Water stable fluorescent organotin(iv) compounds: aggregation induced emission enhancement and recognition of lead ions in an aqueous system
Kaur, Kulwinder; Singh, Raghubir; Kaur, Varinder; Capalash, Neena; New Journal of Chemistry 46 (2022) 148–161; doi:10.1039/D1NJ04612H

data_7061081
_publ_section_title
;
 Water stable fluorescent organotin(iv) compounds: aggregation induced
 emission enhancement and recognition of lead ions in an aqueous system
;
_journal_issue                   1
_journal_name_full               'New Journal of Chemistry'
_journal_page_first              148
_journal_page_last               161
_journal_paper_doi               10.1039/D1NJ04612H
_journal_volume                  46
_journal_year                    2022
_chemical_formula_moiety         'C40 H40 O6 Sn'
_chemical_formula_sum            'C40 H40 O6 Sn'
_chemical_formula_weight         735.41
_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             2019-10-22
_audit_creation_method
;
Olex2 1.2
(compiled 2018.05.29 svn.r3508 for OlexSys, GUI svn.r5506)
;
_audit_update_record
;
2020-05-01 deposited with the CCDC.	2021-11-12 downloaded from the CCDC.
;
_cell_angle_alpha                85.696(2)
_cell_angle_beta                 89.597(2)
_cell_angle_gamma                75.392(2)
_cell_formula_units_Z            2
_cell_length_a                   8.2279(2)
_cell_length_b                   12.1695(2)
_cell_length_c                   18.0429(4)
_cell_measurement_reflns_used    18777
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      27.1960
_cell_measurement_theta_min      3.3800
_cell_volume                     1743.16(7)
_computing_cell_refinement       'CrysAlisPro 1.171.39.46 (Rigaku OD, 2018)'
_computing_data_collection       'CrysAlisPro 1.171.39.46 (Rigaku OD, 2018)'
_computing_data_reduction        'CrysAlisPro 1.171.39.46 (Rigaku OD, 2018)'
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'ShelXL (Sheldrick, 2015)'
_computing_structure_solution    'ShelXT (Sheldrick, 2015)'
_diffrn_ambient_temperature      293(2)
_diffrn_detector                 'CCD plate'
_diffrn_detector_type            HyPix3000
_diffrn_measured_fraction_theta_full 0.995
_diffrn_measured_fraction_theta_max 0.929
_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    -59.00 -34.00   0.50    8.00    --   -9.95 131.00  38.00   50
  2  \w    -63.00 -38.00   0.50    8.00    --   -9.95 139.00-146.00   50
  3  \w     37.00  62.00   0.50    8.00    --   10.22-139.00 152.00   50
  4  \w     16.00  62.00   0.50    8.00    --   10.22-131.00 -32.00   92
  5  \w    -16.00  60.00   0.50    8.00    --   -9.95  19.00 -60.00  152
  6  \w    -58.00 -31.00   0.50    8.00    --   -9.95 125.00  90.00   54
  7  \w    -21.00  57.00   0.50    8.00    --   -9.95  19.00-150.00  156
  8  \w    -58.00 -22.00   0.50    8.00    --   -9.95 125.00 150.00   72
  9  \w    -40.00 -13.00   0.50    8.00    --   10.22 -38.00 -60.00   54
 10  \w    -54.00  24.00   0.50    8.00    --   10.22 -38.00  30.00  156
 11  \w    -36.00 -10.00   0.50    8.00    --   10.22 122.00  18.66   52
 12  \w     -8.00  30.00   0.50    8.00    --   10.22 -99.00-120.00   76
 13  \w    -30.00  -4.00   0.50    8.00    --   10.22 125.00 169.19   52
 14  \w      2.00  68.00   0.50    8.00    --   10.22  38.00-180.00  132
 15  \w    -26.00  -1.00   0.50    8.00    --   10.22 120.00  77.59   50
 16  \w     45.00  71.00   0.50    8.00    --   10.22  57.00  60.00   52
 17  \w    -19.00  41.00   0.50    8.00    --   10.22 -99.00 -30.00  120
 18  \w     25.00  50.00   0.50    8.00    --   10.22  38.00  30.00   50
 19  \w    -15.00  35.00   0.50    8.00    --   10.22 -99.00  30.00  100
;
_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      -0.0041741000
_diffrn_orient_matrix_UB_12      -0.0021399000
_diffrn_orient_matrix_UB_13      0.0393434000
_diffrn_orient_matrix_UB_21      0.0884187000
