Absorption and anti-bacterial studies of an acetylene-functionalized Schiff base for detection of Sn(ii) and inhibition of E. coli
Singh, Gurjaspreet; Markan, Pallavi; Kaur, Navneet; Gupta, Sofia; Tamana,; Malik, Pooja; Sahoo, Subash Chandra; Gill, Baljinder Singh; Baliyan, Deepanjali; New Journal of Chemistry 49 (2025) 4256–4267; doi:10.1039/D4NJ04322G

data_7063637
_publ_section_title
;
 Absorption and anti-bacterial studies of an acetylene-functionalized
 Schiff base for detection of Sn(ii) and inhibition of E. coli
;
_journal_issue                   10
_journal_name_full               'New Journal of Chemistry'
_journal_page_first              4256
_journal_page_last               4267
_journal_paper_doi               10.1039/D4NJ04322G
_journal_volume                  49
_journal_year                    2025
_chemical_formula_moiety         '2(C30 H22 N2 O2)'
_chemical_formula_sum            'C60 H44 N4 O4'
_chemical_formula_weight         884.99
_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
_atom_sites_solution_primary     dual
_audit_creation_date             2024-04-15
_audit_creation_method
;
Olex2 1.5
(compiled 2023.03.06 svn.rbb2c1857 for OlexSys, GUI svn.r6748)
;
_audit_update_record
;
2024-04-15 deposited with the CCDC.	2025-02-03 downloaded from the CCDC.
;
_cell_angle_alpha                94.638(5)
_cell_angle_beta                 99.617(5)
_cell_angle_gamma                97.997(4)
_cell_formula_units_Z            4
_cell_length_a                   14.5040(7)
_cell_length_b                   17.0753(9)
_cell_length_c                   19.3494(13)
_cell_measurement_reflns_used    5374
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      26.7710
_cell_measurement_theta_min      3.3700
_cell_volume                     4652.1(5)
_computing_cell_refinement       'CrysAlisPro 1.171.42.90a (Rigaku OD, 2023)'
_computing_data_collection       'CrysAlisPro 1.171.42.90a (Rigaku OD, 2023)'
_computing_data_reduction        'CrysAlisPro 1.171.42.90a (Rigaku OD, 2023)'
_computing_molecular_graphics    'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2017/1 (Sheldrick, 2015)'
_computing_structure_solution    'SHELXT  (Sheldrick, 2015)'
_diffrn_ambient_temperature      293(2)
_diffrn_detector                 'Hybrid Pixel Array Detector'
_diffrn_detector_area_resol_mean 10.0000
_diffrn_detector_type            HyPix3000
_diffrn_measured_fraction_theta_full 0.993
_diffrn_measured_fraction_theta_max 0.978
_diffrn_measurement_details
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  t~exp~   \w     \q     \k     \f   Frames
  1  \w    -37.00   6.00   0.50   15.00    --   -9.32  91.00  94.00   86
  2  \w      4.00  38.00   0.50   15.00    --    9.60 -91.00 -18.00   68
  3  \w    -15.00  13.00   0.50   15.00    --   -9.32  38.00-150.00   56
  4  \w    -36.00  16.00   0.50   15.00    --   -9.32 -77.00-150.00  104
  5  \w    -16.00  47.00   0.50   15.00    --   -9.32  57.00 120.00  126
  6  \w    -38.00  14.00   0.50   15.00    --   -9.32 -77.00   0.00  104
  7  \w      8.00  55.00   0.50   15.00    --    9.60-125.00-150.00   94
  8  \w     -2.00  74.00   0.50   15.00    --    9.60  19.00  60.00  152
  9  \w     11.00  37.00   0.50   15.00    --    9.60 -99.00  60.00   52
 10  \w    -35.00  -5.00   0.50   15.00    --    9.60 123.00  34.03   60
 11  \w     -7.00  42.00   0.50   15.00    --    9.60 -99.00 -90.00   98
 12  \w    -10.00  15.00   0.50   15.00    --    9.60  77.00 -90.00   50
 13  \w     17.00  42.00   0.50   15.00    --    9.60  77.00 -90.00   50
 14  \w     -9.00  17.00   0.50   15.00    --    9.60 -99.00-150.00   52
 15  \w     -1.00  24.00   0.50   15.00    --    9.60  57.00-120.00   50
 16  \w     38.00  63.00   0.50   15.00    --    9.60  57.00-120.00   50
 17  \w    -41.00  28.00   0.50   15.00    --    9.60 -77.00  60.00  138
 18  \w    -54.00  22.00   0.50   15.00    --    9.60 -19.00-120.00  152
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type
'SuperNova, Single source at offset/far, HyPix3000'
_diffrn_measurement_method       '\w scans'
_diffrn_orient_matrix_type
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      0.0374649000
_diffrn_orient_matrix_UB_12      0.0194317000
_diffrn_orient_matrix_UB_13      0.0268624000
_diffrn_orient_matrix_UB_21      -0.0080588000
_diffrn_orient_matrix_UB_22      -0.0315682000
_diffrn_orient_matrix_UB_23      0.0210008000
_diffrn_orient_matrix_UB_31      0.0324422000
