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_7717264
_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         'C28 H29 Br3 N2 O5 Sn2'
_chemical_formula_sum            'C28 H29 Br3 N2 O5 Sn2'
_chemical_formula_weight         950.64
_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             2024-06-01
_audit_creation_method
;
Olex2 1.5
(compiled 2021.11.16 svn.ra9532c28 for OlexSys, GUI svn.r6427)
;
_audit_update_record
;
2024-06-06 deposited with the CCDC.	2024-10-18 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 97.455(7)
_cell_angle_gamma                90
_cell_formula_units_Z            12
_cell_length_a                   19.1383(15)
_cell_length_b                   20.8486(12)
_cell_length_c                   28.771(2)
_cell_measurement_reflns_used    9157
_cell_measurement_temperature    236(100)
_cell_measurement_theta_max      27.2860
_cell_measurement_theta_min      3.1890
_cell_volume                     11382.8(14)
_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      236(100)
_diffrn_detector                 'CCD plate'
_diffrn_detector_type            HyPix3000
_diffrn_measured_fraction_theta_full 0.955
_diffrn_measured_fraction_theta_max 0.809
_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     -6.00  19.00   0.50   10.00    --   -9.79  34.00 114.00   50
  2  \w    -38.00 -13.00   0.50   10.00    --   -9.79 -34.00 -43.00   50
  3  \w     30.00  56.00   0.50   10.00    --   10.07  34.00 114.00   52
  4  \w    -42.00 -17.00   0.50   10.00    --   10.07 -34.00 -43.00   50
  5  \w    -70.00 -45.00   0.50   10.00    --   -9.79 -38.00-180.00   50
  6  \w    -22.00  54.00   0.50   10.00    --   -9.79  38.00 150.00  152
  7  \w    -44.00 -18.00   0.50   10.00    --   -9.79 -38.00-180.00   52
  8  \w    -28.00  54.00   0.50   10.00    --   -9.79  57.00  30.00  164
  9  \w    -58.00  -3.00   0.50   10.00    --   -9.79 125.00-180.00  110
 10  \w      0.00  25.00   0.50   10.00    --   -9.79  38.00-120.00   50
 11  \w     13.00  58.00   0.50   10.00    --   10.07-125.00-180.00   90
 12  \w    -39.00 -14.00   0.50   10.00    --   10.07 126.00 -62.73   50
 13  \w     11.00  57.00   0.50   10.00    --   10.07-125.00   0.00   92
 14  \w    -25.00   0.00   0.50   10.00    --   10.07 113.00  27.53   50
;
_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      -0.0145518000
_diffrn_orient_matrix_UB_12      -0.0290568000
_diffrn_orient_matrix_UB_13      -0.0098031000
_diffrn_orient_matrix_UB_21      0.0341908000
_diffrn_orient_matrix_UB_22      -0.0104750000
_diffrn_orient_matrix_UB_23      -0.0035445000
_diffrn_orient_matrix_UB_31      0.0043606000
_diffrn_orient_matrix_UB_32      -0.0142153000
_diffrn_orient_matrix_UB_33      0.0225598000
_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  0.3771
_diffrn_reflns_av_unetI/netI     0.3948
_diffrn_reflns_Laue_measured_fraction_full 0.955
_diffrn_reflns_Laue_measured_fraction_max 0.809
_diffrn_reflns_limit_h_max       24
_diffrn_reflns_limit_h_min       -22
_diffrn_reflns_limit_k_max       25
_diffrn_reflns_limit_k_min       -25
_diffrn_reflns_limit_l_max       36
_diffrn_reflns_limit_l_min       -37
_diffrn_reflns_number            110264
_diffrn_reflns_point_group_measured_fraction_full 0.955
_diffrn_reflns_point_group_measured_fraction_max 0.809
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         28.471
_diffrn_reflns_theta_min         3.110
_diffrn_source                   'micro-focus sealed X-ray tube'
_diffrn_source_type              'SuperNova (Mo) X-ray Source'
_exptl_absorpt_coefficient_mu    4.508
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.21622
_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 orange'
_exptl_crystal_colour_lustre     clear
_exptl_crystal_colour_modifier   yellowish
_exptl_crystal_colour_primary    orange
_exptl_crystal_density_diffrn    1.664
_exptl_crystal_description       block
_exptl_crystal_F_000             5472
_exptl_crystal_size_max          0.08
_exptl_crystal_size_mid          0.06
_exptl_crystal_size_min          0.04
_refine_diff_density_max         1.378
_refine_diff_density_min         -1.848
_refine_diff_density_rms         0.204
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.910
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     1081
_refine_ls_number_reflns         23251
_refine_ls_number_restraints     357
_refine_ls_restrained_S_all      0.904
_refine_ls_R_factor_all          0.2813
_refine_ls_R_factor_gt           0.1000
_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^)+(0.1062P)^2^] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2234
_refine_ls_wR_factor_ref         0.3092
_reflns_Friedel_coverage         0.000
_reflns_number_gt                6753
_reflns_number_total             23251
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            d4dt02490g2.cif
_cod_data_source_block           vk-salsn1
_cod_depositor_comments
'Adding full bibliography for 7717261--7717264.cif.'
