#------------------------------------------------------------------------------
#$Date: 2022-05-17 04:12:38 +0300 (Tue, 17 May 2022) $
#$Revision: 275473 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/24/49/7244943.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_7244943
loop_
_publ_author_name
'Puji Pamungkas, Khurnia Krisna'
'Maruyama, Toshifumi'
'Murai, Toshiaki'
_publ_section_title
;
 5-N-Arylaminothiazoles with pyridyl groups and their first-row transition
 metal complexes: synthesis, photophysical properties, and Zn sensing
;
_journal_issue                   23
_journal_name_full               'RSC Advances'
_journal_page_first              14698
_journal_page_last               14706
_journal_paper_doi               10.1039/D2RA01694J
_journal_volume                  12
_journal_year                    2022
_chemical_formula_moiety         'C28 H24 N4 S'
_chemical_formula_sum            'C28 H24 N4 S'
_chemical_formula_weight         448.57
_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_Hall           '-P 1'
_space_group_name_H-M_alt        'P -1'
_atom_sites_solution_hydrogens   geom
_audit_creation_method           SHELXL-2014/7
_audit_update_record
;
2022-03-01 deposited with the CCDC.	2022-05-09 downloaded from the CCDC.
;
_cell_angle_alpha                115.971(4)
_cell_angle_beta                 102.307(2)
_cell_angle_gamma                91.501(2)
_cell_formula_units_Z            2
_cell_length_a                   9.407(3)
_cell_length_b                   11.689(4)
_cell_length_c                   12.393(4)
_cell_measurement_reflns_used    3580
_cell_measurement_temperature    193(2)
_cell_measurement_theta_max      31.0
_cell_measurement_theta_min      1.9
_cell_volume                     1185.8(7)
_computing_cell_refinement
'CrystalClear-SM Expert 2.0 r16 (Rigaku, 2014)'
_computing_data_collection
'CrystalClear-SM Expert 2.0 r16 (Rigaku, 2014)'
_computing_data_reduction
'CrystalClear-SM Expert 2.0 r16 (Rigaku, 2014)'
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2014)'
_diffrn_ambient_temperature      193(2)
_diffrn_detector_area_resol_mean 14.6306
_diffrn_measured_fraction_theta_full 0.994
_diffrn_measured_fraction_theta_max 0.988
_diffrn_measurement_device_type  'Rigaku Mercury CCD (2x2 bin mode)'
_diffrn_measurement_method       'profile data from φ-scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71075
_diffrn_reflns_av_R_equivalents  0.0266
_diffrn_reflns_av_unetI/netI     0.0434
_diffrn_reflns_Laue_measured_fraction_full 0.994
_diffrn_reflns_Laue_measured_fraction_max 0.988
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       -7
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_l_max       15
_diffrn_reflns_limit_l_min       -16
_diffrn_reflns_number            10688
_diffrn_reflns_point_group_measured_fraction_full 0.994
_diffrn_reflns_point_group_measured_fraction_max 0.988
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         27.496
_diffrn_reflns_theta_min         1.888
_exptl_absorpt_coefficient_mu    0.160
_exptl_absorpt_correction_T_max  0.921
_exptl_absorpt_correction_T_min  0.872
_exptl_absorpt_correction_type   numerical
_exptl_crystal_colour            Yellow
_exptl_crystal_density_diffrn    1.256
_exptl_crystal_description       Block
_exptl_crystal_F_000             472
_exptl_crystal_size_max          0.430
_exptl_crystal_size_mid          0.370
_exptl_crystal_size_min          0.340
_refine_diff_density_max         0.254
_refine_diff_density_min         -0.318
_refine_diff_density_rms         0.043
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.965
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     301
_refine_ls_number_reflns         5374
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      0.965
_refine_ls_R_factor_all          0.0600
_refine_ls_R_factor_gt           0.0468
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[σ²(Fo²)+(0.0786P)²] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1271
_refine_ls_wR_factor_ref         0.1347
_reflns_Friedel_coverage         0.000
_reflns_number_gt                3854
_reflns_number_total             5374
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            d2ra01694j2.cif
_cod_data_source_block           0507
_cod_depositor_comments
;
The following automatic conversions were performed:

data item '_exptl_absorpt_correction_type' value 'Numerical' was
changed to 'numerical' in accordance with the
/home/data/users/saulius/crontab/automatic-downloads/rss-feeds/RSC/lib/dictionaries/cif_core.dic
dictionary named 'cif_core.dic' version 2.4.2 last updated on
2011-04-26.

