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_7061082
_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             2021-05-12
_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                85.719(3)
_cell_angle_beta                 89.598(3)
_cell_angle_gamma                75.364(2)
_cell_formula_units_Z            2
_cell_length_a                   8.2415(2)
_cell_length_b                   12.1785(4)
_cell_length_c                   18.0555(8)
_cell_measurement_reflns_used    7450
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      22.5810
_cell_measurement_theta_min      3.4080
_cell_volume                     1748.39(11)
_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      293(2)
_diffrn_measured_fraction_theta_full 0.997
_diffrn_measured_fraction_theta_max 0.945
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type
'SuperNova, Single source at offset/far, HyPix3000'
_diffrn_measurement_method       '\w scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_unetI/netI     0.0792
_diffrn_reflns_Laue_measured_fraction_full 0.997
_diffrn_reflns_Laue_measured_fraction_max 0.945
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_l_max       23
_diffrn_reflns_limit_l_min       -3
_diffrn_reflns_number            25944
_diffrn_reflns_point_group_measured_fraction_full 0.997
_diffrn_reflns_point_group_measured_fraction_max 0.945
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         27.339
_diffrn_reflns_theta_min         3.392
_exptl_absorpt_coefficient_mu    0.777
_exptl_absorpt_correction_T_max  0.948
_exptl_absorpt_correction_T_min  0.913
_exptl_crystal_colour            yellow
_exptl_crystal_colour_primary    yellow
_exptl_crystal_density_diffrn    1.397
_exptl_crystal_description       block
_exptl_crystal_F_000             756
_exptl_crystal_size_max          0.12
_exptl_crystal_size_mid          0.1
_exptl_crystal_size_min          0.07
_exptl_transmission_factor_max   0.948
_exptl_transmission_factor_min   0.913
_refine_diff_density_max         2.012
_refine_diff_density_min         -1.608
_refine_diff_density_rms         0.137
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.045
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     428
_refine_ls_number_reflns         7448
_refine_ls_number_restraints     47
_refine_ls_restrained_S_all      1.044
_refine_ls_R_factor_all          0.1272
_refine_ls_R_factor_gt           0.0966
_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^)+(0.1767P)^2^+1.6846P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2725
_refine_ls_wR_factor_ref         0.2999
_reflns_Friedel_coverage         0.000
_reflns_number_gt                4904
_reflns_number_total             7448
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            d1nj04612h2.cif
_cod_data_source_block           vk-sn-bis_tw
_cod_depositor_comments
'Adding full bibliography for 7061080--7061084.cif.'
_cod_database_code               7061082
_shelx_shelxl_version_number     2018/3
_shelx_estimated_absorpt_t_max   0.948
_shelx_estimated_absorpt_t_min   0.913
_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
 C38-C37
 1.4 with sigma of 0.005
3. Rigid bond restraints
 C37, C38, C39, C40
 with sigma for 1-2 distances of 0.002 and sigma for 1-3 distances of 0.002
 C33, C34, C35, C36
 with sigma for 1-2 distances of 0.002 and sigma for 1-3 distances of 0.002
4. Uiso/Uaniso restraints and constraints
C37 \\sim C38 \\sim C39 \\sim C40: within 2A with sigma of 0.003 and sigma for
terminal atoms of 0.006 within 2A
C33 \\sim C34 \\sim C35 \\sim C36: within 2A with sigma of 0.003 and sigma for
terminal atoms of 0.006 within 2A
5.a Secondary CH2 refined with riding coordinates:
 C33(H33A,H33B), C37(H37A,H37B), C39(H39A,H39B), C38(H38A,H38B), C35(H35A,
 H35B), C34(H34A,H34B)
5.b Aromatic/amide H refined with riding coordinates:
 C9(H9), C7(H7), C6(H6), C8(H8), C22(H22), C25(H25), C24(H24), C23(H23),
 C31(H31), C27(H27), C28(H28), C11(H11), C15(H15), C30(H30), C12(H12), C14(H14)
5.c Idealised Me refined as rotating group:
 C16(H16A,H16B,H16C), C32(H32A,H32B,H32C), C40(H40A,H40B,H40C), C36(H36A,H36B,
 H36C)
;
_shelx_res_checksum              82838
_olex2_submission_special_instructions 'No special instructions were received'