#------------------------------------------------------------------------------
#$Date: 2024-12-06 21:06:43 +0200 (Fri, 06 Dec 2024) $
#$Revision: 296595 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/71/72/7717262.cif $
#------------------------------------------------------------------------------
#
# This file is available in the Crystallography Open Database (COD),
# http://www.crystallography.net/
#
# All data on this site have been placed in the public domain by the
# contributors.
#
data_7717262
loop_
_publ_author_name
'Thakur, Sahil'
'Rohilla, Jyoti'
'Sharma, Sahil'
'Singh, Raghubir'
'Kamboj, Raman'
'Kaur, Varinder'
_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  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω    -26.00  16.00   0.50    3.71    --   -9.79  94.00  17.00   84
  2  ω    -20.00   6.00   0.50    3.71    --   -9.79 -94.00 -92.00   52
  3  ω    -25.00  33.00   0.50    3.71    --   10.07 -94.00 -92.00  116
  4  ω    -16.00  25.00   0.50    3.71    --   10.07  94.00  17.00   82
  5  ω    -38.00   4.00   0.50    3.71    --   -9.79 -77.00  90.00   84
  6  ω     28.00  61.00   0.50    3.71    --   -9.79  19.00  60.00   66
  7  ω    -21.00   8.00   0.50    3.71    --   -9.79  19.00  60.00   58
  8  ω    -58.00 -23.00   0.50    3.71    --   -9.79 125.00 150.00   70
  9  ω    -14.00  52.00   0.50    3.71    --   -9.79  57.00  90.00  132
 10  ω    -19.00   6.00   0.50    3.71    --   10.07 -99.00   0.00   50
 11  ω    -36.00   6.00   0.50    3.71    --   10.07 -38.00-180.00   84
 12  ω     -6.00  19.00   0.50    3.71    --   10.07  77.00 120.00   50
 13  ω    -36.00  -7.00   0.50    3.71    --   10.07 123.00 157.76   58
 14  ω     50.00  75.00   0.50    3.71    --   10.07  77.00 120.00   50
 15  ω     -1.00  69.00   0.50    3.71    --   10.07  38.00   0.00  140
 16  ω    -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       'ω 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/[σ²(Fo²)+(0.0455P)²] where P=(Fo²+2Fc²)/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 > 2σ(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_space_group_comment
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;
_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)
;
_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
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, -y, -z'
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Sn1 Sn 0.46045(4) 0.90081(3) 0.19204(3) 0.02150(11) Uani 1 1 d . . . . .
Br1 Br -0.07668(6) 0.39735(5) 0.83607(4) 0.03522(14) Uani 1 1 d . . . . .
O1 O 0.4175(4) 0.8109(3) 0.4333(3) 0.0277(7) Uani 1 1 d . . . . .
O2 O 0.5468(4) 0.8704(3) -0.0164(3) 0.0247(6) Uani 1 1 d . . . . .
N1 N 0.4907(4) 0.6623(3) 0.2254(3) 0.0232(8) Uani 1 1 d . . . . .
O3 O 0.6190(5) 0.7814(4) 0.6051(4) 0.0556(10) Uani 1 1 d . . . . .
H3A H 0.564437 0.805100 0.546382 0.083 Uiso 1 1 calc R U . . .
C7 C 0.4020(5) 0.5750(4) 0.3358(4) 0.0233(9) Uani 1 1 d . . . . .
H7 H 0.405709 0.485582 0.324513 0.028 Uiso 1 1 calc R U . . .
C6 C 0.2979(5) 0.6038(4) 0.4748(4) 0.0226(9) Uani 1 1 d . . . . .
C9 C 0.5324(6) 0.7384(4) -0.0288(4) 0.0287(10) Uani 1 1 d . . . . .
H9 H 0.495007 0.727365 -0.098465 0.034 Uiso 1 1 calc R U . . .
C4 C 0.0828(5) 0.5263(4) 0.7072(4) 0.0249(9) Uani 1 1 d . . . . .
C5 C 0.1830(5) 0.5069(4) 0.5719(4) 0.0240(9) Uani 1 1 d . . . . .
H5 H 0.175465 0.430040 0.544112 0.029 Uiso 1 1 calc R U . . .
C3 C 0.0958(5) 0.6370(4) 0.7534(4) 0.0248(9) Uani 1 1 d . . . . .
H3 H 0.028363 0.647597 0.846178 0.030 Uiso 1 1 calc R U . . .
