#------------------------------------------------------------------------------
#$Date: 2023-06-05 07:42:15 +0300 (Mon, 05 Jun 2023) $
#$Revision: 284290 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/06/24/7062446.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_7062446
loop_
_publ_author_name
'Karthick, Kettalu Ananthan'
'Shankar, Bhaskaran'
'Gayathri, Santhalingam'
'Aravind, Manikka Kubendran'
'Ashokkumar, Balasubramaniem'
'Tamilselvi, Arunachalam'
_publ_section_title
;
 Dual responsive pyridoxal-AHMT based fluorescent sensor towards zinc(ii)
 and mercury(ii) ions and its bioimaging application
;
_journal_issue                   19
_journal_name_full               'New Journal of Chemistry'
_journal_page_first              9427
_journal_page_last               9439
_journal_paper_doi               10.1039/D3NJ00890H
_journal_volume                  47
_journal_year                    2023
_chemical_formula_moiety         'C10 H13 N7 O2 S, 3(H2 O)'
_chemical_formula_sum            'C10 H19 N7 O5 S'
_chemical_formula_weight         349.38
_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   mixed
_audit_creation_method           SHELXL-2018/3
_audit_update_record
;
2022-11-28 deposited with the CCDC.	2023-04-10 downloaded from the CCDC.
;
_cell_angle_alpha                92.744(2)
_cell_angle_beta                 98.751(2)
_cell_angle_gamma                112.305(2)
_cell_formula_units_Z            2
_cell_length_a                   6.8490(2)
_cell_length_b                   9.0017(2)
_cell_length_c                   14.0341(3)
_cell_measurement_reflns_used    7092
_cell_measurement_temperature    296(2)
_cell_measurement_theta_max      26.7560
_cell_measurement_theta_min      2.4550
_cell_volume                     785.89(4)
_computing_cell_refinement       'CrysAlisPro 1.171.40.35a (Rigaku OD, 2018)'
_computing_data_collection       'CrysAlisPro 1.171.40.35a (Rigaku OD, 2018)'
_computing_data_reduction        'CrysAlisPro 1.171.40.35a (Rigaku OD, 2018)'
_computing_molecular_graphics    'ORTEP-3 (Farrugia, 1997)'
_computing_publication_material  'SHELXL-97 (Sheldrick, 2008)'
_computing_structure_refinement  'SHELXL-2018/3 (Sheldrick, 2018)'
_computing_structure_solution    'SHELXS-97 (Sheldrick 2008)'
_diffrn_ambient_temperature      296(2)
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 1.000
_diffrn_measurement_device_type
'XtaLAB Synergy, Single source at offset/far, HyPix3000'
_diffrn_measurement_method       'ω scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0248
_diffrn_reflns_av_unetI/netI     0.0231
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 1.000
_diffrn_reflns_limit_h_max       8
_diffrn_reflns_limit_h_min       -8
_diffrn_reflns_limit_k_max       10
_diffrn_reflns_limit_k_min       -10
_diffrn_reflns_limit_l_max       16
_diffrn_reflns_limit_l_min       -16
_diffrn_reflns_number            9992
_diffrn_reflns_point_group_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 1.000
_diffrn_reflns_theta_full        24.992
_diffrn_reflns_theta_max         24.992
_diffrn_reflns_theta_min         2.462
_exptl_absorpt_coefficient_mu    0.244
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.77803
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
CrysAlisPro 1.171.40.35a (Rigaku Oxford Diffraction, 2018)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_crystal_colour            Yellow
_exptl_crystal_density_diffrn    1.476
_exptl_crystal_description       Block
_exptl_crystal_F_000             368
_exptl_crystal_size_max          0.120
_exptl_crystal_size_mid          0.100
_exptl_crystal_size_min          0.080
_refine_diff_density_max         0.235
_refine_diff_density_min         -0.279
_refine_diff_density_rms         0.045
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.077
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     247
_refine_ls_number_reflns         2774
_refine_ls_number_restraints     1
_refine_ls_restrained_S_all      1.078
_refine_ls_R_factor_all          0.0403
_refine_ls_R_factor_gt           0.0357
_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)+(0.0476P)²+0.2131P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0940
_refine_ls_wR_factor_ref         0.0980
_reflns_Friedel_coverage         0.000
_reflns_number_gt                2409
_reflns_number_total             2774
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            d3nj00890h2.cif
_cod_data_source_block           EXTER104
_cod_depositor_comments          'Adding full bibliography for 7062446.cif.'