Automatic conversion script
Id: cif_fix_values 7556 2019-12-06 15:28:31Z antanas 
;
_cod_database_code               7244943
_shelx_shelxl_version_number     2014/7
_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.
;
_shelx_estimated_absorpt_t_min   0.934
_shelx_estimated_absorpt_t_max   0.948
loop_
_space_group_symop_operation_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_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
S1 S 0.79535(5) 0.14189(4) 0.76555(4) 0.05082(15) Uani 1 1 d . . . . .
N1 N 1.03698(14) 0.10303(12) 0.69807(12) 0.0423(3) Uani 1 1 d . . . . .
N2 N 0.73697(15) -0.11708(12) 0.67996(12) 0.0445(3) Uani 1 1 d . . . . .
N3 N 0.90479(17) 0.40738(14) 0.83516(15) 0.0582(4) Uani 1 1 d . . . . .
N4 N 1.01136(18) -0.23219(14) 0.63041(15) 0.0585(4) Uani 1 1 d . . . . .
C1 C 0.95890(17) 0.19314(15) 0.74748(15) 0.0424(4) Uani 1 1 d . . . . .
C2 C 0.97096(16) -0.01653(14) 0.67253(14) 0.0401(4) Uani 1 1 d . . . . .
C3 C 0.83797(17) -0.01420(15) 0.70291(14) 0.0425(4) Uani 1 1 d . . . . .
C4 C 0.66546(16) -0.20227(15) 0.55540(14) 0.0415(4) Uani 1 1 d . . . . .
C5 C 0.62060(17) -0.15562(16) 0.46943(15) 0.0454(4) Uani 1 1 d . . . . .
H5 H 0.6362 -0.0659 0.4951 0.054 Uiso 1 1 calc R U . . .
C6 C 0.55382(18) -0.23838(18) 0.34758(16) 0.0500(4) Uani 1 1 d . . . . .
H6 H 0.5265 -0.2044 0.2903 0.060 Uiso 1 1 calc R U . . .
C7 C 0.52520(18) -0.36985(18) 0.30590(15) 0.0509(4) Uani 1 1 d . . . . .
C8 C 0.5681(2) -0.41512(17) 0.39307(16) 0.0543(4) Uani 1 1 d . . . . .
H8 H 0.5481 -0.5044 0.3681 0.065 Uiso 1 1 calc R U . . .
C9 C 0.6388(2) -0.33384(16) 0.51492(16) 0.0513(4) Uani 1 1 d . . . . .
H9 H 0.6695 -0.3682 0.5715 0.062 Uiso 1 1 calc R U . . .
C10 C 0.4545(2) -0.4590(2) 0.17150(17) 0.0699(6) Uani 1 1 d . . . . .
H10 H 0.3663 -0.4266 0.1436 0.105 Uiso 1 1 calc R U . . .
H10A H 0.4273 -0.5449 0.1622 0.105 Uiso 1 1 calc R U . . .
H10B H 0.5239 -0.4634 0.1215 0.105 Uiso 1 1 calc R U . . .
C11 C 0.69750(16) -0.12472(14) 0.78134(14) 0.0383(3) Uani 1 1 d . . . . .
C12 C 0.55758(18) -0.17836(17) 0.76888(16) 0.0509(4) Uani 1 1 d . . . . .
H12 H 0.4865 -0.2109 0.6917 0.061 Uiso 1 1 calc R U . . .
C13 C 0.5222(2) -0.18425(18) 0.86949(17) 0.0563(5) Uani 1 1 d . . . . .
H13 H 0.4263 -0.2214 0.8595 0.068 Uiso 1 1 calc R U . . .
