Excimer Disaggregation Enhanced Emission: A Fluorescence "Turn-On" Approach to Oxoanion Recognition.
Yang, Jian; Dong, Chao-Chen; Chen, Xu-Lang; Sun, Xin; Wei, Jin-Yan; Xiang, Jun-Feng; Sessler, Jonathan L.; Gong, Han-Yuan; Journal of the American Chemical Society 141 (2019) 4597–4612; doi:10.1021/jacs.8b09021

data_4128928
_publ_section_title
;
 Excimer Disaggregation Enhanced Emission: A Fluorescence
 &quot;Turn-On&quot; Approach to Oxoanion Recognition.
;
_journal_issue                   11
_journal_name_full               'Journal of the American Chemical Society'
_journal_page_first              4597
_journal_page_last               4612
_journal_paper_doi               10.1021/jacs.8b09021
_journal_volume                  141
_journal_year                    2019
_chemical_formula_sum            'C34 H35.5 N10.5 O8 S2'
_chemical_formula_weight         783.35
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_space_group_name_Hall           '-P 1'
_space_group_name_H-M_alt        'P -1'
_symmetry_cell_setting           triclinic
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_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                99.887(9)
_cell_angle_beta                 90.596(7)
_cell_angle_gamma                102.897(9)
_cell_formula_units_Z            2
_cell_length_a                   8.2235(7)
_cell_length_b                   13.8316(17)
_cell_length_c                   16.8675(17)
_cell_measurement_reflns_used    7261
_cell_measurement_temperature    100.01(10)
_cell_measurement_theta_max      74.46
_cell_measurement_theta_min      3.88
_cell_volume                     1840.0(3)
_computing_cell_refinement       'CrysAlisPro 1.171.38.46 (Rigaku OD, 2015)'
_computing_data_collection       'CrysAlisPro 1.171.38.46 (Rigaku OD, 2015)'
_computing_data_reduction        'CrysAlisPro 1.171.38.46 (Rigaku OD, 2015)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      100.01(10)
_diffrn_detector_area_resol_mean 5.3127
_diffrn_measured_fraction_theta_full 0.964
_diffrn_measured_fraction_theta_max 0.964
_diffrn_measurement_device_type  'SuperNova, Dual, Cu at zero, AtlasS2'
_diffrn_measurement_method       '\w scans'
_diffrn_radiation_monochromator  graphite
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_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54184
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_diffrn_reflns_av_sigmaI/netI    0.0754
_diffrn_reflns_limit_h_max       7
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_k_min       -17
_diffrn_reflns_limit_l_max       21
_diffrn_reflns_limit_l_min       -21
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_diffrn_reflns_theta_full        74.46
_diffrn_reflns_theta_max         74.46
_diffrn_reflns_theta_min         3.88
_exptl_absorpt_coefficient_mu    1.877
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.95355
_exptl_absorpt_correction_type   multi-scan
_exptl_crystal_colour            'clear light colourless'
_exptl_crystal_density_diffrn    1.414
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prism
_exptl_crystal_F_000             818
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_exptl_crystal_size_min          0.020
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_refine_ls_R_factor_all          0.0907
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_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.1258P)^2^+0.9368P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1707
_refine_ls_wR_factor_ref         0.1976
_reflns_number_gt                5181
_reflns_number_total             7261
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ja8b09021_si_006.cif
_cod_data_source_block           a
_cod_depositor_comments
;
The following automatic conversions were performed:

data item '_symmetry_cell_setting' value 'Triclinic' was changed to
'triclinic' in accordance with the
/home/data/users/saulius/crontab/automatic-downloads/current/ACS/lib/dictionaries/cif_core.dic
dictionary named 'cif_core.dic' version 2.4.2 last updated on
2011-04-26.

Automatic conversion script
Id: cif_fix_values 6909 2019-04-08 15:41:33Z antanas 
;
_cod_original_sg_symbol_H-M      P-1
_cod_original_formula_sum        'C34 H35.50 N10.50 O8 S2'
_cod_database_code               4128928