_cod_original_cell_volume        785.88(4)
_cod_database_code               7062446
_shelx_shelxl_version_number     2018/3
_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   0.971
_shelx_estimated_absorpt_t_max   0.981
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
C1 C 0.7592(3) 0.4960(2) 0.72819(13) 0.0412(4) Uani 1 1 d . . . . .
H1A H 0.741914 0.466454 0.789925 0.049 Uiso 1 1 calc R U . . .
C2 C 0.6733(3) 0.37630(19) 0.65132(12) 0.0339(4) Uani 1 1 d . . . . .
C3 C 0.6991(2) 0.41923(19) 0.55772(12) 0.0304(4) Uani 1 1 d . . . . .
C4 C 0.8105(3) 0.58344(19) 0.54932(13) 0.0324(4) Uani 1 1 d . . . . .
C5 C 0.8913(3) 0.69674(19) 0.63183(13) 0.0364(4) Uani 1 1 d . . . . .
C6 C 1.0079(3) 0.8719(2) 0.62188(16) 0.0524(5) Uani 1 1 d . . . . .
H6A H 0.910570 0.911533 0.585960 0.079 Uiso 1 1 calc R U . . .
H6B H 1.124055 0.884331 0.588154 0.079 Uiso 1 1 calc R U . . .
H6C H 1.063800 0.932021 0.685163 0.079 Uiso 1 1 calc R U . . .
C7 C 0.5506(3) 0.2038(2) 0.66859(14) 0.0436(4) Uani 1 1 d . . . . .
H7A H 0.543542 0.200800 0.737024 0.052 Uiso 1 1 calc R U . . .
H7B H 0.404766 0.167165 0.632681 0.052 Uiso 1 1 calc R U . . .
C8 C 0.6107(3) 0.29870(19) 0.47334(12) 0.0325(4) Uani 1 1 d . . . . .
H8 H 0.539043 0.190217 0.480456 0.039 Uiso 1 1 calc R U . . .
C9 C 0.5712(3) 0.28644(19) 0.22345(12) 0.0326(4) Uani 1 1 d . . . . .
C10 C 0.5288(3) 0.2798(2) 0.06348(13) 0.0360(4) Uani 1 1 d . . . . .
N1 N 0.8666(2) 0.65275(17) 0.71997(11) 0.0414(4) Uani 1 1 d . . . . .
N2 N 0.6326(2) 0.34334(16) 0.38911(10) 0.0341(3) Uani 1 1 d . . . . .
N3 N 0.5449(2) 0.23056(16) 0.31008(10) 0.0369(3) Uani 1 1 d . . . . .
H3 H 0.476784 0.129801 0.315003 0.044 Uiso 1 1 calc R U . . .
N4 N 0.6900(3) 0.43226(17) 0.20875(11) 0.0443(4) Uani 1 1 d . . . . .
N5 N 0.6584(3) 0.42324(18) 0.10827(11) 0.0456(4) Uani 1 1 d . . . . .
N6 N 0.4708(2) 0.18936(15) 0.13820(10) 0.0320(3) Uani 1 1 d . . . . .
N7 N 0.3261(3) 0.02953(17) 0.13425(12) 0.0415(4) Uani 1 1 d . . . . .
H8B H 0.199470 0.021349 0.108449 0.050 Uiso 1 1 d R U . . .
O1 O 0.6440(3) 0.09566(15) 0.64039(10) 0.0461(4) Uani 1 1 d . . . . .
O2 O 0.8433(2) 0.64166(14) 0.46359(9) 0.0443(3) Uani 1 1 d . . . . .
H2 H 0.791776 0.566735 0.419685 0.066 Uiso 1 1 calc R U . . .
O3 O 1.0493(3) 0.2200(2) 0.74862(15) 0.0626(5) Uani 1 1 d . . . . .
