Turn-on fluorescence in a pyridine-decorated tetraphenylethylene: the cooperative effect of coordination-driven rigidification and silver ion induced aggregation.
Wang, Ning; Zhang, Junying; Xu, Xing-Dong; Feng, Shengyu; Dalton transactions (Cambridge, England : 2003) 49 (2020) 1883–1890; doi:10.1039/c9dt03985f

data_7703253
_publ_section_title
;
 Turn-on fluorescence in a pyridine-decorated tetraphenylethylene: the
 cooperative effect of coordination-driven rigidification and silver ion
 induced aggregation.
;
_journal_issue                   6
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              1883
_journal_page_last               1890
_journal_paper_doi               10.1039/c9dt03985f
_journal_volume                  49
_journal_year                    2020
_chemical_formula_moiety         '0.5(C108 H80 Ag8 F24 N8 O32 S8), 2(H2 O)'
_chemical_formula_sum            'C54 H44 Ag4 F12 N4 O18 S4'
_chemical_formula_weight         1824.65
_space_group_crystal_system      monoclinic
_space_group_IT_number           15
_space_group_name_Hall           '-I 2ya'
_space_group_name_H-M_alt        'I 1 2/a 1'
_atom_sites_solution_hydrogens   mixed
_atom_sites_solution_primary     dual
_audit_creation_date             2019-04-09
_audit_creation_method
;
Olex2 1.2
(compiled 2018.04.26 svn.r3504 for OlexSys, GUI svn.r5492)
;
_audit_update_record
;
2019-09-17 deposited with the CCDC.	2020-01-10 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 95.672(2)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   15.1288(3)
_cell_length_b                   14.0651(3)
_cell_length_c                   29.2057(4)
_cell_measurement_reflns_used    11303
_cell_measurement_temperature    173.00(2)
_cell_measurement_theta_max      76.3230
_cell_measurement_theta_min      3.0070
_cell_volume                     6184.2(2)
_computing_cell_refinement       'CrysAlisPro 1.171.40.25a (Rigaku OD, 2018)'
_computing_data_collection       'CrysAlisPro 1.171.40.25a (Rigaku OD, 2018)'
_computing_data_reduction        'CrysAlisPro 1.171.40.25a (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_environment      N~2~
_diffrn_ambient_temperature      173.00(2)
_diffrn_detector                 'CCD plate'
_diffrn_detector_area_resol_mean 10.0000
_diffrn_detector_type            HyPix
_diffrn_measured_fraction_theta_full 0.976
_diffrn_measured_fraction_theta_max 0.988
_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    -51.00  -3.00   1.00    0.15    --  -48.45 115.00  10.00   48
  2  \w    -84.00 -44.00   1.00    0.15    --  -48.45-168.00 137.00   40
  3  \w     65.00 120.00   1.00    0.15    --   48.45 168.00 155.00   55
  4  \w     28.00  87.00   1.00    0.15    --   48.45-115.00 -78.00   59
  5  \w   -118.00 -85.00   1.00    0.60    --  -86.25-115.00 -78.00   33
  6  \w     99.00 168.00   1.00    0.60    --  106.49 115.00  10.00   69
  7  \w     76.00 112.00   1.00    0.60    --  106.49-115.00 -78.00   36
  8  \w     63.00 147.00   1.00    0.60    --  106.49-168.00 137.00   84
  9  \w     87.00 112.00   1.00    0.60    --  106.49 168.00 155.00   25
 10  \w   -120.00 -26.00   1.00    0.15    --  -48.45 -77.00 -60.00   94
 11  \w   -159.00 -80.00   1.00    0.60    --  -86.25 -94.00 -60.00   79
 12  \w    103.00 178.00   1.00    0.60    --  106.49  15.00-180.00   75
 13  \w     50.00 107.00   1.00    0.60    --  106.49 -94.00 120.00   57
 14  \w     35.00 108.00   1.00    0.60    --  106.49 -45.00-120.00   73
 15  \w     39.00 119.00   1.00    0.60    --  106.49 -45.00  60.00   80
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'XtaLAB Synergy, Dualflex, HyPix'
_diffrn_measurement_method       '\w scans'
