0307(2) 0.1064(2) 0.0326(5) Uani 1 1 d . . .
N1 N 1.1227(3) 0.2633(3) -0.1545(3) 0.0347(6) Uani 1 1 d . . .
N2 N 0.6754(3) 0.1226(3) -0.0081(3) 0.0323(6) Uani 1 1 d . . .
C1 C 1.2119(3) 0.2323(4) 0.1119(3) 0.0324(7) Uani 1 1 d . . .
C2 C 1.2389(4) 0.2484(4) 0.2273(3) 0.0357(7) Uani 1 1 d . . .
H2A H 1.2547 0.1635 0.3131 0.043 Uiso 1 1 calc R . .
C3 C 1.2430(4) 0.3835(4) 0.2184(4) 0.0387(7) Uani 1 1 d . . .
H3 H 1.2608 0.3903 0.2981 0.046 Uiso 1 1 calc R . .
C4 C 1.2214(4) 0.5112(4) 0.0942(4) 0.0424(8) Uani 1 1 d . . .
H4 H 1.2277 0.6035 0.0881 0.051 Uiso 1 1 calc R . .
C5 C 1.1909(4) 0.5009(4) -0.0186(4) 0.0392(7) Uani 1 1 d . . .
H5 H 1.1754 0.5876 -0.1031 0.047 Uiso 1 1 calc R . .
C6 C 1.1819(4) 0.3651(4) -0.0128(3) 0.0337(7) Uani 1 1 d . . .
C7 C 1.1420(4) 0.3703(4) -0.1356(3) 0.0361(7) Uani 1 1 d . . .
H7 H 1.1281 0.4646 -0.2127 0.043 Uiso 1 1 calc R . .
C8 C 1.0686(4) 0.3043(4) -0.2872(4) 0.0427(8) Uani 1 1 d . . .
H8A H 1.0321 0.4144 -0.3320 0.051 Uiso 1 1 calc R . .
H8B H 0.9860 0.2612 -0.2674 0.051 Uiso 1 1 calc R . .
C9 C 1.1828(5) 0.2509(4) -0.3870(4) 0.0469(9) Uani 1 1 d . . .
H9 H 1.1504 0.2515 -0.4639 0.056 Uiso 1 1 calc R . .
C10 C 1.3224(5) 0.2036(5) -0.3782(4) 0.0574(11) Uani 1 1 d . . .
H10A H 1.3600 0.2009 -0.3032 0.069 Uiso 1 1 calc R . .
H10B H 1.3865 0.1718 -0.4469 0.069 Uiso 1 1 calc R . .
C11 C 0.8617(4) 0.0899(3) 0.1976(3) 0.0310(6) Uani 1 1 d . . .
C12 C 0.9262(4) 0.0855(4) 0.3036(3) 0.0355(7) Uani 1 1 d . . .
H12 H 1.0275 0.0413 0.3093 0.043 Uiso 1 1 calc R . .
C13 C 0.8453(4) 0.1439(4) 0.3992(4) 0.0407(8) Uani 1 1 d . . .
H13 H 0.8917 0.1379 0.4704 0.049 Uiso 1 1 calc R . .
C14 C 0.6970(4) 0.2115(4) 0.3938(4) 0.0457(8) Uani 1 1 d . . .
H14 H 0.6422 0.2515 0.4604 0.055 Uiso 1 1 calc R . .
C15 C 0.6308(4) 0.2195(4) 0.2896(4) 0.0399(8) Uani 1 1 d . . .
H15 H 0.5297 0.2663 0.2845 0.048 Uiso 1 1 calc R . .
C16 C 0.7108(4) 0.1593(4) 0.1903(3) 0.0333(7) Uani 1 1 d . . .
C17 C 0.6309(4) 0.1822(4) 0.0820(3) 0.0330(7) Uani 1 1 d . . .
H17 H 0.5358 0.2480 0.0769 0.040 Uiso 1 1 calc R . .
C18 C 0.5762(4) 0.1753(4) -0.1159(4) 0.0382(7) Uani 1 1 d . . .
H18A H 0.4830 0.2408 -0.0933 0.046 Uiso 1 1 calc R . .
H18B H 0.5557 0.0887 -0.1172 0.046 Uiso 1 1 calc R . .
C19 C 0.6462(4) 0.2603(4) -0.2568(4) 0.0421(8) Uani 1 1 d . . .
H19 H 0.7344 0.2085 -0.2932 0.051 Uiso 1 1 calc R . .
C20 C 0.5921(6) 0.4015(5) -0.3319(5) 0.0637(12) Uani 1 1 d . . .
H20A H 0.5041 0.4560 -0.2980 0.076 Uiso 1 1 calc R . .
H20B H 0.6408 0.4498 -0.4204 0.076 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'
O O 0.0106 0.0060 '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'
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
O1 Zn1 O2 99.58(9) . . ?
O1 Zn1 N1 91.27(10) . . ?
O2 Zn1 N1 110.49(10) . . ?
O1 Zn1 N2 90.43(10) . 2_755 ?
O2 Zn1 N2 125.62(10) . 2_755 ?
N1 Zn1 N2 122.65(11) . 2_755 ?
O1 Zn1 O2 171.31(9) . 2_755 ?
O2 Zn1 O2 76.21(9) . 2_755 ?
N1 Zn1 O2 97.33(10) . 2_755 ?
N2 Zn1 O2 86.05(10) 2_755 2_755 ?
C1 O1 Zn1 128.3(2) . . ?
C11 O2 Zn1 129.0(2) . . ?
C11 O2 Zn1 125.1(2) . 2_755 ?
Zn1 O2 Zn1 103.79(9) . 2_755 ?