C8 C 0.5880(6) 0.6175(4) 0.0905(4) 0.0269(10) Uani 1 1 d . . . . .
H8A H 0.557293 0.528432 0.096705 0.032 Uiso 1 1 calc R U . . .
H8B H 0.717107 0.601390 0.071527 0.032 Uiso 1 1 calc R U . . .
C1 C 0.3103(5) 0.7196(4) 0.5187(4) 0.0223(9) Uani 1 1 d . . . . .
C11 C 0.1772(5) 0.9551(5) 0.2402(4) 0.0314(10) Uani 1 1 d . . . . .
H11A H 0.134745 0.878660 0.233233 0.047 Uiso 1 1 calc R U . . .
H11B H 0.145467 1.043161 0.172756 0.047 Uiso 1 1 calc R U . . .
H11C H 0.122747 0.968089 0.336600 0.047 Uiso 1 1 calc R U . . .
C10 C 0.6956(6) 0.9429(5) 0.1957(5) 0.0324(10) Uani 1 1 d . . . . .
H10A H 0.663908 1.019240 0.242701 0.049 Uiso 1 1 calc R U . . .
H10B H 0.772918 0.971494 0.098435 0.049 Uiso 1 1 calc R U . . .
H10C H 0.757285 0.857113 0.247621 0.049 Uiso 1 1 calc R U . . .
C2 C 0.2085(6) 0.7302(4) 0.6617(4) 0.0260(9) Uani 1 1 d . . . . .
H2 H 0.218691 0.802714 0.694122 0.031 Uiso 1 1 calc R U . . .
C12 C 0.7751(8) 0.8361(5) 0.5423(6) 0.0520(14) Uani 1 1 d . . . . .
H12A H 0.847268 0.801439 0.457644 0.078 Uiso 1 1 calc R U . . .
H12B H 0.841411 0.805173 0.609791 0.078 Uiso 1 1 calc R U . . .
H12C H 0.745790 0.939829 0.515432 0.078 Uiso 1 1 calc R U . . .
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Br Br -0.2901 2.4595 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Sn Sn -0.6537 1.4246 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
O1 Sn1 O2 139.41(9) . 2_675 ?
O2 Sn1 O1 150.64(10) . . ?
O2 Sn1 O2 69.60(11) . 2_675 ?
O2 Sn1 N1 75.05(10) . . ?
O2 Sn1 C11 102.50(14) . . ?
O2 Sn1 C10 100.65(14) . . ?
N1 Sn1 O1 76.48(10) . . ?
N1 Sn1 O2 143.99(10) . 2_675 ?
C11 Sn1 O1 88.12(13) . . ?
C11 Sn1 O2 83.78(13) . 2_675 ?
C11 Sn1 N1 97.53(15) . . ?
C10 Sn1 O1 82.15(14) . . ?
C10 Sn1 O2 84.22(13) . 2_675 ?
C10 Sn1 N1 109.31(15) . . ?
C10 Sn1 C11 148.23(18) . . ?
C1 O1 Sn1 124.2(2) . . ?
Sn1 O2 Sn1 110.40(11) . 2_675 ?
C9 O2 Sn1 117.3(2) . . ?
C9 O2 Sn1 127.3(2) . 2_675 ?
C7 N1 Sn1 127.0(3) . . ?
C7 N1 C8 119.1(3) . . ?
C8 N1 Sn1 111.9(2) . . ?
C12 O3 H3A 109.5 . . ?
N1 C7 H7 117.1 . . ?
N1 C7 C6 125.8(4) . . ?
C6 C7 H7 117.1 . . ?
C5 C6 C7 116.8(4) . . ?
C5 C6 C1 119.7(4) . . ?
C1 C6 C7 123.5(4) . . ?
O2 C9 H9 125.7 . . ?
O2 C9 C8 108.5(3) . . ?
C8 C9 H9 125.7 . . ?
C5 C4 Br1 119.5(3) . . ?
C5 C4 C3 121.4(4) . . ?
C3 C4 Br1 119.1(3) . . ?
C6 C5 H5 120.1 . . ?
C4 C5 C6 119.8(4) . . ?
C4 C5 H5 120.1 . . ?
C4 C3 H3 120.3 . . ?
C2 C3 C4 119.5(4) . . ?
C2 C3 H3 120.3 . . ?
N1 C8 C9 107.0(3) . . ?
N1 C8 H8A 110.3 . . ?
N1 C8 H8B 110.3 . . ?