C14 C 0.6208(2) -0.13830(16) 0.98325(15) 0.0499(4) Uani 1 1 d . . . . .
C15 C 0.7585(2) -0.08334(18) 0.99476(16) 0.0540(4) Uani 1 1 d . . . . .
H15 H 0.8285 -0.0491 1.0726 0.065 Uiso 1 1 calc R U . . .
C16 C 0.79713(18) -0.07689(16) 0.89503(14) 0.0468(4) Uani 1 1 d . . . . .
H16 H 0.8929 -0.0392 0.9055 0.056 Uiso 1 1 calc R U . . .
C17 C 0.5810(3) -0.1466(2) 1.09235(18) 0.0748(6) Uani 1 1 d . . . . .
H17 H 0.4942 -0.1038 1.1086 0.112 Uiso 1 1 calc R U . . .
H17A H 0.6634 -0.1044 1.1659 0.112 Uiso 1 1 calc R U . . .
H17B H 0.5596 -0.2370 1.0729 0.112 Uiso 1 1 calc R U . . .
C18 C 0.9382(2) 0.53158(17) 0.86866(19) 0.0612(5) Uani 1 1 d . . . . .
H18 H 0.8719 0.5877 0.9049 0.073 Uiso 1 1 calc R U . . .
C19 C 1.0616(2) 0.58555(16) 0.85490(17) 0.0520(4) Uani 1 1 d . . . . .
C20 C 1.1538(2) 0.50225(17) 0.80055(19) 0.0592(5) Uani 1 1 d . . . . .
H20 H 1.2394 0.5342 0.7878 0.071 Uiso 1 1 calc R U . . .
C21 C 1.12410(19) 0.37251(17) 0.76389(19) 0.0568(5) Uani 1 1 d . . . . .
H21 H 1.1880 0.3146 0.7260 0.068 Uiso 1 1 calc R U . . .
C22 C 0.99812(18) 0.32902(15) 0.78397(15) 0.0441(4) Uani 1 1 d . . . . .
C23 C 1.0883(3) 0.72667(18) 0.8966(2) 0.0728(6) Uani 1 1 d . . . . .
H23 H 1.1939 0.7567 0.9299 0.109 Uiso 1 1 calc R U . . .
H23A H 1.0368 0.7715 0.9611 0.109 Uiso 1 1 calc R U . . .
H23B H 1.0517 0.7444 0.8260 0.109 Uiso 1 1 calc R U . . .
C24 C 1.04742(17) -0.12748(15) 0.61816(14) 0.0415(4) Uani 1 1 d . . . . .
C25 C 1.15631(18) -0.12182(16) 0.55916(15) 0.0481(4) Uani 1 1 d . . . . .
H25 H 1.1823 -0.0454 0.5543 0.058 Uiso 1 1 calc R U . . .
C26 C 1.2256(2) -0.22757(18) 0.50812(17) 0.0575(5) Uani 1 1 d . . . . .
H26 H 1.2978 -0.2261 0.4654 0.069 Uiso 1 1 calc R U . . .
C27 C 1.1891(2) -0.33546(18) 0.51973(18) 0.0631(5) Uani 1 1 d . . . . .
H27 H 1.2356 -0.4099 0.4860 0.076 Uiso 1 1 calc R U . . .
C28 C 1.0827(2) -0.33230(18) 0.5820(2) 0.0684(6) Uani 1 1 d . . . . .
H28 H 1.0587 -0.4066 0.5909 0.082 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'
N N 0.0061 0.0033 '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'
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
C1 S1 C3 88.79(7) . . ?
C1 N1 C2 111.72(13) . . ?
C3 N2 C4 118.34(11) . . ?
C3 N2 C11 119.26(13) . . ?
C4 N2 C11 122.02(11) . . ?
C18 N3 C22 117.08(15) . . ?
C28 N4 C24 117.12(15) . . ?
N1 C1 C22 124.94(13) . . ?
N1 C1 S1 115.27(11) . . ?
C22 C1 S1 119.77(12) . . ?
