Anticorrosive performance of thiophene-based inhibitor-reinforced PVB coating on mild steel: an inclusive approach to the structural advantage of corrosion inhibitors
Purushothaman, Palani; Karpagam, Subramanian; Katiyan, Mohammed Rehan; Sakvai, Mohammed Safiullah; New Journal of Chemistry 48 (2024) 19900–19911; doi:10.1039/D4NJ03239J

data_7063517
_publ_section_title
;
 Anticorrosive performance of thiophene-based inhibitor-reinforced PVB
 coating on mild steel: an inclusive approach to the structural advantage
 of corrosion inhibitors
;
_journal_issue                   47
_journal_name_full               'New Journal of Chemistry'
_journal_page_first              19900
_journal_page_last               19911
_journal_paper_doi               10.1039/D4NJ03239J
_journal_volume                  48
_journal_year                    2024
_chemical_formula_moiety         'C11 H8 O S2'
_chemical_formula_sum            'C11 H8 O S2'
_chemical_formula_weight         220.318
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_Hall           '-P 2yn'
_space_group_name_H-M_alt        'P 1 21/n 1'
_symmetry_Int_Tables_number      14
_atom_sites_solution_primary     dual
_audit_creation_date             2023-06-14
_audit_creation_method
;
Olex2 1.5
(compiled 2023.03.06 svn.rbb2c1857 for OlexSys, GUI svn.r6748)
;
_audit_update_record
;
2023-06-19 deposited with the CCDC.	2024-11-01 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 103.459(5)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   6.0042(9)
_cell_length_b                   20.645(3)
_cell_length_c                   8.6691(13)
_cell_measurement_reflns_used    9922
_cell_measurement_temperature    300.00
_cell_measurement_theta_max      28.21
_cell_measurement_theta_min      2.61
_cell_volume                     1045.1(3)
_computing_cell_refinement       'SAINT V8.40B (?, 2016)'
_computing_data_reduction        'SAINT V8.40B (?, 2016)'
_computing_molecular_graphics    'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_structure_refinement  'olex2.refine 1.5 (Bourhis et al., 2015)'
_computing_structure_solution    'SHELXT 2018/2 (Sheldrick, 2018)'
_diffrn_ambient_temperature      300.00
_diffrn_measured_fraction_theta_full 0.9952
_diffrn_measured_fraction_theta_max 0.9934
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       '\f and \w scans'
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0438
_diffrn_reflns_av_unetI/netI     0.0231
_diffrn_reflns_Laue_measured_fraction_full 0.9952
_diffrn_reflns_Laue_measured_fraction_max 0.9934
_diffrn_reflns_limit_h_max       7
_diffrn_reflns_limit_h_min       -7
_diffrn_reflns_limit_k_max       27
_diffrn_reflns_limit_k_min       -27
_diffrn_reflns_limit_l_max       11
_diffrn_reflns_limit_l_min       -11
_diffrn_reflns_number            30780
_diffrn_reflns_point_group_measured_fraction_full 0.9952
_diffrn_reflns_point_group_measured_fraction_max 0.9934
_diffrn_reflns_theta_full        25.2417
_diffrn_reflns_theta_max         28.28
_diffrn_reflns_theta_min         2.61
_diffrn_source_current           1.4
_diffrn_source_power             0.07
_diffrn_source_voltage           50.0
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    0.470
_exptl_absorpt_correction_T_max  0.7457
_exptl_absorpt_correction_T_min  0.6406
_exptl_absorpt_correction_type   none
_exptl_absorpt_process_details
;
SADABS-2016/2 (Bruker,2016/2) was used for absorption correction.
wR2(int) was 0.1500 before and 0.0611 after correction.
The Ratio of minimum to maximum transmission is 0.8591.
The \l/2 correction factor is Not present.