C9 C8 H8A 110.3 . . ?
C9 C8 H8B 110.3 . . ?
H8A C8 H8B 108.6 . . ?
O1 C1 C6 121.9(3) . . ?
O1 C1 C2 120.4(4) . . ?
C2 C1 C6 117.6(4) . . ?
Sn1 C11 H11A 109.5 . . ?
Sn1 C11 H11B 109.5 . . ?
Sn1 C11 H11C 109.5 . . ?
H11A C11 H11B 109.5 . . ?
H11A C11 H11C 109.5 . . ?
H11B C11 H11C 109.5 . . ?
Sn1 C10 H10A 109.5 . . ?
Sn1 C10 H10B 109.5 . . ?
Sn1 C10 H10C 109.5 . . ?
H10A C10 H10B 109.5 . . ?
H10A C10 H10C 109.5 . . ?
H10B C10 H10C 109.5 . . ?
C3 C2 C1 121.9(4) . . ?
C3 C2 H2 119.0 . . ?
C1 C2 H2 119.0 . . ?
O3 C12 H12A 109.5 . . ?
O3 C12 H12B 109.5 . . ?
O3 C12 H12C 109.5 . . ?
H12A C12 H12B 109.5 . . ?
H12A C12 H12C 109.5 . . ?
H12B C12 H12C 109.5 . . ?
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Sn1 O1 2.273(3) . ?
Sn1 O2 2.399(2) 2_675 ?
Sn1 O2 2.094(2) . ?
Sn1 N1 2.244(3) . ?
Sn1 C11 2.113(4) . ?
Sn1 C10 2.101(4) . ?
Br1 C4 1.911(4) . ?
O1 C1 1.313(4) . ?
O2 C9 1.410(5) . ?
N1 C7 1.289(5) . ?
N1 C8 1.462(5) . ?
O3 H3A 0.8200 . ?
O3 C12 1.375(6) . ?
C7 H7 0.9300 . ?
C7 C6 1.439(5) . ?
C6 C5 1.412(5) . ?
C6 C1 1.418(6) . ?
C9 H9 0.9300 . ?
C9 C8 1.515(5) . ?
C4 C5 1.371(5) . ?
C4 C3 1.388(6) . ?
C5 H5 0.9300 . ?
C3 H3 0.9300 . ?
C3 C2 1.365(5) . ?
C8 H8A 0.9700 . ?
C8 H8B 0.9700 . ?
C1 C2 1.415(5) . ?
C11 H11A 0.9600 . ?
C11 H11B 0.9600 . ?
C11 H11C 0.9600 . ?
C10 H10A 0.9600 . ?
C10 H10B 0.9600 . ?
C10 H10C 0.9600 . ?
C2 H2 0.9300 . ?
C12 H12A 0.9600 . ?
C12 H12B 0.9600 . ?
C12 H12C 0.9600 . ?
loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
Sn1 O1 C1 C6 40.0(5) . . . . ?
Sn1 O1 C1 C2 -143.0(3) . . . . ?
Sn1 O2 C9 C8 -40.9(4) . . . . ?
Sn1 O2 C9 C8 166.7(2) 2_675 . . . ?
Sn1 N1 C7 C6 -16.3(6) . . . . ?
Sn1 N1 C8 C9 -36.1(4) . . . . ?
Br1 C4 C5 C6 178.5(3) . . . . ?
Br1 C4 C3 C2 -179.6(3) . . . . ?
O1 C1 C2 C3 -179.9(4) . . . . ?
O2 C9 C8 N1 48.8(4) . . . . ?
N1 C7 C6 C5 168.0(4) . . . . ?
N1 C7 C6 C1 -14.2(6) . . . . ?
C7 N1 C8 C9 129.1(4) . . . . ?
C7 C6 C5 C4 178.7(3) . . . . ?
C7 C6 C1 O1 1.0(6) . . . . ?
C7 C6 C1 C2 -176.1(3) . . . . ?
C6 C1 C2 C3 -2.8(6) . . . . ?
C4 C3 C2 C1 1.5(6) . . . . ?
C5 C6 C1 O1 178.7(3) . . . . ?
C5 C6 C1 C2 1.6(5) . . . . ?
C5 C4 C3 C2 1.1(6) . . . . ?
C3 C4 C5 C6 -2.2(6) . . . . ?
C8 N1 C7 C6 -179.1(3) . . . . ?
C1 C6 C5 C4 0.8(6) . . . . ?