_diffrn_orient_matrix_UB_32      -0.0201414000
_diffrn_orient_matrix_UB_33      -0.0153501000
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_unetI/netI     0.1400
_diffrn_reflns_Laue_measured_fraction_full 0.993
_diffrn_reflns_Laue_measured_fraction_max 0.978
_diffrn_reflns_limit_h_max       17
_diffrn_reflns_limit_h_min       -18
_diffrn_reflns_limit_k_max       19
_diffrn_reflns_limit_k_min       -21
_diffrn_reflns_limit_l_max       24
_diffrn_reflns_limit_l_min       -24
_diffrn_reflns_number            65667
_diffrn_reflns_point_group_measured_fraction_full 0.993
_diffrn_reflns_point_group_measured_fraction_max 0.978
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         26.428
_diffrn_reflns_theta_min         3.222
_diffrn_source                   'micro-focus sealed X-ray tube'
_diffrn_source_type              'SuperNova (Mo) X-ray Source'
_exptl_absorpt_coefficient_mu    0.080
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.68512
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
CrysAlisPro 1.171.42.90a (Rigaku Oxford Diffraction, 2023)
Empirical absorption correction using spherical harmonics,
implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_crystal_colour            colourless
_exptl_crystal_colour_primary    colourless
_exptl_crystal_density_diffrn    1.264
_exptl_crystal_description       block
_exptl_crystal_F_000             1856
_exptl_crystal_size_max          0.008
_exptl_crystal_size_mid          0.005
_exptl_crystal_size_min          0.004
_refine_diff_density_max         0.190
_refine_diff_density_min         -0.157
_refine_diff_density_rms         0.039
_refine_ls_extinction_coef       0.0006(2)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc^2^\l^3^/sin(2\q)]^-1/4^
_refine_ls_extinction_method     'SHELXL-2017/1 (Sheldrick 2017)'
_refine_ls_goodness_of_fit_ref   0.873
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     1227
_refine_ls_number_reflns         65667
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      0.873
_refine_ls_R_factor_all          0.2835
_refine_ls_R_factor_gt           0.0781
_refine_ls_shift/su_max          0.474
_refine_ls_shift/su_mean         0.105
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.1496P)^2^+4.4213P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2932
_refine_ls_wR_factor_ref         0.4904
_reflns_Friedel_coverage         0.000
_reflns_number_gt                8756
_reflns_number_total             65667
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            d4nj04322g2.cif
_cod_data_source_block           gjp-plsbphbnap
_cod_depositor_comments          'Adding full bibliography for 7063637.cif.'
_cod_database_code               7063637
_shelx_shelxl_version_number     2017/1
_chemical_oxdiff_formula         'C H N O'
_olex2_refinement_description
;
1. Twinned data refinement
 Scales: 0.9429(8)
 0.0571(8)
2. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups
3.a Secondary CH2 refined with riding coordinates:
 C01K(H01A,H01B), C02I(H02A,H02B), C02Q(H02C,H02D), C02S(H02E,H02F), C02Y(H02L,
 H02N), C03E(H03K,H03M), C03F(H03C,H03E), C03I(H03F,H03I)
3.b Aromatic/amide H refined with riding coordinates:
 C00D(H00D), C00F(H00F), C00G(H00G), C00H(H00H), C00K(H00K), C00L(H00L),
 C00N(H00N), C00P(H00P), C00R(H00R), C00S(H00S), C00T(H00T), C00X(H00X),
 C012(H012), C013(H013), C015(H015), C016(H016), C017(H017), C019(H019),
 C01C(H01C), C01F(H01F), C01L(H01L), C01M(H01M), C01N(H01N), C01O(H01O),
 C01P(H01P), C01Q(H01Q), C01R(H01R), C01U(H01U), C01V(H01V), C01W(H01W),
 C01X(H01X), C020(H020), C022(H022), C023(H023), C025(H025), C026(H026),
 C028(H028), C029(H029), C02B(H02I), C02D(H02G), C02F(H02K), C02H(H02H),
 C02J(H02J), C02M(H02M), C02O(H02O), C02P(H02P), C02U(H02U), C02V(H02V),
 C02X(H02X), C030(H030), C031(H031), C032(H032), C033(H033), C035(H035),
 C037(H037), C038(H038), C039(H039), C03A(H03A), C03B(H03B), C03C(H03J),
 C03D(H03D), C03J(H03P), C03N(H03N), C03P(H03T)
3.c :
 C03G(H03G), C03H(H03H), C03L(H03L), C03M(H03R), C03O(H03O), C03Q(H03Q),
 C03R(H03U), C03S(H03S)
;
_shelx_res_checksum              11601
_shelx_hkl_checksum              76346
_olex2_submission_special_instructions 'No special instructions were received'
_oxdiff_exptl_absorpt_empirical_details
;
Empirical correction (ABSPACK) includes:
- Absorption correction using spherical harmonics
- Frame scaling
;
_oxdiff_exptl_absorpt_empirical_full_max 1.418
_oxdiff_exptl_absorpt_empirical_full_min 0.551