_diffrn_orient_matrix_UB_22      -0.0086312000
_diffrn_orient_matrix_UB_23      0.0021992000
_diffrn_orient_matrix_UB_31      -0.0101104000
_diffrn_orient_matrix_UB_32      0.0597473000
_diffrn_orient_matrix_UB_33      -0.0012914000
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.1112
_diffrn_reflns_av_unetI/netI     0.0784
_diffrn_reflns_Laue_measured_fraction_full 0.995
_diffrn_reflns_Laue_measured_fraction_max 0.929
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_l_max       22
_diffrn_reflns_limit_l_min       -23
_diffrn_reflns_number            24253
_diffrn_reflns_point_group_measured_fraction_full 0.995
_diffrn_reflns_point_group_measured_fraction_max 0.929
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         27.450
_diffrn_reflns_theta_min         3.396
_diffrn_source                   'micro-focus sealed X-ray tube'
_diffrn_source_type              'SuperNova (Mo) X-ray Source'
_exptl_absorpt_coefficient_mu    0.779
_exptl_absorpt_correction_T_max  0.906
_exptl_absorpt_correction_T_min  0.783
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
CrysAlisPro 1.171.39.46 (Rigaku Oxford Diffraction, 2018)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_crystal_colour            yellow
_exptl_crystal_colour_primary    yellow
_exptl_crystal_density_diffrn    1.401
_exptl_crystal_description       block
_exptl_crystal_F_000             756
_exptl_crystal_size_max          0.33
_exptl_crystal_size_mid          0.24
_exptl_crystal_size_min          0.13
_exptl_transmission_factor_max   0.906
_exptl_transmission_factor_min   0.783
_refine_diff_density_max         1.083
_refine_diff_density_min         -1.416
_refine_diff_density_rms         0.123
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.014
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     428
_refine_ls_number_reflns         7414
_refine_ls_number_restraints     15
_refine_ls_restrained_S_all      1.028
_refine_ls_R_factor_all          0.0775
_refine_ls_R_factor_gt           0.0659
_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^)+(0.1204P)^2^] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1742
_refine_ls_wR_factor_ref         0.1874
_reflns_Friedel_coverage         0.000
_reflns_number_gt                5823
_reflns_number_total             7414
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            d1nj04612h2.cif
_cod_data_source_block           var-ksn2
_cod_depositor_comments
'Adding full bibliography for 7061080--7061084.cif.'
_cod_database_code               7061081
_shelx_shelxl_version_number     2018/3
_chemical_oxdiff_formula         'C H O Sn'
_shelx_estimated_absorpt_t_max   0.906
_shelx_estimated_absorpt_t_min   0.783
_reflns_odcompleteness_completeness 99.36
_reflns_odcompleteness_iscentric 1
_reflns_odcompleteness_theta     26.32
_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. Restrained distances
 C34-C33
 1.5 with sigma of 0.02
3. Rigid bond restraints
 C34, C33
 with sigma for 1-2 distances of 0.005 and sigma for 1-3 distances of 0.005
 C38, C37
 with sigma for 1-2 distances of 0.005 and sigma for 1-3 distances of 0.005
4. Uiso/Uaniso restraints and constraints
C34 \\sim C33: within 2A with sigma of 0.003 and sigma for terminal atoms of
0.006
C38 \\sim C37: within 2A with sigma of 0.003 and sigma for terminal atoms of
0.006
5.a Secondary CH2 refined with riding coordinates:
 C33(H33A,H33B), C37(H37A,H37B), C35(H35A,H35B), C39(H39A,H39B), C38(H38A,
 H38B), C34(H34A,H34B)
5.b Aromatic/amide H refined with riding coordinates:
 C6(H6), C7(H7), C4(H4), C20(H20), C5(H5), C23(H23), C22(H22), C21(H21),
 C32(H32), C27(H27), C16(H16), C31(H31), C11(H11), C12(H12), C15(H15), C28(H28)
5.c Idealised Me refined as rotating group:
 C40(H40A,H40B,H40C), C14(H14A,H14B,H14C), C36(H36A,H36B,H36C), C30(H30A,H30B,
 H30C)
;
_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 1.485
_oxdiff_exptl_absorpt_empirical_full_min 0.770