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_4128929
_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            'C31 H39 N9 O11 P2'
_chemical_formula_weight         775.65
_space_group_IT_number           14
_space_group_name_Hall           '-P 2ybc'
_space_group_name_H-M_alt        'P 1 21/c 1'
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_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
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_cell_angle_alpha                90.00
_cell_angle_beta                 104.356(6)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   18.1882(13)
_cell_length_b                   20.6048(12)
_cell_length_c                   9.6072(5)
_cell_measurement_reflns_used    6871
_cell_measurement_temperature    150.01(10)
_cell_measurement_theta_max      74.41
_cell_measurement_theta_min      4.29
_cell_volume                     3488.0(4)
_computing_cell_refinement       'CrysAlisPro 1.171.39.6a (Rigaku OD, 2015)'
_computing_data_collection       'CrysAlisPro 1.171.39.6a (Rigaku OD, 2015)'
_computing_data_reduction        'CrysAlisPro 1.171.39.6a (Rigaku OD, 2015)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      150.01(10)
_diffrn_detector_area_resol_mean 5.3127
_diffrn_measured_fraction_theta_full 0.966
_diffrn_measured_fraction_theta_max 0.966
_diffrn_measurement_device_type  'SuperNova, Dual, Cu at home/near, AtlasS2'
_diffrn_measurement_method       '\w scans'
_diffrn_radiation_monochromator  graphite
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_diffrn_radiation_type           CuK\a
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_diffrn_reflns_limit_h_max       22
_diffrn_reflns_limit_h_min       -20
_diffrn_reflns_limit_k_max       23
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_diffrn_reflns_limit_l_max       6
_diffrn_reflns_limit_l_min       -11
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_diffrn_reflns_theta_max         74.41
_diffrn_reflns_theta_min         4.29
_exptl_absorpt_coefficient_mu    1.774
_exptl_absorpt_correction_T_max  1.00000
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_exptl_absorpt_correction_type   multi-scan
_exptl_crystal_colour            'clear light colourless'
_exptl_crystal_density_diffrn    1.477
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             1624
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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^)+(0.0359P)^2^+3.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1090
_refine_ls_wR_factor_ref         0.1221
_reflns_number_gt                5121
_reflns_number_total             6871
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ja8b09021_si_005.cif
_cod_data_source_block           a
_cod_depositor_comments
;
The following automatic conversions were performed:

data item '_symmetry_cell_setting' value 'Monoclinic' was changed to
'monoclinic' 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      P2(1)/c
_cod_database_code               4128929