_diffrn_measurement_specimen_support 'Mitegen 50um'
_diffrn_orient_matrix_type
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      -0.0095507000
_diffrn_orient_matrix_UB_12      -0.0895125000
_diffrn_orient_matrix_UB_13      -0.0305251000
_diffrn_orient_matrix_UB_21      -0.0416907000
_diffrn_orient_matrix_UB_22      0.0603894000
_diffrn_orient_matrix_UB_23      -0.0405228000
_diffrn_orient_matrix_UB_31      0.0929253000
_diffrn_orient_matrix_UB_32      0.0180919000
_diffrn_orient_matrix_UB_33      -0.0155125000
_diffrn_radiation_collimation    0.3
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54184
_diffrn_reflns_av_R_equivalents  0.0468
_diffrn_reflns_av_unetI/netI     0.0421
_diffrn_reflns_Laue_measured_fraction_full 0.976
_diffrn_reflns_Laue_measured_fraction_max 0.988
_diffrn_reflns_limit_h_max       18
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_l_max       34
_diffrn_reflns_limit_l_min       -34
_diffrn_reflns_number            18776
_diffrn_reflns_point_group_measured_fraction_full 0.976
_diffrn_reflns_point_group_measured_fraction_max 0.988
_diffrn_reflns_theta_full        67.684
_diffrn_reflns_theta_max         67.076
_diffrn_reflns_theta_min         3.041
_diffrn_source                   'micro-focus sealed X-ray tube'
_diffrn_source_current           24.0
_diffrn_source_power             1.2
_diffrn_source_target            Mo
_diffrn_source_type              'PhotonJet (Cu) X-ray Source'
_diffrn_source_voltage           50.0
_exptl_absorpt_coefficient_mu    12.270
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.37290
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
CrysAlisPro 1.171.40.25a (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    1.960
_exptl_crystal_description       block
_exptl_crystal_F_000             3600
_exptl_crystal_size_max          0.04
_exptl_crystal_size_mid          0.03
_exptl_crystal_size_min          0.02
_refine_diff_density_max         1.441
_refine_diff_density_min         -1.025
_refine_diff_density_rms         0.106
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.038
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     439
_refine_ls_number_reflns         5457
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.038
_refine_ls_R_factor_all          0.0437
_refine_ls_R_factor_gt           0.0367
_refine_ls_shift/su_max          0.003
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0455P)^2^+26.5270P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0903
_refine_ls_wR_factor_ref         0.0985
_reflns_Friedel_coverage         0.000
_reflns_number_gt                4855
_reflns_number_total             5457
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            c9dt03985f2.cif
_cod_data_source_block           190404a
_cod_depositor_comments
'Adding full bibliography for 7703251--7703253.cif.'
_cod_database_code               7703253
_shelxl_version_number           2013-4
_chemical_oxdiff_formula         AgCNO
_shelx_estimated_absorpt_t_max   0.791
_shelx_estimated_absorpt_t_min   0.640
_reflns_odcompleteness_completeness 98.87
_reflns_odcompleteness_iscentric 1
_reflns_odcompleteness_theta     66.97
_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, All O(H,H) groups
2.a Free rotating group:
 O8(H8A,H8B)
2.b Aromatic/amide H refined with riding coordinates:
 C3(H3), C4(H4), C5(H5), C8(H8), C12(H12), C14(H14), C16(H16), C17(H17),
 C19(H19), C20(H20), C21(H21), C22(H22), C23(H23), C26(H26)
2.c Idealised Me refined as rotating group:
 C24(H24A,H24B,H24C), C25(H25A,H25B,H25C)
;
_shelx_res_checksum              17343
_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 1.833
_oxdiff_exptl_absorpt_empirical_full_min 0.704