Photosensitizing CNTs by organotin(IV) compounds: generation of reactive oxygen species and degradation of amoxicillin.
Thakur, Sahil; Rohilla, Jyoti; Sharma, Sahil; Singh, Raghubir; Kamboj, Raman; Kaur, Varinder; Dalton transactions (Cambridge, England : 2003) 53 (2024) 18283–18295; doi:10.1039/d4dt02490g

data_7717261
_publ_section_title
;
 Photosensitizing CNTs by organotin(IV) compounds: generation of reactive
 oxygen species and degradation of amoxicillin.
;
_journal_issue                   45
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              18283
_journal_page_last               18295
_journal_paper_doi               10.1039/d4dt02490g
_journal_volume                  53
_journal_year                    2024
_chemical_formula_moiety         'C9 H10 Br N O2'
_chemical_formula_sum            'C9 H10 Br N O2'
_chemical_formula_weight         244.09
_chemical_name_systematic        SB
_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'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     dual
_audit_creation_date             2023-11-16
_audit_creation_method
;
Olex2 1.5
(compiled 2021.11.16 svn.ra9532c28 for OlexSys, GUI svn.r6427)
;
_audit_update_record
;
2024-04-23 deposited with the CCDC.	2024-10-18 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 96.065(3)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   4.5073(2)
_cell_length_b                   11.5418(3)
_cell_length_c                   18.3112(6)
_cell_measurement_reflns_used    6185
_cell_measurement_temperature    298
_cell_measurement_theta_max      25.8800
_cell_measurement_theta_min      3.5200
_cell_volume                     947.26(6)
_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 2018/3 (Sheldrick, 2015)'
_computing_structure_solution    'SHELXT 2014/5 (Sheldrick, 2014)'
_diffrn_ambient_temperature      298
_diffrn_detector                 'Hybrid Pixel Array Detector'
_diffrn_detector_area_resol_mean 10.0000
_diffrn_detector_type            HyPix3000
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.965
_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    -58.00 -32.00   0.50    6.21    --   -9.32 127.00  99.00   52
  2  \w    -64.00 -20.00   0.50    6.21    --   -9.32 144.00 -91.00   88
  3  \w      9.00  34.00   0.50    6.21    --    9.60-127.00  23.00   50
  4  \w     19.00  44.00   0.50    6.21    --    9.60-144.00-145.00   50
  5  \w    -20.00  12.00   0.50    6.21    --   -9.32  19.00 -90.00   64
  6  \w    -36.00  16.00   0.50    6.21    --   -9.32 -77.00-150.00  104
  7  \w     16.00  59.00   0.50    6.21    --   -9.32  19.00 -90.00   86
  8  \w    -40.00  13.00   0.50    6.21    --   -9.32 -77.00  30.00  106
  9  \w    -26.00  15.00   0.50    6.21    --   -9.32 -77.00  90.00   82
 10  \w    -29.00  35.00   0.50    6.21    --    9.60 -77.00 -60.00  128
 11  \w     -2.00  34.00   0.50    6.21    --    9.60 -99.00-150.00   72
 12  \w    -32.00  -2.00   0.50    6.21    --    9.60 119.00 -90.31   60
 13  \w     -9.00  39.00   0.50    6.21    --    9.60 -99.00  30.00   96
 14  \w     20.00  54.00   0.50    6.21    --    9.60-125.00 -60.00   68
 15  \w     -1.00  65.00   0.50    6.21    --    9.60  57.00-180.00  132
 16  \w    -39.00  21.00   0.50    6.21    --    9.60 -19.00 120.00  120
 17  \w     44.00  70.00   0.50    6.21    --    9.60  19.00  60.00   52
 18  \w    -54.00 -17.00   0.50    6.21    --    9.60 -38.00 120.00   74
 19  \w    -50.00  22.00   0.50    6.21    --    9.60 -19.00  30.00  144
;
_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      0.0355086000
_diffrn_orient_matrix_UB_12      0.0530064000
_diffrn_orient_matrix_UB_13      0.0184897000
_diffrn_orient_matrix_UB_21      0.0072924000
_diffrn_orient_matrix_UB_22      -0.0291327000
_diffrn_orient_matrix_UB_23      0.0342575000
_diffrn_orient_matrix_UB_31      0.1540243000
_diffrn_orient_matrix_UB_32      -0.0108529000
_diffrn_orient_matrix_UB_33      -0.0016371000
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0455
_diffrn_reflns_av_unetI/netI     0.0318
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.965
_diffrn_reflns_limit_h_max       5
_diffrn_reflns_limit_h_min       -5
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_l_max       23
_diffrn_reflns_limit_l_min       -22
_diffrn_reflns_number            13911
_diffrn_reflns_point_group_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.965
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         27.073
_diffrn_reflns_theta_min         3.530
_diffrn_source                   'micro-focus sealed X-ray tube'
_diffrn_source_type              'SuperNova (Mo) X-ray Source'
_exptl_absorpt_coefficient_mu    4.305
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.60657
_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            'clear yellowish yellow'
_exptl_crystal_colour_lustre     clear
_exptl_crystal_colour_modifier   yellowish
_exptl_crystal_colour_primary    yellow
_exptl_crystal_density_diffrn    1.712
_exptl_crystal_description       needle
_exptl_crystal_F_000             488
_exptl_crystal_size_max          0.24
_exptl_crystal_size_mid          0.08
_exptl_crystal_size_min          0.06
_refine_diff_density_max         0.646
_refine_diff_density_min         -0.387
_refine_diff_density_rms         0.063
_refine_ls_extinction_coef       0.0286(18)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc^2^\l^3^/sin(2\q)]^-1/4^
_refine_ls_extinction_method     'SHELXL-2018/3 (Sheldrick 2018)'
_refine_ls_goodness_of_fit_ref   1.068
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     120
_refine_ls_number_reflns         2011
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.068
_refine_ls_R_factor_all          0.0628
_refine_ls_R_factor_gt           0.0425
_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/[\s^2^(Fo^2^)+(0.0365P)^2^+0.9772P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0918
_refine_ls_wR_factor_ref         0.0982
_reflns_Friedel_coverage         0.000
_reflns_number_gt                1519
_reflns_number_total             2011
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            d4dt02490g2.cif
_cod_data_source_block           vk-sb1_autored
_cod_depositor_comments
'Adding full bibliography for 7717261--7717264.cif.'
_cod_database_code               7717261
_shelx_shelxl_version_number     2018/3
_chemical_oxdiff_formula         'C H N O Br'
_shelx_estimated_absorpt_t_max   0.782
_shelx_estimated_absorpt_t_min   0.425
_olex2_refinement_description
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups
 At 1.5 times of:
  All O(H) groups
2.a Secondary CH2 refined with riding coordinates:
 C8(H8A,H8B), C9(H9A,H9B)
2.b Aromatic/amide H refined with riding coordinates:
 C7(H7), C6(H6), C2(H2A), C3(H3)
2.c Tetrahedral OH refined with riding coordinates:
 O1(H1)
2.d Idealised tetrahedral OH refined as rotating group:
 O2(H2)
;
_shelx_res_checksum              75971
_shelx_hkl_checksum              21329
_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 1.310
_oxdiff_exptl_absorpt_empirical_full_min 0.862