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_7061080
_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         'C38 H35 O6 Sn'
_chemical_formula_sum            'C38 H35 O6 Sn'
_chemical_formula_weight         706.35
_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             2019-10-26
_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                67.247(5)
_cell_angle_beta                 78.484(5)
_cell_angle_gamma                85.626(4)
_cell_formula_units_Z            2
_cell_length_a                   11.8150(6)
_cell_length_b                   11.9686(6)
_cell_length_c                   12.7177(7)
_cell_measurement_reflns_used    14469
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      27.1270
_cell_measurement_theta_min      3.2980
_cell_volume                     1625.06(16)
_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 0.996
_diffrn_measured_fraction_theta_max 0.933
_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    -66.00 -31.00   0.50   15.00    --   -9.95 139.00 -65.00   70
  2  \w    -59.00 -34.00   0.50   15.00    --   -9.95 131.00 120.00   50
  3  \w     11.00  36.00   0.50   15.00    --   10.22-131.00  49.00   50
  4  \w     11.00  64.00   0.50   15.00    --   10.22-139.00-125.00  106
  5  \w     22.00  55.00   0.50   15.00    --   -9.95  77.00 -60.00   66
  6  \w    -29.00  -3.00   0.50   15.00    --   -9.95  77.00 -60.00   52
  7  \w    -16.00  46.00   0.50   15.00    --   -9.95  38.00-120.00  124
  8  \w     23.00  57.00   0.50   15.00    --   10.22-125.00 150.00   68
  9  \w    -35.00  -3.00   0.50   15.00    --   10.22 124.00-169.68   64
 10  \w     -2.00  73.00   0.50   15.00    --   10.22  38.00   0.00  150
 11  \w      6.00  43.00   0.50   15.00    --   10.22 -99.00  60.00   74
 12  \w     -2.00  79.00   0.50   15.00    --   10.22  19.00 150.00  162
 13  \w      3.00  33.00   0.50   15.00    --   10.22-125.00-180.00   60
 14  \w    -37.00  -1.00   0.50   15.00    --   10.22 123.00 -14.70   72
 15  \w     25.00  51.00   0.50   15.00    --   10.22  77.00-150.00   52
 16  \w    -12.00  43.00   0.50   15.00    --   10.22 -99.00 -90.00  110
 17  \w    -56.00  22.00   0.50   15.00    --   10.22 -19.00 -30.00  156
 18  \w    -48.00 -23.00   0.50   15.00    --   10.22 -19.00-120.00   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      0.0024375000
_diffrn_orient_matrix_UB_12      0.0443623000
_diffrn_orient_matrix_UB_13      -0.0568922000
_diffrn_orient_matrix_UB_21      -0.0611889000
_diffrn_orient_matrix_UB_22      0.0002538000
_diffrn_orient_matrix_UB_23      0.0084556000
_diffrn_orient_matrix_UB_31      -0.0019026000
_diffrn_orient_matrix_UB_32      0.0464949000
_diffrn_orient_matrix_UB_33      0.0218908000
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0706
_diffrn_reflns_av_unetI/netI     0.0552
_diffrn_reflns_Laue_measured_fraction_full 0.996
_diffrn_reflns_Laue_measured_fraction_max 0.933
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_l_max       16
_diffrn_reflns_limit_l_min       -16
_diffrn_reflns_number            22851
_diffrn_reflns_point_group_measured_fraction_full 0.996
_diffrn_reflns_point_group_measured_fraction_max 0.933
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         27.444
_diffrn_reflns_theta_min         3.308
_diffrn_source                   'micro-focus sealed X-ray tube'
_diffrn_source_type              'SuperNova (Mo) X-ray Source'
_exptl_absorpt_coefficient_mu    0.832
_exptl_absorpt_correction_T_max  0.929
_exptl_absorpt_correction_T_min  0.822
_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            'clear light yellow'
_exptl_crystal_colour_lustre     clear
_exptl_crystal_colour_modifier   light
_exptl_crystal_colour_primary    yellow
_exptl_crystal_density_diffrn    1.444
_exptl_crystal_description       block
_exptl_crystal_F_000             722
_exptl_crystal_size_max          0.245
_exptl_crystal_size_mid          0.111
_exptl_crystal_size_min          0.09
_exptl_transmission_factor_max   0.929
_exptl_transmission_factor_min   0.822
_refine_diff_density_max         0.747
_refine_diff_density_min         -0.905
_refine_diff_density_rms         0.077
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.047
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     436
_refine_ls_number_reflns         6935
_refine_ls_number_restraints     40
_refine_ls_restrained_S_all      1.050
_refine_ls_R_factor_all          0.0659
_refine_ls_R_factor_gt           0.0501
_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^)+(0.0773P)^2^] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1298
_refine_ls_wR_factor_ref         0.1421
_reflns_Friedel_coverage         0.000
_reflns_number_gt                5125
_reflns_number_total             6935
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            d1nj04612h2.cif
_cod_data_source_block           var-benzil
_cod_depositor_comments
'Adding full bibliography for 7061080--7061084.cif.'
