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_7717262
_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         'C22 H26 Br2 N2 O4 Sn2, 2(C H4 O)'
_chemical_formula_sum            'C24 H34 Br2 N2 O6 Sn2'
_chemical_formula_weight         843.73
_chemical_name_systematic        SB-SnMe
_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             2024-04-23
_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                70.458(3)
_cell_angle_beta                 67.582(4)
_cell_angle_gamma                72.878(3)
_cell_formula_units_Z            1
_cell_length_a                   8.1743(3)
_cell_length_b                   9.9957(3)
_cell_length_c                   10.3362(4)
_cell_measurement_reflns_used    6421
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      27.1850
_cell_measurement_theta_min      3.4640
_cell_volume                     722.13(5)
_computing_cell_refinement       'CrysAlisPro 1.171.39.31d (Rigaku OD, 2017)'
_computing_data_collection       'CrysAlisPro 1.171.39.31d (Rigaku OD, 2017)'
_computing_data_reduction        'CrysAlisPro 1.171.39.31d (Rigaku OD, 2017)'
_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 2018/2 (Sheldrick, 2018)'
_diffrn_ambient_environment      N~2~
_diffrn_ambient_temperature      293(2)
_diffrn_detector                 'CCD plate'
_diffrn_detector_type            HyPix3000
_diffrn_measured_fraction_theta_full 0.997
_diffrn_measured_fraction_theta_max 0.928
_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    -26.00  16.00   0.50    3.71    --   -9.79  94.00  17.00   84
  2  \w    -20.00   6.00   0.50    3.71    --   -9.79 -94.00 -92.00   52
  3  \w    -25.00  33.00   0.50    3.71    --   10.07 -94.00 -92.00  116
  4  \w    -16.00  25.00   0.50    3.71    --   10.07  94.00  17.00   82
  5  \w    -38.00   4.00   0.50    3.71    --   -9.79 -77.00  90.00   84
  6  \w     28.00  61.00   0.50    3.71    --   -9.79  19.00  60.00   66
  7  \w    -21.00   8.00   0.50    3.71    --   -9.79  19.00  60.00   58
  8  \w    -58.00 -23.00   0.50    3.71    --   -9.79 125.00 150.00   70
  9  \w    -14.00  52.00   0.50    3.71    --   -9.79  57.00  90.00  132
 10  \w    -19.00   6.00   0.50    3.71    --   10.07 -99.00   0.00   50
 11  \w    -36.00   6.00   0.50    3.71    --   10.07 -38.00-180.00   84
 12  \w     -6.00  19.00   0.50    3.71    --   10.07  77.00 120.00   50
 13  \w    -36.00  -7.00   0.50    3.71    --   10.07 123.00 157.76   58
 14  \w     50.00  75.00   0.50    3.71    --   10.07  77.00 120.00   50
 15  \w     -1.00  69.00   0.50    3.71    --   10.07  38.00   0.00  140
 16  \w    -41.00  21.00   0.50    3.71    --   10.07 -38.00 120.00  124
;
_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      -0.0628507000
_diffrn_orient_matrix_UB_12      0.0563916000
_diffrn_orient_matrix_UB_13      0.0300590000
_diffrn_orient_matrix_UB_21      -0.0665019000
_diffrn_orient_matrix_UB_22      -0.0438614000
_diffrn_orient_matrix_UB_23      0.0324461000
_diffrn_orient_matrix_UB_31      0.0278147000
_diffrn_orient_matrix_UB_32      -0.0279602000
_diffrn_orient_matrix_UB_33      0.0626620000
_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  0.0323
_diffrn_reflns_av_unetI/netI     0.0447
_diffrn_reflns_Laue_measured_fraction_full 0.997
_diffrn_reflns_Laue_measured_fraction_max 0.928
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_l_max       11
_diffrn_reflns_limit_l_min       -13
_diffrn_reflns_number            8754
_diffrn_reflns_point_group_measured_fraction_full 0.997
_diffrn_reflns_point_group_measured_fraction_max 0.928
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         27.383
_diffrn_reflns_theta_min         3.175
_diffrn_source                   'micro-focus sealed X-ray tube'
_diffrn_source_type              'SuperNova (Mo) X-ray Source'
_exptl_absorpt_coefficient_mu    4.535
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.84870
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
CrysAlisPro 1.171.39.31d (Rigaku Oxford Diffraction, 2017)
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    1.940
_exptl_crystal_description       needle
_exptl_crystal_F_000             410
_exptl_crystal_size_max          0.12
_exptl_crystal_size_mid          0.08
_exptl_crystal_size_min          0.04
_refine_diff_density_max         0.806
_refine_diff_density_min         -0.743
_refine_diff_density_rms         0.133
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.054
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     167
_refine_ls_number_reflns         3037
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.054
_refine_ls_R_factor_all          0.0413
_refine_ls_R_factor_gt           0.0334
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0455P)^2^] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0822
_refine_ls_wR_factor_ref         0.0851
_reflns_Friedel_coverage         0.000
_reflns_number_gt                2595
_reflns_number_total             3037
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            d4dt02490g2.cif
_cod_data_source_block           vk-rsbsn
_cod_depositor_comments
'Adding full bibliography for 7717261--7717264.cif.'
_cod_database_code               7717262
_shelx_shelxl_version_number     2018/3
_chemical_oxdiff_formula         'C H N O Br Sn'
_shelx_estimated_absorpt_t_max   0.839
_shelx_estimated_absorpt_t_min   0.612
_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 C(H,H,H) groups, All O(H) groups
2.a Secondary CH2 refined with riding coordinates:
 C8(H8A,H8B)
2.b Aromatic/amide H refined with riding coordinates:
 C7(H7), C9(H9), C5(H5), C3(H3), C2(H2)
2.c Idealised Me refined as rotating group:
 C11(H11A,H11B,H11C), C10(H10A,H10B,H10C), C12(H12A,H12B,H12C)
2.d Idealised tetrahedral OH refined as rotating group:
 O3(H3A)
;
_shelx_res_checksum              56099
_shelx_hkl_checksum              62050
_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 1.280
_oxdiff_exptl_absorpt_empirical_full_min 0.732