_cod_original_cell_volume        11382.7(14)
_cod_database_code               7717264
_shelx_shelxl_version_number     2018/3
_chemical_oxdiff_formula         'C H N O Br Sn'
_shelx_estimated_absorpt_t_max   0.840
_shelx_estimated_absorpt_t_min   0.714
_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
2. Rigid bond restraints
 N00V, N00X
 with sigma for 1-2 distances of 0.002 and sigma for 1-3 distances of 0.002
 C6, C5, C4, C3, C2, C1
 with sigma for 1-2 distances of 0.001 and sigma for 1-3 distances of 0.001
 C20, C19, C18, C23, C22, C21
 with sigma for 1-2 distances of 0.001 and sigma for 1-3 distances of 0.001
 C11, C12, C17, C16, C15, C14, C13
 with sigma for 1-2 distances of 0.001 and sigma for 1-3 distances of 0.001
 C29, C32, C33, C34, C30, C31
 with sigma for 1-2 distances of 0.002 and sigma for 1-3 distances of 0.002
 C43, C44, C45, C40, C41, C42
 with sigma for 1-2 distances of 0.001 and sigma for 1-3 distances of 0.001
 C025, C01S, C02V, C00Z, C021, C02Z
 with sigma for 1-2 distances of 0.002 and sigma for 1-3 distances of 0.002
 N4, N3, N2, N1, N00V, N00X
 with sigma for 1-2 distances of 0.0005 and sigma for 1-3 distances of 0.0005
 C02I, C015, C02C, C01B, C034, C02A
 with sigma for 1-2 distances of 0.002 and sigma for 1-3 distances of 0.002
3. Uiso/Uaniso restraints and constraints
N00V \\sim N00X: within 2A with sigma of 0.005 and sigma for terminal atoms of
0.01 within 2A
C6 \\sim C5 \\sim C4 \\sim C3 \\sim C2 \\sim C1: within 2A with sigma of 0.003
and sigma for terminal atoms of 0.006 within 2A
C20 \\sim C19 \\sim C18 \\sim C23 \\sim C22 \\sim C21: within 2A with sigma of
0.003 and sigma for terminal atoms of 0.006 within 2A
C11 \\sim C12 \\sim C17 \\sim C16 \\sim C15 \\sim C14 \\sim C13: within 2A with
sigma of 0.003 and sigma for terminal atoms of 0.006 within 2A
C32 \\sim C33 \\sim C34 \\sim C29 \\sim C30 \\sim C31: within 2A with sigma of
0.004 and sigma for terminal atoms of 0.008 within 2A
C43 \\sim C44 \\sim C45 \\sim C40 \\sim C41 \\sim C42: within 2A with sigma of
0.003 and sigma for terminal atoms of 0.006 within 2A
C025 \\sim C02Z \\sim C021 \\sim C00Z \\sim C02V \\sim C01S: within 2A with
sigma of 0.004 and sigma for terminal atoms of 0.008 within 2A
N4 \\sim N3 \\sim N2 \\sim N1 \\sim N00V \\sim N00X: within 2A with sigma of
0.001 and sigma for terminal atoms of 0.002 within 2A
C02I \\sim C015 \\sim C02C \\sim C01B \\sim C034 \\sim C02A: within 2A with
sigma of 0.004 and sigma for terminal atoms of 0.008 within 2A
Uanis(N00X) \\sim Ueq, Uanis(N1) \\sim Ueq: with sigma of 0.005 and sigma for
terminal atoms of 0.01
4.a Ternary CH refined with riding coordinates:
 C014(H014), C37(H37), C9(H9)
4.b Secondary CH2 refined with riding coordinates:
 C36(H36A,H36B), C01X(H01L,H01M), C38(H38A,H38B), C02R(H02F,H02G), C10(H10A,
 H10B), C8(H8A,H8B)
4.c Aromatic/amide H refined with riding coordinates:
 C00Z(H00Z), C35(H35), C01B(H01D), C01D(H01H), C41(H41), C43(H43), C52(H52),
 C01Q(H01Q), C30(H30), C33(H33), C48(H48), C24(H24), C47(H47), C026(H026),
 C39(H39), C5(H5), C3(H3), C2(H2), C02A(H02A), C02C(H02E), C13(H13), C02H(H02H),
  C44(H44), C02O(H02O), C31(H31), C02V(H02V), C50(H50), C11(H11), C02Z(H02Z),
 C7(H7), C035(H035), C20(H20), C19(H19), C22(H22), C16(H16), C15(H15)
4.d Fitted hexagon refined as free rotating group:
 C6(C5,C4,C3,C2,C1)
4.e Idealised Me refined as rotating group:
 C53(H53A,H53B,H53C), C017(H01A,H01B,H01C), C01C(H01E,H01F,H01G), C28(H28A,
 H28B,H28C), C01K(H01I,H01J,H01K), C54(H54A,H54B,H54C), C56(H56A,H56B,H56C),
 C55(H55A,H55B,H55C), C26(H26A,H26B,H26C), C02B(H02B,H02C,H02D), C25(H25A,H25B,
 H25C), C27(H27A,H27B,H27C)
;
_smtbx_masks_void_probe_radius   1.2
_smtbx_masks_void_truncation_radius 1.2
_shelx_res_checksum              57664
_shelx_hkl_checksum              67266
_shelx_fab_checksum              88309
_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 2.494
_oxdiff_exptl_absorpt_empirical_full_min 0.547