C3 C2 N1 113.88(14) . . ?
C3 C2 C24 128.17(13) . . ?
N1 C2 C24 117.95(13) . . ?
C2 C3 N2 128.95(15) . . ?
C2 C3 S1 110.33(10) . . ?
N2 C3 S1 120.45(12) . . ?
C9 C4 C5 118.11(15) . . ?
C9 C4 N2 121.52(13) . . ?
C5 C4 N2 120.37(14) . . ?
C6 C5 C4 120.58(15) . . ?
C5 C6 C7 122.03(15) . . ?
C6 C7 C8 116.88(16) . . ?
C6 C7 C10 121.12(16) . . ?
C8 C7 C10 121.98(18) . . ?
C9 C8 C7 121.84(16) . . ?
C8 C9 C4 120.53(15) . . ?
C16 C11 C12 118.58(13) . . ?
C16 C11 N2 120.32(13) . . ?
C12 C11 N2 121.09(14) . . ?
C13 C12 C11 119.77(15) . . ?
C14 C13 C12 122.41(15) . . ?
C13 C14 C15 117.14(14) . . ?
C13 C14 C17 121.82(16) . . ?
C15 C14 C17 121.03(17) . . ?
C14 C15 C16 121.61(16) . . ?
C11 C16 C15 120.47(15) . . ?
N3 C18 C19 125.22(18) . . ?
C20 C19 C18 116.14(16) . . ?
C20 C19 C23 123.27(17) . . ?
C18 C19 C23 120.59(17) . . ?
C19 C20 C21 120.95(16) . . ?
C20 C21 C22 118.07(17) . . ?
N3 C22 C21 122.54(15) . . ?
N3 C22 C1 116.10(14) . . ?
C21 C22 C1 121.35(15) . . ?
N4 C24 C25 121.88(15) . . ?
N4 C24 C2 117.46(13) . . ?
C25 C24 C2 120.63(13) . . ?
C26 C25 C24 119.48(14) . . ?
C25 C26 C27 119.08(17) . . ?
C26 C27 C28 117.87(18) . . ?
N4 C28 C27 124.53(16) . . ?
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
S1 C1 1.7299(15) . ?
S1 C3 1.7386(18) . ?
N1 C1 1.300(2) . ?
N1 C2 1.3865(18) . ?
N2 C3 1.3983(18) . ?
N2 C4 1.415(2) . ?
N2 C11 1.4212(17) . ?
N3 C18 1.331(2) . ?
N3 C22 1.335(2) . ?
N4 C28 1.334(3) . ?
N4 C24 1.3413(18) . ?
C1 C22 1.460(2) . ?
C2 C3 1.379(2) . ?
C2 C24 1.464(2) . ?
C4 C9 1.389(2) . ?
C4 C5 1.393(2) . ?
C5 C6 1.377(2) . ?
C6 C7 1.387(2) . ?
C7 C8 1.391(2) . ?
C7 C10 1.508(2) . ?
C8 C9 1.381(2) . ?
C11 C16 1.377(2) . ?
C11 C12 1.391(2) . ?
C12 C13 1.386(2) . ?
C13 C14 1.375(2) . ?
C14 C15 1.381(2) . ?
C14 C17 1.519(2) . ?
C15 C16 1.392(2) . ?
C18 C19 1.384(2) . ?
C19 C20 1.368(3) . ?
C19 C23 1.493(2) . ?
C20 C21 1.380(2) . ?
C21 C22 1.389(2) . ?
C24 C25 1.395(2) . ?
C25 C26 1.373(2) . ?
C26 C27 1.373(2) . ?
C27 C28 1.380(3) . ?
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
C2 N1 C1 C22 -179.49(14) . . . . ?
C2 N1 C1 S1 -1.15(17) . . . . ?
C3 S1 C1 N1 0.86(13) . . . . ?
C3 S1 C1 C22 179.30(13) . . . . ?
C1 N1 C2 C3 0.88(18) . . . . ?
C1 N1 C2 C24 -179.12(12) . . . . ?
N1 C2 C3 N2 173.78(14) . . . . ?