O4 O 0.9971(3) 0.6726(2) 1.04928(14) 0.0673(5) Uani 1 1 d D . . . .
O5 O 1.0294(3) 0.8516(2) 0.89638(12) 0.0580(4) Uani 1 1 d . . . . .
S1 S 0.45167(8) 0.22105(6) -0.05633(3) 0.04604(17) Uani 1 1 d . . . . .
H1 H 0.757(4) 0.124(3) 0.6659(17) 0.052(7) Uiso 1 1 d . . . . .
H3A H 1.116(5) 0.312(4) 0.738(2) 0.086(10) Uiso 1 1 d . . . . .
H3B H 1.039(6) 0.226(5) 0.805(3) 0.140(17) Uiso 1 1 d . . . . .
H4A H 0.991(4) 0.721(3) 1.000(2) 0.084(9) Uiso 1 1 d . . . . .
H4B H 1.100(5) 0.643(4) 1.044(3) 0.146(16) Uiso 1 1 d D . . . .
H5 H 0.742(4) 0.509(3) 0.0818(16) 0.062(7) Uiso 1 1 d . . . . .
H5A H 1.134(5) 0.934(3) 0.897(2) 0.079(9) Uiso 1 1 d . . . . .
H5B H 0.996(5) 0.803(4) 0.840(2) 0.093(10) Uiso 1 1 d . . . . .
H8A H 0.375(4) -0.029(3) 0.0992(18) 0.064(7) Uiso 1 1 d . . . . .
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'
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
N1 C1 C2 124.22(17) . . ?
N1 C1 H1A 117.9 . . ?
C2 C1 H1A 117.9 . . ?
C1 C2 C3 118.45(15) . . ?
C1 C2 C7 119.81(16) . . ?
C3 C2 C7 121.72(15) . . ?
C4 C3 C2 117.18(15) . . ?
C4 C3 C8 121.63(15) . . ?
C2 C3 C8 121.18(15) . . ?
O2 C4 C5 116.43(15) . . ?
O2 C4 C3 123.33(15) . . ?
C5 C4 C3 120.23(16) . . ?
N1 C5 C4 121.44(15) . . ?
N1 C5 C6 118.78(16) . . ?
C4 C5 C6 119.77(17) . . ?
C5 C6 H6A 109.5 . . ?
C5 C6 H6B 109.5 . . ?
H6A C6 H6B 109.5 . . ?
C5 C6 H6C 109.5 . . ?
H6A C6 H6C 109.5 . . ?
H6B C6 H6C 109.5 . . ?
O1 C7 C2 113.32(15) . . ?
O1 C7 H7A 108.9 . . ?
C2 C7 H7A 108.9 . . ?
O1 C7 H7B 108.9 . . ?
C2 C7 H7B 108.9 . . ?
H7A C7 H7B 107.7 . . ?
N2 C8 C3 119.25(15) . . ?
N2 C8 H8 120.4 . . ?
C3 C8 H8 120.4 . . ?
N4 C9 N3 126.74(15) . . ?
N4 C9 N6 111.62(15) . . ?
N3 C9 N6 121.64(14) . . ?
N5 C10 N6 103.44(15) . . ?
N5 C10 S1 128.44(14) . . ?
N6 C10 S1 128.12(13) . . ?
C5 N1 C1 118.46(15) . . ?
C8 N2 N3 119.03(14) . . ?
C9 N3 N2 115.88(13) . . ?
C9 N3 H3 122.1 . . ?
N2 N3 H3 122.1 . . ?
C9 N4 N5 102.70(14) . . ?
C10 N5 N4 114.21(15) . . ?
C10 N5 H5 127.6(15) . . ?
N4 N5 H5 117.4(15) . . ?
C9 N6 C10 108.03(13) . . ?
C9 N6 N7 122.74(14) . . ?
C10 N6 N7 129.12(14) . . ?
N6 N7 H8B 109.3 . . ?
N6 N7 H8A 105.6(15) . . ?
H8B N7 H8A 112.6 . . ?
C7 O1 H1 110.4(18) . . ?
C4 O2 H2 109.5 . . ?
H3A O3 H3B 106(3) . . ?
