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_7061083
_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         'C34 H28 O6 Sn'
_chemical_formula_sum            'C34 H28 O6 Sn'
_chemical_formula_weight         651.25
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_Hall           '-P 2ybc'
_space_group_name_H-M_alt        'P 1 21/c 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     dual
_audit_creation_date             2021-08-16
_audit_creation_method
;
Olex2 1.3
(compiled 2020.02.04 svn.rd84adfe8 for OlexSys, GUI svn.r6032)
;
_audit_update_record
;
2021-08-16 deposited with the CCDC.	2021-11-12 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 99.344(2)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   11.5018(3)
_cell_length_b                   14.9532(3)
_cell_length_c                   17.5970(5)
_cell_measurement_reflns_used    13049
_cell_measurement_temperature    298(2)
_cell_measurement_theta_max      27.1270
_cell_measurement_theta_min      3.3610
_cell_volume                     2986.33(13)
_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 1.3 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.3 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2018/3 (Sheldrick, 2015)'
_computing_structure_solution    'SHELXT  (Sheldrick, 2015)'
_diffrn_ambient_temperature      298(2)
_diffrn_detector                 'CCD plate'
_diffrn_detector_type            HyPix3000
_diffrn_measured_fraction_theta_full 0.969
_diffrn_measured_fraction_theta_max 0.909
_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    -44.00 -19.00   0.50   17.28    --   -9.95 109.00 127.00   50
  2  \w     -5.00  20.00   0.50   17.28    --   10.22-109.00  31.00   50
  3  \w    -23.00  33.00   0.50   17.28    --   -9.95  38.00 120.00  112
  4  \w     25.00  50.00   0.50   17.28    --   -9.95  38.00   0.00   50
  5  \w    -31.00   7.00   0.50   17.28    --   -9.95 -57.00-150.00   76
  6  \w    -70.00  16.00   0.50   17.28    --   -9.95 -77.00  30.00  172
  7  \w    -23.00  54.00   0.50   17.28    --   -9.95  38.00-120.00  154
  8  \w    -72.00 -45.00   0.50   17.28    --   -9.95 -77.00 -30.00   54
  9  \w    -25.00 -12.50   0.50   17.28    --   -9.95 -77.00 -30.00   25
;
_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      0.0168272000
_diffrn_orient_matrix_UB_12      0.0077708000
_diffrn_orient_matrix_UB_13      -0.0364626000
_diffrn_orient_matrix_UB_21      0.0102612000
_diffrn_orient_matrix_UB_22      0.0457047000
_diffrn_orient_matrix_UB_23      0.0096458000
_diffrn_orient_matrix_UB_31      0.0593147000
_diffrn_orient_matrix_UB_32      -0.0100702000
_diffrn_orient_matrix_UB_33      0.0156666000
_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  0.0729
_diffrn_reflns_av_unetI/netI     0.0501
_diffrn_reflns_Laue_measured_fraction_full 0.969
_diffrn_reflns_Laue_measured_fraction_max 0.909
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_k_max       19
_diffrn_reflns_limit_k_min       -19
_diffrn_reflns_limit_l_max       22
_diffrn_reflns_limit_l_min       -22
_diffrn_reflns_number            19971
_diffrn_reflns_point_group_measured_fraction_full 0.969
_diffrn_reflns_point_group_measured_fraction_max 0.909
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         27.382
_diffrn_reflns_theta_min         3.177
_diffrn_source                   'micro-focus sealed X-ray tube'
_diffrn_source_type              'SuperNova (Mo) X-ray Source'
_exptl_absorpt_coefficient_mu    0.899
_exptl_absorpt_correction_T_max  0.907
_exptl_absorpt_correction_T_min  0.761
_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    1.449
_exptl_crystal_description       block
_exptl_crystal_F_000             1320
_exptl_crystal_size_max          0.321
_exptl_crystal_size_mid          0.221
_exptl_crystal_size_min          0.111
_exptl_transmission_factor_max   0.907
_exptl_transmission_factor_min   0.761
_refine_diff_density_max         1.441
_refine_diff_density_min         -0.413
_refine_diff_density_rms         0.104
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.075
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     374
_refine_ls_number_reflns         6169
_refine_ls_number_restraints     1
_refine_ls_restrained_S_all      1.075
_refine_ls_R_factor_all          0.0621
_refine_ls_R_factor_gt           0.0489
_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^)+(0.0928P)^2^] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1458
_refine_ls_wR_factor_ref         0.1565
_reflns_Friedel_coverage         0.000
_reflns_number_gt                4749
_reflns_number_total             6169
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            d1nj04612h2.cif
_cod_data_source_block           var-k16
_cod_depositor_comments
'Adding full bibliography for 7061080--7061084.cif.'
_cod_original_cell_volume        2986.31(13)
_cod_database_code               7061083
_shelx_shelxl_version_number     2018/3
_chemical_oxdiff_formula         'Sn O H C'
_shelx_estimated_absorpt_t_max   0.907
_shelx_estimated_absorpt_t_min   0.761
_reflns_odcompleteness_completeness 96.26
_reflns_odcompleteness_iscentric 1
_reflns_odcompleteness_theta     26.32
_olex2_refinement_description
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2. Rigid bond restraints
 C29, C30
 with sigma for 1-2 distances of 0.005 and sigma for 1-3 distances of 0.005
3.a Aromatic/amide H refined with riding coordinates:
 C7(H7), C20(H20), C31(H31), C23(H23), C27(H27), C4(H4), C15(H15), C6(H6),
 C11(H11), C5(H5), C12(H12), C14(H14), C21(H21), C30(H30), C28(H28), C22(H22)
3.b Idealised Me refined as rotating group:
 C34(H34A,H34B,H34C), C33(H33A,H33B,H33C), C32(H32A,H32B,H32C), C16(H16A,H16B,
 H16C)
;
_shelx_res_checksum              49100
_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 1.314
_oxdiff_exptl_absorpt_empirical_full_min 0.548