C7 N1 C8 116.4(3) . . ?
C7 N1 Zn1 123.2(2) . . ?
C8 N1 Zn1 120.0(2) . . ?
C17 N2 C18 115.6(3) . . ?
C17 N2 Zn1 124.3(2) . 2_755 ?
C18 N2 Zn1 119.7(2) . 2_755 ?
O1 C1 C2 119.7(3) . . ?
O1 C1 C6 123.4(3) . . ?
C2 C1 C6 116.9(3) . . ?
C3 C2 C1 121.7(3) . . ?
C3 C2 H2A 119.2 . . ?
C1 C2 H2A 119.2 . . ?
C2 C3 C4 121.2(3) . . ?
C2 C3 H3 119.4 . . ?
C4 C3 H3 119.4 . . ?
C5 C4 C3 118.7(3) . . ?
C5 C4 H4 120.6 . . ?
C3 C4 H4 120.6 . . ?
C4 C5 C6 121.9(3) . . ?
C4 C5 H5 119.1 . . ?
C6 C5 H5 119.1 . . ?
C5 C6 C1 119.5(3) . . ?
C5 C6 C7 116.6(3) . . ?
C1 C6 C7 124.0(3) . . ?
N1 C7 C6 128.2(3) . . ?
N1 C7 H7 115.9 . . ?
C6 C7 H7 115.9 . . ?
N1 C8 C9 112.8(3) . . ?
N1 C8 H8A 109.0 . . ?
C9 C8 H8A 109.0 . . ?
N1 C8 H8B 109.0 . . ?
C9 C8 H8B 109.0 . . ?
H8A C8 H8B 107.8 . . ?
C10 C9 C8 126.2(4) . . ?
C10 C9 H9 116.9 . . ?
C8 C9 H9 116.9 . . ?
C9 C10 H10A 120.0 . . ?
C9 C10 H10B 120.0 . . ?
H10A C10 H10B 120.0 . . ?
O2 C11 C12 120.9(3) . . ?
O2 C11 C16 121.2(3) . . ?
C12 C11 C16 118.0(3) . . ?
C13 C12 C11 121.3(3) . . ?
C13 C12 H12 119.4 . . ?
C11 C12 H12 119.4 . . ?
C12 C13 C14 121.4(3) . . ?
C12 C13 H13 119.3 . . ?
C14 C13 H13 119.3 . . ?
C15 C14 C13 118.8(3) . . ?
C15 C14 H14 120.6 . . ?
C13 C14 H14 120.6 . . ?
C14 C15 C16 121.2(3) . . ?
C14 C15 H15 119.4 . . ?
C16 C15 H15 119.4 . . ?
C15 C16 C11 119.4(3) . . ?
C15 C16 C17 115.9(3) . . ?
C11 C16 C17 124.6(3) . . ?
N2 C17 C16 126.6(3) . . ?
N2 C17 H17 116.7 . . ?
C16 C17 H17 116.7 . . ?
N2 C18 C19 109.4(3) . . ?
N2 C18 H18A 109.8 . . ?
C19 C18 H18A 109.8 . . ?
N2 C18 H18B 109.8 . . ?
C19 C18 H18B 109.8 . . ?
H18A C18 H18B 108.2 . . ?
C20 C19 C18 123.5(4) . . ?
C20 C19 H19 118.3 . . ?
C18 C19 H19 118.3 . . ?
C19 C20 H20A 120.0 . . ?
C19 C20 H20B 120.0 . . ?
H20A C20 H20B 120.0 . . ?
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 O1 1.988(2) . ?
Zn1 O2 2.048(2) . ?
Zn1 N1 2.051(3) . ?
Zn1 N2 2.070(3) 2_755 ?
Zn1 O2 2.085(2) 2_755 ?
O1 C1 1.297(4) . ?
O2 C11 1.337(4) . ?
O2 Zn1 2.085(2) 2_755 ?
N1 C7 1.290(4) . ?
N1 C8 1.472(4) . ?
N2 C17 1.287(4) . ?
N2 C18 1.486(4) . ?
N2 Zn1 2.070(3) 2_755 ?
C1 C2 1.416(4) . ?
C1 C6 1.431(5) . ?
C2 C3 1.373(5) . ?
C2 H2A 0.9500 . ?
C3 C4 1.396(5) . ?
C3 H3 0.9500 . ?
C4 C5 1.372(5) . ?
C4 H4 0.9500 . ?
C5 C6 1.411(5) . ?
C5 H5 0.9500 . ?
C6 C7 1.438(5) . ?
C7 H7 0.9500 . ?
C8 C9 1.499(6) . ?
C8 H8A 0.9900 . ?
C8 H8B 0.9900 . ?
C9 C10 1.303(6) . ?
C9 H9 0.9500 . ?
C10 H10A 0.9500 . ?
C10 H10B 0.9500 . ?
C11 C12 1.407(5) . ?
C11 C16 1.417(5) . ?
C12 C13 1.374(5) . ?
C12 H12 0.9500 . ?
C13 C14 1.391(5) . ?
C13 H13 0.9500 . ?
C14 C15 1.383(5) . ?
C14 H14 0.9500 . ?
C15 C16 1.416(5) . ?
C15 H15 0.9500 . ?
C16 C17 1.446(4) . ?
C17 H17 0.9500 . ?
C18 C19 1.504(5) . ?
C18 H18A 0.9900 . ?
C18 H18B 0.9900 . ?
C19 C20 1.306(6) . ?
C19 H19 0.9500 . ?
C20 H20A 0.9500 . ?
C20 H20B 0.9500 . ?
loop_
_cod_related_entry_id
_cod_related_entry_database
_cod_related_entry_code
1 PubChem 139176010
