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_7703251
_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         'C50 H40 N4 O4'
_chemical_formula_sum            'C50 H40 N4 O4'
_chemical_formula_weight         760.86
_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             2019-04-24
_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                 93.6540(10)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   12.1001(2)
_cell_length_b                   13.0329(2)
_cell_length_c                   25.4723(4)
_cell_measurement_reflns_used    9532
_cell_measurement_temperature    213.00(2)
_cell_measurement_theta_max      75.9770
_cell_measurement_theta_min      3.4330
_cell_volume                     4008.80(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    'ShelXT (Sheldrick, 2015)'
_diffrn_ambient_environment      N~2~
_diffrn_ambient_temperature      213.00(2)
_diffrn_detector                 'CCD plate'
_diffrn_detector_area_resol_mean 10.0000
_diffrn_detector_type            HyPix
_diffrn_measured_fraction_theta_full 0.971
_diffrn_measured_fraction_theta_max 0.984
_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    -62.00  24.00   1.00    0.20    --  -48.45  49.00 115.00   86
  2  \w    -22.00  25.00   1.00    0.20    --   48.45 -49.00 -32.00   47
  3  \w     37.00  79.00   1.00    0.20    --   48.45  49.00 115.00   42
  4  \w     83.00 120.00   1.00    0.20    --   48.45  49.00 115.00   37
  5  \w   -140.00-115.00   1.00    1.50    --  -86.25 -49.00 -32.00   25
  6  \w    -97.00 -60.00   1.00    1.50    --  -86.25  49.00 115.00   37
  7  \w     34.00 117.00   1.00    1.50    --  106.49 -49.00 -32.00   83
  8  \w     93.00 178.00   1.00    1.50    --  106.49  49.00 115.00   85
  9  \w   -120.00 -35.00   1.00    0.20    --  -48.45 -49.00 -32.00   85
 10  \w    -91.00 -13.00   1.00    1.50    --  -86.25 125.00-180.00   78
 11  \w     35.00 119.00   1.00    1.50    --  106.49 -45.00  90.00   84
 12  \w     34.00 123.00   1.00    1.50    --  106.49 -61.00  60.00   89
 13  \w     31.00 119.00   1.00    1.50    --  106.49 -15.00 120.00   88
;
_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      -0.1022870000
_diffrn_orient_matrix_UB_12      -0.0529137000
_diffrn_orient_matrix_UB_13      -0.0271297000
_diffrn_orient_matrix_UB_21      -0.0280431000
_diffrn_orient_matrix_UB_22      -0.0470074000
_diffrn_orient_matrix_UB_23      0.0530270000
_diffrn_orient_matrix_UB_31      -0.0709145000
_diffrn_orient_matrix_UB_32      0.0946269000
_diffrn_orient_matrix_UB_33      0.0112504000
_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  0.0418
_diffrn_reflns_av_unetI/netI     0.0383
_diffrn_reflns_Laue_measured_fraction_full 0.971
_diffrn_reflns_Laue_measured_fraction_max 0.984
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_k_min       -6
_diffrn_reflns_limit_l_max       30
_diffrn_reflns_limit_l_min       -30
_diffrn_reflns_number            23739
_diffrn_reflns_point_group_measured_fraction_full 0.971
_diffrn_reflns_point_group_measured_fraction_max 0.984
_diffrn_reflns_theta_full        67.684
_diffrn_reflns_theta_max         67.069
_diffrn_reflns_theta_min         3.477
_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    0.642
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.90244
_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    1.261
_exptl_crystal_description       block
_exptl_crystal_F_000             1600
_exptl_crystal_recrystallization_method 'Re-crystallisation from solvent'
_exptl_crystal_size_max          0.04
_exptl_crystal_size_mid          0.03
_exptl_crystal_size_min          0.03
_refine_diff_density_max         0.162
_refine_diff_density_min         -0.229
_refine_diff_density_rms         0.039
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.031
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     527
_refine_ls_number_reflns         7052
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.031
_refine_ls_R_factor_all          0.0522
_refine_ls_R_factor_gt           0.0389
_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^)+(0.0479P)^2^+0.8364P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0953
_refine_ls_wR_factor_ref         0.1051
_reflns_Friedel_coverage         0.000
_reflns_number_gt                5607
_reflns_number_total             7052
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            c9dt03985f2.cif
_cod_data_source_block           190423a
_cod_depositor_comments
'Adding full bibliography for 7703251--7703253.cif.'
_cod_database_code               7703251
_shelxl_version_number           2013-4
_chemical_oxdiff_formula         CNO
_diffrn_oxdiff_ac3_digest_frames
;
01f640324099cdd2e4f49d26dd69ee9b9e00866e051
;
_reflns_odcompleteness_completeness 98.63
_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
2.a Aromatic/amide H refined with riding coordinates:
 C3(H3), C8(H8), C12(H12), C14(H14), C16(H16), C17(H17), C18(H18), C19(H19),
 C20(H20), C22(H22), C24(H24), C25(H25), C27(H27), C29(H29), C30(H30), C31(H31),
  C34(H34), C35(H35), C36(H36), C37(H37), C38(H38), C39(H39), C41(H41),
 C42(H42), C43(H43), C44(H44), C45(H45), C46(H46)
2.b Idealised Me refined as rotating group:
 C47(H47A,H47B,H47C), C48(H48A,H48B,H48C), C49(H49A,H49B,H49C), C50(H50A,H50B,
 H50C)
;
_shelx_res_checksum              58421
_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 1.098
_oxdiff_exptl_absorpt_empirical_full_min 0.897