H4A O4 H4B 102(3) . . ?
H5A O5 H5B 107(3) . . ?
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
C1 N1 1.341(2) . ?
C1 C2 1.373(2) . ?
C1 H1A 0.9300 . ?
C2 C3 1.405(2) . ?
C2 C7 1.511(2) . ?
C3 C4 1.403(2) . ?
C3 C8 1.451(2) . ?
C4 O2 1.351(2) . ?
C4 C5 1.397(2) . ?
C5 N1 1.332(2) . ?
C5 C6 1.497(2) . ?
C6 H6A 0.9600 . ?
C6 H6B 0.9600 . ?
C6 H6C 0.9600 . ?
C7 O1 1.424(2) . ?
C7 H7A 0.9700 . ?
C7 H7B 0.9700 . ?
C8 N2 1.279(2) . ?
C8 H8 0.9300 . ?
C9 N4 1.301(2) . ?
C9 N3 1.349(2) . ?
C9 N6 1.364(2) . ?
C10 N5 1.316(2) . ?
C10 N6 1.372(2) . ?
C10 S1 1.6789(18) . ?
N2 N3 1.3595(19) . ?
N3 H3 0.8600 . ?
N4 N5 1.387(2) . ?
N5 H5 0.91(2) . ?
N6 N7 1.3959(19) . ?
N7 H8B 0.8615 . ?
N7 H8A 0.89(2) . ?
O1 H1 0.74(2) . ?
O2 H2 0.8200 . ?
O3 H3A 0.81(3) . ?
O3 H3B 0.81(4) . ?
O4 H4A 0.84(3) . ?
O4 H4B 0.853(19) . ?
O5 H5A 0.81(3) . ?
O5 H5B 0.84(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
N1 C1 C2 C3 0.2(3) . . . . ?
N1 C1 C2 C7 -178.50(17) . . . . ?
C1 C2 C3 C4 -0.5(2) . . . . ?
C7 C2 C3 C4 178.17(15) . . . . ?
C1 C2 C3 C8 -179.52(16) . . . . ?
C7 C2 C3 C8 -0.8(2) . . . . ?
C2 C3 C4 O2 -178.78(15) . . . . ?
C8 C3 C4 O2 0.2(2) . . . . ?
C2 C3 C4 C5 0.2(2) . . . . ?
C8 C3 C4 C5 179.22(15) . . . . ?
O2 C4 C5 N1 179.50(15) . . . . ?
C3 C4 C5 N1 0.4(2) . . . . ?
O2 C4 C5 C6 -0.3(2) . . . . ?
C3 C4 C5 C6 -179.37(16) . . . . ?
C1 C2 C7 O1 -119.12(18) . . . . ?
C3 C2 C7 O1 62.2(2) . . . . ?
C4 C3 C8 N2 -0.9(2) . . . . ?
C2 C3 C8 N2 178.08(15) . . . . ?
C4 C5 N1 C1 -0.7(2) . . . . ?
C6 C5 N1 C1 179.04(16) . . . . ?
C2 C1 N1 C5 0.4(3) . . . . ?
C3 C8 N2 N3 -178.37(14) . . . . ?
N4 C9 N3 N2 7.9(3) . . . . ?
N6 C9 N3 N2 -172.43(14) . . . . ?
C8 N2 N3 C9 179.03(15) . . . . ?
N3 C9 N4 N5 -179.91(17) . . . . ?
N6 C9 N4 N5 0.40(19) . . . . ?
N6 C10 N5 N4 0.3(2) . . . . ?
S1 C10 N5 N4 -179.90(13) . . . . ?
C9 N4 N5 C10 -0.4(2) . . . . ?
N4 C9 N6 C10 -0.26(19) . . . . ?
N3 C9 N6 C10 -179.97(15) . . . . ?
N4 C9 N6 N7 -176.78(15) . . . . ?
N3 C9 N6 N7 3.5(2) . . . . ?
N5 C10 N6 C9 -0.02(18) . . . . ?
S1 C10 N6 C9 -179.84(13) . . . . ?
N5 C10 N6 N7 176.20(16) . . . . ?
S1 C10 N6 N7 -3.6(3) . . . . ?
