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_7061084
_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 H32 O8 Sn'
_chemical_formula_sum            'C34 H32 O8 Sn'
_chemical_formula_weight         687.28
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_Hall           '-P 2yn'
_space_group_name_H-M_alt        'P 1 21/n 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     dual
_audit_creation_date             2020-03-31
_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                90
_cell_angle_beta                 98.453(2)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   9.4660(2)
_cell_length_b                   16.2902(4)
_cell_length_c                   19.8338(4)
_cell_measurement_reflns_used    12556
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      25.9040
_cell_measurement_theta_min      3.2450
_cell_volume                     3025.21(12)
_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 0.997
_diffrn_measured_fraction_theta_max 0.937
_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    -56.00 -31.00   0.50   20.00    --   -9.79 -60.00 -24.00   50
  2  \w    -12.00  13.00   0.50   20.00    --   -9.79  60.00 115.00   50
  3  \w    -53.00  15.00   0.50   20.00    --   10.07 -60.00 -24.00  136
  4  \w      8.00  33.00   0.50   20.00    --   10.07  60.00 115.00   50
  5  \w    -48.00 -22.00   0.50   20.00    --   -9.79 125.00  90.00   52
  6  \w    -61.00  -6.00   0.50   20.00    --   -9.79 -38.00-180.00  110
  7  \w    -58.00  -3.00   0.50   20.00    --   -9.79 125.00 -90.00  110
  8  \w    -22.00  37.00   0.50   20.00    --   -9.79  19.00 -90.00  118
  9  \w      4.00  75.00   0.50   20.00    --   10.07  77.00 120.00  142
 10  \w      3.00  41.00   0.50   20.00    --   10.07-125.00 -30.00   76
 11  \w    -18.00  24.00   0.50   20.00    --   10.07 -99.00  60.00   84
;
_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      0.0651103000
_diffrn_orient_matrix_UB_12      0.0216803000
_diffrn_orient_matrix_UB_13      0.0086147000
_diffrn_orient_matrix_UB_21      -0.0304472000
_diffrn_orient_matrix_UB_22      0.0226905000
_diffrn_orient_matrix_UB_23      0.0248001000
_diffrn_orient_matrix_UB_31      0.0239299000
_diffrn_orient_matrix_UB_32      -0.0301619000
_diffrn_orient_matrix_UB_33      0.0248689000
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0946
_diffrn_reflns_av_unetI/netI     0.0650
_diffrn_reflns_Laue_measured_fraction_full 0.997
_diffrn_reflns_Laue_measured_fraction_max 0.937
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_k_max       20
_diffrn_reflns_limit_k_min       -20
_diffrn_reflns_limit_l_max       24
_diffrn_reflns_limit_l_min       -25
_diffrn_reflns_number            27284
_diffrn_reflns_point_group_measured_fraction_full 0.997
_diffrn_reflns_point_group_measured_fraction_max 0.937
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         27.367
_diffrn_reflns_theta_min         3.251
_diffrn_source                   'micro-focus sealed X-ray tube'
_diffrn_source_type              'SuperNova (Mo) X-ray Source'
_exptl_absorpt_coefficient_mu    0.897
_exptl_absorpt_correction_T_max  0.885
_exptl_absorpt_correction_T_min  0.769
_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    1.509
_exptl_crystal_description       block
_exptl_crystal_F_000             1400
_exptl_crystal_size_max          0.31
_exptl_crystal_size_mid          0.22
_exptl_crystal_size_min          0.14
_exptl_transmission_factor_max   0.885
_exptl_transmission_factor_min   0.769
_refine_diff_density_max         0.486
_refine_diff_density_min         -0.408
_refine_diff_density_rms         0.070
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.055
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     390
_refine_ls_number_reflns         6420
_refine_ls_number_restraints     11
_refine_ls_restrained_S_all      1.055
_refine_ls_R_factor_all          0.0823
_refine_ls_R_factor_gt           0.0491
_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^)+(0.0536P)^2^] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1120
_refine_ls_wR_factor_ref         0.1291
_reflns_Friedel_coverage         0.000
_reflns_number_gt                4114
_reflns_number_total             6420
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            d1nj04612h2.cif
_cod_data_source_block           var-sn2
_cod_depositor_comments
'Adding full bibliography for 7061080--7061084.cif.'
_cod_database_code               7061084
_shelx_shelxl_version_number     2018/3
_chemical_oxdiff_formula         'Sn C H N O'
_shelx_estimated_absorpt_t_max   0.885
_shelx_estimated_absorpt_t_min   0.769
_reflns_odcompleteness_completeness 99.45
_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. Rigid bond restraints
 C8, O5, C10
 with sigma for 1-2 distances of 0.005 and sigma for 1-3 distances of 0.005
 C24, O6, C22
 with sigma for 1-2 distances of 0.005 and sigma for 1-3 distances of 0.005
 C33, C34, C35, C36
 with sigma for 1-2 distances of 0.001 and sigma for 1-3 distances of 0.001
3.a Secondary CH2 refined with riding coordinates:
 C33(H33A,H33B), C29(H29A,H29B), C34(H34A,H34B), C30(H30A,H30B), C35(H35A,
 H35B), C31(H31A,H31B)
3.b Aromatic/amide H refined with riding coordinates:
 C26(H26), C7(H7), C4(H4), C5(H5), C27(H27), C6(H6), C12(H12), C21(H21),
 C18(H18), C20(H20), C28(H28), C13(H13), C19(H19), C14(H14)
3.c Idealised Me refined as rotating group:
 C36(H36A,H36B,H36C), C32(H32A,H32B,H32C)
;
_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 1.448
_oxdiff_exptl_absorpt_empirical_full_min 0.679