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_7703252
_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         'C52 H40 Ag2 F6 N4 O10 S2, 2(C H2 Cl2)'
_chemical_formula_sum            'C54 H44 Ag2 Cl4 F6 N4 O10 S2'
_chemical_formula_weight         1444.59
_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     direct
_audit_creation_date             2019-06-28
_audit_creation_method
;
Olex2 1.2
(compiled 2017.03.28 svn.r3405 for OlexSys, GUI svn.r5337)
;
_audit_update_record
;
2019-09-17 deposited with the CCDC.	2020-01-10 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 93.2503(9)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   10.17488(10)
_cell_length_b                   36.4687(5)
_cell_length_c                   15.21799(16)
_cell_measurement_reflns_used    14101
_cell_measurement_temperature    173.00(2)
_cell_measurement_theta_max      76.1530
_cell_measurement_theta_min      4.7770
_cell_volume                     5637.77(11)
_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    'ShelXS (Sheldrick, 2008)'
_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 0.967
_diffrn_measured_fraction_theta_max 0.982
_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    -83.00   0.00   1.00    1.24    --  -48.45 111.00  23.00   83
  2  \w     21.00  83.00   1.00    1.24    --   48.45-111.00 -70.00   62
  3  \w   -120.00 -70.00   1.00    1.24    --  -48.45-125.00   0.00   50
  4  \w   -120.00 -70.00   1.00    1.24    --  -48.45-125.00  90.00   50
  5  \w   -149.00 -80.00   1.00    4.95    --  -86.25-111.00 -70.00   69
  6  \w    -73.00 -48.00   1.00    4.95    --  -86.25 111.00  23.00   25
  7  \w     86.00 112.00   1.00    4.95    --  106.49-111.00 -70.00   26
  8  \w    110.00 175.00   1.00    4.95    --  106.49 111.00  23.00   65
  9  \w     34.00 119.00   1.00    4.95    --  106.49 -57.00 120.00   85
 10  \w     40.00 129.00   1.00    4.95    --  106.49 -77.00 -60.00   89
 11  \w     92.00 164.00   1.00    4.95    --  106.49  57.00-180.00   72
 12  \w     51.00 126.00   1.00    4.95    --  106.49 -77.00  60.00   75
 13  \w     98.00 164.00   1.00    4.95    --  106.49  57.00  90.00   66
;
_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      0.0216671000
_diffrn_orient_matrix_UB_12      0.0378442000
_diffrn_orient_matrix_UB_13      0.0433060000
_diffrn_orient_matrix_UB_21      -0.0251486000
_diffrn_orient_matrix_UB_22      -0.0167456000
_diffrn_orient_matrix_UB_23      0.0904489000
_diffrn_orient_matrix_UB_31      0.1480513000
_diffrn_orient_matrix_UB_32      -0.0083964000
_diffrn_orient_matrix_UB_33      0.0149279000
_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  0.0883
_diffrn_reflns_av_unetI/netI     0.0830
_diffrn_reflns_Laue_measured_fraction_full 0.967
_diffrn_reflns_Laue_measured_fraction_max 0.982
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       -8
_diffrn_reflns_limit_k_max       43
_diffrn_reflns_limit_k_min       -43
_diffrn_reflns_limit_l_max       18
_diffrn_reflns_limit_l_min       -18
_diffrn_reflns_number            30528
_diffrn_reflns_point_group_measured_fraction_full 0.967
_diffrn_reflns_point_group_measured_fraction_max 0.982
_diffrn_reflns_theta_full        67.684
_diffrn_reflns_theta_max         67.078
_diffrn_reflns_theta_min         4.352
_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    8.720
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.63585
_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    1.702
_exptl_crystal_description       block
_exptl_crystal_F_000             2896
_exptl_crystal_size_max          0.05
_exptl_crystal_size_mid          0.04
_exptl_crystal_size_min          0.03
_refine_diff_density_max         1.011
_refine_diff_density_min         -1.742
_refine_diff_density_rms         0.152
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.093
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     743
_refine_ls_number_reflns         9873
_refine_ls_number_restraints     6
_refine_ls_restrained_S_all      1.093
_refine_ls_R_factor_all          0.0840
_refine_ls_R_factor_gt           0.0564
_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^)+(0.0579P)^2^+27.6982P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1316
_refine_ls_wR_factor_ref         0.1534
_reflns_Friedel_coverage         0.000
_reflns_number_gt                8085
_reflns_number_total             9873
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            c9dt03985f2.cif
_cod_data_source_block           190628b
_cod_depositor_comments
'Adding full bibliography for 7703251--7703253.cif.'
_cod_database_code               7703252
_shelxl_version_number           2013-4
_chemical_oxdiff_formula         AgCNO
_shelx_estimated_absorpt_t_max   0.780
_shelx_estimated_absorpt_t_min   0.670
_diffrn_oxdiff_ac3_digest_frames
;
01ae447d90fd977b99fb97f0347ca0840400817133d
;
_reflns_odcompleteness_completeness 98.52
_reflns_odcompleteness_iscentric 1
_reflns_odcompleteness_theta     66.97
_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. Uiso/Uaniso restraints and constraints
O4 \\sim C1: within 1.7A with sigma of 0.004 and sigma for terminal atoms of
0.008
3.a Secondary CH2 refined with riding coordinates:
 C53(H53A,H53B), C54(H54A,H54B)
3.b Aromatic/amide H refined with riding coordinates:
 C3(H3), C7(H7), C9(H9), C11(H11), C12(H12), C13(H13), C15(H15), C16(H16),
 C17(H17), C18(H18), C19(H19), C20(H20), C21(H21), C22(H22), C24(H24), C29(H29),
  C31(H31), C32(H32), C33(H33), C35(H35), C37(H37), C39(H39), C42(H42),
 C43(H43), C45(H45), C47(H47), C48(H48), C50(H50)
3.c Idealised Me refined as rotating group:
 C1(H1A,H1B,H1C), C6(H6A,H6B,H6C), C49(H49A,H49B,H49C), C51(H51A,H51B,H51C)
;
_shelx_res_checksum              906
_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 1.669
_oxdiff_exptl_absorpt_empirical_full_min 0.343