#------------------------------------------------------------------------------
#$Date: 2025-08-22 18:52:37 +0300 (Fri, 22 Aug 2025) $
#$Revision: 301865 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/22/49/7224969.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_7224969
loop_
_publ_author_name
'Phukan, Nithi'
'Baruah, Jubaraj B.'
_publ_section_title
;
 Imine-tautomers of aminothiazole derivatives: intriguing aspects of
 chemical reactivities
;
_journal_issue                   21
_journal_name_full               CrystEngComm
_journal_page_first              3877
_journal_paper_doi               10.1039/C6CE00676K
_journal_volume                  18
_journal_year                    2016
_chemical_formula_moiety         'C22 H18 N8 O4 S4 Zn, 2(C2.80 H6.80 N O)'
_chemical_formula_sum            'C27.6 H31.6 N10 O6 S4 Zn'
_chemical_formula_weight         793.06
_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
_audit_update_record
;
2016-01-04 deposited with the CCDC.
2016-04-20 downloaded from the CCDC.
;
_cell_angle_alpha                90.00
_cell_angle_beta                 94.827(5)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   35.437(2)
_cell_length_b                   5.1812(3)
_cell_length_c                   19.7021(10)
_cell_measurement_reflns_used    1836
_cell_measurement_temperature    296(2)
_cell_measurement_theta_max      26.0540
_cell_measurement_theta_min      3.8870
_cell_volume                     3604.6(3)
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      296(2)
_diffrn_detector_area_resol_mean 16.2760
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measurement_device_type  'SuperNova, Single source at offset, Eos'
_diffrn_measurement_method       'ω 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  0.0400
_diffrn_reflns_av_sigmaI/netI    0.0624
_diffrn_reflns_limit_h_max       42
_diffrn_reflns_limit_h_min       -42
_diffrn_reflns_limit_k_max       4
_diffrn_reflns_limit_k_min       -6
_diffrn_reflns_limit_l_max       12
_diffrn_reflns_limit_l_min       -23
_diffrn_reflns_number            6405
_diffrn_reflns_theta_full        25.25
_diffrn_reflns_theta_max         25.25
_diffrn_reflns_theta_min         2.97
_exptl_absorpt_coefficient_mu    0.967
_exptl_absorpt_correction_T_max  0.890
_exptl_absorpt_correction_T_min  0.757
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   multi-scan
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.461
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       needle
_exptl_crystal_F_000             1636.8
_exptl_crystal_size_max          0.32
_exptl_crystal_size_mid          0.24
_exptl_crystal_size_min          0.12
_refine_diff_density_max         0.770
_refine_diff_density_min         -0.321
_refine_diff_density_rms         0.061
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.034
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     225
_refine_ls_number_reflns         3271
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.034
_refine_ls_R_factor_all          0.0844
_refine_ls_R_factor_gt           0.0571
_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)+(0.0000P)²+12.0000P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0983
_refine_ls_wR_factor_ref         0.1100
_reflns_number_gt                2266
_reflns_number_total             3271
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            c6ce00676k2.cif
_cod_data_source_block           7
_cod_depositor_comments
;
The following automatic conversions were performed:

'_symmetry_cell_setting' value 'Monoclinic' changed to 'monoclinic'
according to
/usr/data/users/saulius/crontab/automatic-downloads/rss-feeds/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 4268 2015-11-12 08:31:59Z antanas 

 Adding full bibliography for 7224966--7224975.cif.
;
_cod_original_cell_volume        3604.7(4)
_cod_original_sg_symbol_H-M      C2/c
_cod_original_formula_sum        'C27.60 H31.60 N10 O6 S4 Zn'
_cod_database_code               7224969
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 0.5000 0.28053(15) 0.7500 0.0491(2) Uani 1 2 d S
S2 S 0.44557(3) 0.0889(3) 0.70660(6) 0.0616(4) Uani 1 1 d .
S1 S 0.49805(3) 0.7663(3) 0.56081(6) 0.0695(4) Uani 1 1 d .
N1 N 0.50787(9) 0.5076(7) 0.67004(16) 0.0487(9) Uani 1 1 d .
N2 N 0.44727(9) 0.4553(7) 0.60360(16) 0.0537(10) Uani 1 1 d .
C4 C 0.48260(11) 0.5474(9) 0.6184(2) 0.0480(11) Uani 1 1 d .
N3 N 0.39327(10) 0.2258(8) 0.61473(18) 0.0636(11) Uani 1 1 d .
H3A H 0.3839 0.0929 0.6334 0.076 Uiso 1 1 calc R
O O 0.29280(12) 0.8864(11) 0.4004(2) 0.1185(17) Uani 1 1 d .
O4 O 0.25315(12) 0.5988(10) 0.4259(2) 0.1328(19) Uani 1 1 d .
C3 C 0.54020(12) 0.6527(9) 0.6637(2) 0.0557(12) Uani 1 1 d .
H3 H 0.5608 0.6454 0.6962 0.067 Uiso 1 1 calc R
C5 C 0.43039(11) 0.2821(9) 0.6371(2) 0.0496(11) Uani 1 1 d .
C6 C 0.36862(12) 0.3512(10) 0.5666(2) 0.0581(13) Uani 1 1 d .
C11 C 0.37706(13) 0.5576(12) 0.5272(3) 0.0847(18) Uani 1 1 d .
H11 H 0.4016 0.6222 0.5300 0.102 Uiso 1 1 calc R
N4 N 0.28458(13) 0.6961(12) 0.4317(2) 0.0904(16) Uani 1 1 d .