;
_exptl_crystal_colour            gold
_exptl_crystal_density_diffrn    1.400
_exptl_crystal_description       block
_exptl_crystal_F_000             457.196
_exptl_crystal_size_max          0.25
_exptl_crystal_size_mid          0.14
_exptl_crystal_size_min          0.1
_refine_diff_density_max         0.5757
_refine_diff_density_min         -0.2703
_refine_diff_density_rms         0.0573
_refine_ls_d_res_high            0.7502
_refine_ls_d_res_low             7.8053
_refine_ls_goodness_of_fit_ref   1.1054
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_constraints    29
_refine_ls_number_parameters     149
_refine_ls_number_reflns         2574
_refine_ls_number_restraints     26
_refine_ls_restrained_S_all      1.0995
_refine_ls_R_factor_all          0.0661
_refine_ls_R_factor_gt           0.0466
_refine_ls_shift/su_max          -0.0011
_refine_ls_shift/su_mean         0.0001
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0433P)^2^+0.5550P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1070
_refine_ls_wR_factor_ref         0.1259
_reflns_Friedel_coverage         0.0
_reflns_limit_h_max              5
_reflns_limit_h_min              -7
_reflns_limit_k_max              27
_reflns_limit_k_min              0
_reflns_limit_l_max              11
_reflns_limit_l_min              -5
_reflns_number_gt                1973
_reflns_number_total             2574
_reflns_threshold_expression     I>=2u(I)
_cod_data_source_file            d4nj03239j2.cif
_cod_data_source_block           THIO_CHO_031122_0m
_cod_depositor_comments          'Adding full bibliography for 7063517.cif.'
_cod_database_code               7063517
_olex2_refinement_description
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups
2. Restrained distances
 S002-C00A \\sim S0-C1
 with sigma of 0.02
 S002-C00E \\sim S0-C00f
 with sigma of 0.02
 C003-C00A \\sim C0-C1
 with sigma of 0.02
 C003-C00D \\sim C0-C2
 with sigma of 0.02
 C00A-C00C \\sim C1-C00C
 with sigma of 0.02
 C00D-C00E \\sim C2-C00f
 with sigma of 0.02
 S002-C003 \\sim S0-C0
 with sigma of 0.04
 S002-C00C \\sim S0-C00C
 with sigma of 0.04
 S002-C00D \\sim S0-C2
 with sigma of 0.04
 C003-C00C \\sim C0-C00C
 with sigma of 0.04
 C003-C00E \\sim C0-C00f
 with sigma of 0.04
 C00A-C00D \\sim C1-C2
 with sigma of 0.04
 C00A-C00E \\sim C1-C00f
 with sigma of 0.04
3. Uiso/Uaniso restraints and constraints
Uanis(C003) = Uanis(C0)
Uanis(C00D) = Uanis(C2)
Uanis(C00f) = Uanis(C00E)
Uanis(S0) = Uanis(S002)
4. Others
 Sof(C1)=Sof(C0)=Sof(C2)=Sof(C00f)=Sof(S0)=Sof(H00a)=Sof(H0a)=Sof(H0b)=Sof(H2)=
 Sof(H00f)=Sof(H0)=Sof(H00a)=Sof(H0)=Sof(H0b)=Sof(H2)=Sof(H00f)=Sof(H0)=1-
 FVAR(1)
 Sof(C00A)=Sof(C003)=Sof(C00D)=Sof(C00E)=Sof(S002)=Sof(H003)=Sof(H00C)=
 Sof(H00D)=Sof(H00E)=Sof(H003)=Sof(H00C)=Sof(H00D)=Sof(H00E)=Sof(H003)=FVAR(1)
5.a Aromatic/amide H refined with riding coordinates:
 C007(H007), C008(H008), C009(H009), C00B(H00B), C00C(H00C), C00C(H00a),
 C00D(H00D), C00E(H00E), C2(H2), C00f(H00f)
5.b Aromatic/amide H refined as free rotating group:
 C003(H003), C0(H0)
;
_olex2_submission_special_instructions 'No special instructions were received'