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_7717263
_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         'C17 H16 Br2 N2 O3'
_chemical_formula_sum            'C17 H16 Br2 N2 O3'
_chemical_formula_weight         456.14
_chemical_name_systematic        SAL-DP
_space_group_crystal_system      orthorhombic
_space_group_IT_number           29
_space_group_name_Hall           'P 2c -2ac'
_space_group_name_H-M_alt        'P c a 21'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     dual
_audit_creation_date             2024-04-21
_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                 90
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   8.4537(6)
_cell_length_b                   6.1367(3)
_cell_length_c                   33.002(2)
_cell_measurement_reflns_used    4353
_cell_measurement_temperature    298
_cell_measurement_theta_max      20.7720
_cell_measurement_theta_min      3.5290
_cell_volume                     1712.07(18)
_computing_cell_refinement       'CrysAlisPro 1.171.39.33c (Rigaku OD, 2017)'
_computing_data_collection       'CrysAlisPro 1.171.39.33c (Rigaku OD, 2017)'
_computing_data_reduction        'CrysAlisPro 1.171.39.33c (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_temperature      298
_diffrn_detector                 'CCD plate'
_diffrn_detector_type            HyPix3000
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.999
_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    -54.00 -29.00   0.50   10.21    --   -9.95 124.00 113.00   50
  2  \w    -71.00 -43.00   0.50   10.21    --   -9.95 148.00 -82.00   56
  3  \w     20.00  46.00   0.50   10.21    --   10.22-148.00-130.00   52
  4  \w      6.00  31.00   0.50   10.21    --   10.22-124.00  34.00   50
  5  \w    -12.00  60.00   0.50   10.21    --   -9.95  19.00   0.00  144
  6  \w    -58.00 -33.00   0.50   10.21    --   -9.95 125.00 150.00   50
  7  \w    -19.00  60.00   0.50   10.21    --   -9.95  19.00 -90.00  158
  8  \w    -57.00  -6.00   0.50   10.21    --   -9.95 125.00-150.00  102
  9  \w    -34.00  -9.00   0.50   10.21    --   10.22 129.00 101.46   50
 10  \w    -38.00  24.00   0.50   10.21    --   10.22 -38.00   0.00  124
 11  \w    -35.00   1.00   0.50   10.21    --   10.22 121.00 -92.24   72
 12  \w    -54.00  16.50   0.50   10.21    --   10.22 -38.00  90.00  141
;
_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      0.0495540000
_diffrn_orient_matrix_UB_12      0.0722049000
_diffrn_orient_matrix_UB_13      0.0058857000
_diffrn_orient_matrix_UB_21      -0.0036291000
_diffrn_orient_matrix_UB_22      -0.0241981000
_diffrn_orient_matrix_UB_23      0.0205823000
_diffrn_orient_matrix_UB_31      0.1043364000
_diffrn_orient_matrix_UB_32      -0.0352346000
_diffrn_orient_matrix_UB_33      -0.0020537000
_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  0.0624
_diffrn_reflns_av_unetI/netI     0.0670
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.999
_diffrn_reflns_limit_h_max       9
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_k_max       7
_diffrn_reflns_limit_k_min       -7
_diffrn_reflns_limit_l_max       39
_diffrn_reflns_limit_l_min       -39
_diffrn_reflns_number            13973
_diffrn_reflns_point_group_measured_fraction_full 0.991
_diffrn_reflns_point_group_measured_fraction_max 0.990
_diffrn_reflns_theta_full        25.051
_diffrn_reflns_theta_max         25.051
_diffrn_reflns_theta_min         3.320
_diffrn_source                   'micro-focus sealed X-ray tube'
_diffrn_source_type              'SuperNova (Mo) X-ray Source'
_exptl_absorpt_coefficient_mu    4.753
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.38471
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
CrysAlisPro 1.171.39.33c (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    1.770
_exptl_crystal_description       needle
_exptl_crystal_F_000             904
_exptl_crystal_size_max          0.14
_exptl_crystal_size_mid          0.08
_exptl_crystal_size_min          0.04
_refine_diff_density_max         0.285
_refine_diff_density_min         -0.285
_refine_diff_density_rms         0.072
_refine_ls_abs_structure_details
;
 Flack x determined using 764 quotients [(I+)-(I-)]/[(I+)+(I-)]
 (Parsons, Flack and Wagner, Acta Cryst. B69 (2013) 249-259).
;
_refine_ls_abs_structure_Flack   0.479(9)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.015
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     219
_refine_ls_number_reflns         3007
_refine_ls_number_restraints     1
_refine_ls_restrained_S_all      1.015
_refine_ls_R_factor_all          0.0873
_refine_ls_R_factor_gt           0.0507
_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^)+(0.0480P)^2^+2.1017P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1017
_refine_ls_wR_factor_ref         0.1134
_reflns_Friedel_coverage         0.944
_reflns_Friedel_fraction_full    0.982
_reflns_Friedel_fraction_max     0.981
_reflns_number_gt                2087
_reflns_number_total             3007
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            d4dt02490g2.cif
_cod_data_source_block           vk-sal-dp
_cod_depositor_comments
'Adding full bibliography for 7717261--7717264.cif.'
_cod_original_cell_volume        1712.09(18)
_cod_database_code               7717263
_shelx_shelxl_version_number     2018/3
_chemical_oxdiff_formula         'C H N O Br'
_shelx_estimated_absorpt_t_max   0.833
_shelx_estimated_absorpt_t_min   0.556
_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 Ternary CH refined with riding coordinates:
 C1(H1A)
2.b Secondary CH2 refined with riding coordinates:
 C2(H2A,H2B), C10(H10A,H10B)
2.c Aromatic/amide H refined with riding coordinates:
 C3(H3A), C17(H17), C7(H7), C15(H15), C9(H9), C6(H6), C11(H11), C14(H14)
2.d Tetrahedral OH refined with riding coordinates:
 O1(H1)
2.e Idealised tetrahedral OH refined as rotating group:
 O2(H2), O3(H3)
;
_shelx_res_checksum              36027
_shelx_hkl_checksum              83057
_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 2.122
_oxdiff_exptl_absorpt_empirical_full_min 0.647