C2 C 0.54058(12) 0.8044(10) 0.6085(2) 0.0578(12) Uani 1 1 d .
C9 C 0.31384(14) 0.5735(12) 0.4778(2) 0.0723(15) Uani 1 1 d .
C7 C 0.33180(14) 0.2566(12) 0.5595(3) 0.0903(19) Uani 1 1 d .
H7 H 0.3255 0.1143 0.5850 0.108 Uiso 1 1 calc R
C10 C 0.34950(14) 0.6701(12) 0.4837(3) 0.0902(19) Uani 1 1 d .
H10 H 0.3553 0.8134 0.4582 0.108 Uiso 1 1 calc R
C1 C 0.57142(14) 0.9796(11) 0.5880(3) 0.0872(18) Uani 1 1 d .
H1A H 0.5919 0.9805 0.6231 0.131 Uiso 1 1 calc R
H1B H 0.5616 1.1514 0.5816 0.131 Uiso 1 1 calc R
H1C H 0.5804 0.9187 0.5463 0.131 Uiso 1 1 calc R
C8 C 0.30493(15) 0.3684(13) 0.5161(3) 0.101(2) Uani 1 1 d .
H8 H 0.2803 0.3042 0.5125 0.121 Uiso 1 1 calc R
O2A O 0.35180(14) 0.8419(11) 0.6886(3) 0.141(2) Uani 1 1 d .
C13 C 0.2855(2) 0.385(2) 0.7266(5) 0.197(5) Uani 1 1 d .
H13A H 0.2712 0.4390 0.6854 0.295 Uiso 1 1 calc R
H13B H 0.2711 0.4191 0.7648 0.295 Uiso 1 1 calc R
H13C H 0.2907 0.2039 0.7242 0.295 Uiso 1 1 calc R
C14 C 0.3258(3) 0.717(2) 0.6883(4) 0.112(3) Uani 0.80 1 d P
H14 H 0.3064 0.7439 0.6543 0.135 Uiso 0.80 1 calc PR
N5 N 0.3212(2) 0.5285(12) 0.7346(3) 0.125(2) Uani 1 1 d .
C12 C 0.3492(2) 0.449(2) 0.7851(4) 0.190(5) Uani 1 1 d .
H12A H 0.3731 0.5232 0.7760 0.285 Uiso 1 1 calc R
H12B H 0.3511 0.2644 0.7848 0.285 Uiso 1 1 calc R
H12C H 0.3425 0.5058 0.8289 0.285 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'
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'
S S 0.1246 0.1234 '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'
H H 0.0000 0.0000 '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
N1 Zn1 N1 108.1(2) 2_656 .
N1 Zn1 S2 112.49(10) 2_656 .
N1 Zn1 S2 97.51(10) . .
N1 Zn1 S2 97.51(10) 2_656 2_656
N1 Zn1 S2 112.49(10) . 2_656
S2 Zn1 S2 128.15(8) . 2_656
C5 S2 Zn1 103.92(15) . .
C2 S1 C4 91.6(2) . .
C4 N1 C3 111.1(4) . .
C4 N1 Zn1 124.8(3) . .
C3 N1 Zn1 124.1(3) . .
C5 N2 C4 126.7(4) . .
N1 C4 N2 132.2(4) . .
N1 C4 S1 112.3(3) . .
N2 C4 S1 115.5(3) . .
C5 N3 C6 130.0(4) . .
C2 C3 N1 117.1(4) . .
N2 C5 N3 117.0(4) . .
N2 C5 S2 132.5(3) . .
N3 C5 S2 110.6(3) . .
C11 C6 C7 117.9(4) . .
C11 C6 N3 126.5(4) . .
C7 C6 N3 115.6(4) . .
C6 C11 C10 120.5(5) . .
O N4 O4 123.0(5) . .
O N4 C9 118.7(5) . .
O4 N4 C9 118.2(6) . .
C3 C2 C1 129.0(4) . .
C3 C2 S1 107.9(3) . .
C1 C2 S1 123.1(4) . .
C10 C9 C8 120.0(5) . .
C10 C9 N4 120.0(6) . .
C8 C9 N4 119.9(5) . .
C8 C7 C6 121.0(5) . .
C9 C10 C11 120.4(5) . .
C7 C8 C9 120.2(5) . .
O2A C14 N5 123.9(9) . .
C14 N5 C12 124.6(8) . .
C14 N5 C13 116.5(8) . .
C12 N5 C13 118.7(7) . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Zn1 N1 2.005(3) 2_656
Zn1 N1 2.005(3) .
Zn1 S2 2.2715(12) .
Zn1 S2 2.2715(12) 2_656
S2 C5 1.745(4) .
S1 C2 1.719(4) .
S1 C4 1.725(4) .
N1 C4 1.314(5) .
N1 C3 1.385(5) .
N2 C5 1.290(5) .
N2 C4 1.349(5) .
N3 C5 1.383(5) .
N3 C6 1.395(5) .
O N4 1.213(6) .
O4 N4 1.219(6) .
C3 C2 1.342(6) .
C6 C11 1.369(6) .
C6 C7 1.390(6) .
C11 C10 1.374(6) .
N4 C9 1.464(6) .
C2 C1 1.502(6) .
C9 C10 1.355(7) .
C9 C8 1.356(7) .
C7 C8 1.356(7) .
O2A C14 1.126(10) .
C13 N5 1.463(9) .
C14 N5 1.353(10) .
N5 C12 1.407(9) .
loop_
_cod_related_entry_id
_cod_related_entry_database
_cod_related_entry_code
1 PubChem 139201993