C24 C2 C3 N2 -6.2(3) . . . . ?
N1 C2 C3 S1 -0.24(16) . . . . ?
C24 C2 C3 S1 179.77(12) . . . . ?
C4 N2 C3 C2 -65.4(2) . . . . ?
C11 N2 C3 C2 121.51(17) . . . . ?
C4 N2 C3 S1 108.11(15) . . . . ?
C11 N2 C3 S1 -65.00(18) . . . . ?
C1 S1 C3 C2 -0.32(12) . . . . ?
C1 S1 C3 N2 -174.92(12) . . . . ?
C3 N2 C4 C9 140.79(16) . . . . ?
C11 N2 C4 C9 -46.3(2) . . . . ?
C3 N2 C4 C5 -38.7(2) . . . . ?
C11 N2 C4 C5 134.16(15) . . . . ?
C9 C4 C5 C6 -0.9(2) . . . . ?
N2 C4 C5 C6 178.60(14) . . . . ?
C4 C5 C6 C7 1.6(2) . . . . ?
C5 C6 C7 C8 -0.4(2) . . . . ?
C5 C6 C7 C10 -178.85(16) . . . . ?
C6 C7 C8 C9 -1.4(2) . . . . ?
C10 C7 C8 C9 177.01(17) . . . . ?
C7 C8 C9 C4 2.1(3) . . . . ?
C5 C4 C9 C8 -0.8(2) . . . . ?
N2 C4 C9 C8 179.62(15) . . . . ?
C3 N2 C11 C16 -31.1(2) . . . . ?
C4 N2 C11 C16 156.06(15) . . . . ?
C3 N2 C11 C12 147.84(16) . . . . ?
C4 N2 C11 C12 -25.0(2) . . . . ?
C16 C11 C12 C13 -0.9(2) . . . . ?
N2 C11 C12 C13 -179.87(16) . . . . ?
C11 C12 C13 C14 0.2(3) . . . . ?
C12 C13 C14 C15 0.9(3) . . . . ?
C12 C13 C14 C17 -179.38(18) . . . . ?
C13 C14 C15 C16 -1.3(3) . . . . ?
C17 C14 C15 C16 179.00(18) . . . . ?
C12 C11 C16 C15 0.6(2) . . . . ?
N2 C11 C16 C15 179.51(15) . . . . ?
C14 C15 C16 C11 0.6(3) . . . . ?
C22 N3 C18 C19 -0.2(3) . . . . ?
N3 C18 C19 C20 1.1(3) . . . . ?
N3 C18 C19 C23 -179.68(19) . . . . ?
C18 C19 C20 C21 -0.9(3) . . . . ?
C23 C19 C20 C21 179.88(18) . . . . ?
C19 C20 C21 C22 -0.1(3) . . . . ?
C18 N3 C22 C21 -0.9(3) . . . . ?
C18 N3 C22 C1 -179.74(15) . . . . ?
C20 C21 C22 N3 1.1(3) . . . . ?
C20 C21 C22 C1 179.82(16) . . . . ?
N1 C1 C22 N3 -178.94(15) . . . . ?
S1 C1 C22 N3 2.8(2) . . . . ?
N1 C1 C22 C21 2.2(3) . . . . ?
S1 C1 C22 C21 -176.04(14) . . . . ?
C28 N4 C24 C25 -1.0(3) . . . . ?
C28 N4 C24 C2 -179.20(16) . . . . ?
C3 C2 C24 N4 -21.2(2) . . . . ?
N1 C2 C24 N4 158.83(14) . . . . ?
C3 C2 C24 C25 160.57(16) . . . . ?
N1 C2 C24 C25 -19.4(2) . . . . ?
N4 C24 C25 C26 2.3(2) . . . . ?
C2 C24 C25 C26 -179.52(15) . . . . ?
C24 C25 C26 C27 -2.0(3) . . . . ?
C25 C26 C27 C28 0.5(3) . . . . ?
C24 N4 C28 C27 -0.6(3) . . . . ?
C26 C27 C28 N4 0.9(3) . . . . ?