_cod_database_code               7061080
_shelx_shelxl_version_number     2018/3
_chemical_oxdiff_formula         'C H O Sn'
_shelx_estimated_absorpt_t_max   0.929
_shelx_estimated_absorpt_t_min   0.822
_reflns_odcompleteness_completeness 99.58
_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
 C35-C36A
 1.54 with sigma of 0.02
 C37-C38
 1.54 with sigma of 0.02
 C36A-C37A
 1.54 with sigma of 0.02
 C36-C35
 1.54 with sigma of 0.02
 C36A-C35
 1.54 with sigma of 0.001
 C35-C36
 1.54 with sigma of 0.001
 C36-C37
 1.54 with sigma of 0.001
 C37A-C36A
 1.54 with sigma of 0.001
 C37A-C38A
 1.54 with sigma of 0.001
 C38-C37
 1.54 with sigma of 0.001
3. Rigid bond restraints
 C37A, C38
 with sigma for 1-2 distances of 0.05 and sigma for 1-3 distances of 0.05
 C38
 with sigma for 1-2 distances of 0.005 and sigma for 1-3 distances of 0.005
4. Uiso/Uaniso restraints and constraints
C38: within 2A with sigma of 0.008 and sigma for terminal atoms of 0.016
Uanis(C36) \\sim Ueq, Uanis(C37) \\sim Ueq: with sigma of 0.1 and sigma for
terminal atoms of 0.2
Uanis(C38) \\sim Ueq, Uanis(C38A) \\sim Ueq: with sigma of 0.01 and sigma for
terminal atoms of 0.02
Uanis(C36A) \\sim Ueq, Uanis(C36) \\sim Ueq: with sigma of 0.01 and sigma for
terminal atoms of 0.02
Uanis(C38) \\sim Ueq, Uanis(C37) \\sim Ueq, Uanis(C36) \\sim Ueq: with sigma of
0.01 and sigma for terminal atoms of 0.02
Uanis(C38A) \\sim Ueq, Uanis(C38) \\sim Ueq: with sigma of 0.1 and sigma for
terminal atoms of 0.2
5. Others
 Fixed Sof: H35A(0.5) H35B(0.5) C36A(0.5) H36A(0.5) H36B(0.5) C37A(0.55)
 H37A(0.55) H37B(0.55) C38A(0.45) H38A(0.45) H38B(0.45) H38C(0.45) C36(0.5)
 H36C(0.5) H36D(0.5) C37(0.45) H37C(0.45) H37D(0.45) C38(0.55) H38D(0.55)
 H38E(0.55) H38F(0.55)
6.a Secondary CH2 refined with riding coordinates:
 C31(H31A,H31B), C32(H32A,H32B), C33(H33A,H33B), C35(H35A,H35B), C36A(H36A,
 H36B), C37A(H37A,H37B), C36(H36C,H36D), C37(H37C,H37D)
6.b Aromatic/amide H refined with riding coordinates:
 C19(H19), C20(H20), C21(H21), C22(H22), C30(H30), C29(H29), C28(H28),
 C27(H27), C26(H26), C4(H4), C5(H5), C6(H6), C7(H7), C15(H15), C14(H14),
 C13(H13), C12(H12), C11(H11)
6.c Idealised Me refined as rotating group:
 C34(H34A,H34B,H34C), C38A(H38A,H38B,H38C), C38(H38D,H38E,H38F)
;
_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 1.287
_oxdiff_exptl_absorpt_empirical_full_min 0.715