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_4128927
_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 H48 N9 O15.5 P2'
_chemical_formula_weight         856.72
_chemical_name_common
;
cyclo[1]N2,N6-bis(6-(1H-imidazol-1-yl)pyridin-2-yl)-N2,N6-dimethylpyridine-2,6-diamine[1](1,4-dimethylenebenzene)_ 2 H2PO4-_ 7.5 H2O
;
_space_group_IT_number           2
_space_group_name_Hall           '-P 1'
_space_group_name_H-M_alt        'P -1'
_symmetry_cell_setting           triclinic
_symmetry_space_group_name_H-M   'P -1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                114.49(3)
_cell_angle_beta                 103.77(3)
_cell_angle_gamma                91.72(3)
_cell_formula_units_Z            4
_cell_length_a                   12.547(3)
_cell_length_b                   18.324(4)
_cell_length_c                   18.364(4)
_cell_measurement_reflns_used    12966
_cell_measurement_temperature    223(2)
_cell_measurement_theta_max      25.00
_cell_measurement_theta_min      1.23
_cell_volume                     3692.1(19)
_computing_cell_refinement       'CrystalClear (Rigaku Inc., 2008)'
_computing_data_collection       'CrystalClear (Rigaku Inc., 2008)'
_computing_data_reduction        'CrystalClear (Rigaku Inc., 2008)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      223(2)
_diffrn_detector_area_resol_mean 13.6612
_diffrn_measured_fraction_theta_full 0.997
_diffrn_measured_fraction_theta_max 0.997
_diffrn_measurement_device
;
Mercury2 (2x2 bin mode)
;
_diffrn_measurement_method       dtprofit.ref
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0923
_diffrn_reflns_av_sigmaI/netI    0.2079
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_k_max       21
_diffrn_reflns_limit_k_min       -21
_diffrn_reflns_limit_l_max       21
_diffrn_reflns_limit_l_min       -21
_diffrn_reflns_number            25816
_diffrn_reflns_theta_full        25.00
_diffrn_reflns_theta_max         25.00
_diffrn_reflns_theta_min         1.23
_exptl_absorpt_coefficient_mu    0.204
_exptl_absorpt_correction_T_max  1.0000
_exptl_absorpt_correction_T_min  0.8695
_exptl_absorpt_correction_type   multi-scan
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.541
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       plate
_exptl_crystal_F_000             1804
_exptl_crystal_size_max          0.24
_exptl_crystal_size_mid          0.19
_exptl_crystal_size_min          0.08
_platon_squeeze_details
;
Summary and Remarks : N = NOTE, W = WARNING, E = ERROR
================================================================================
 
N: DISORDERED structure - ATOMS with Pop. .LT. 1.0 are not moved or as a group.
--------------------------------------------------------------------------------
N: Number of moved primary input atoms: ..................................  174
W: Number of unusual anisotropic displacement parameters .................    1
N: Total Potential Solvent Accessible Void Vol ..................   584.1 Ang* 3
N: Electron Count / Cell =    295 - To be included in D(calc), F000 & Mol.Wght.
 
================================================================================
;
_refine_diff_density_max         0.551
_refine_diff_density_min         -0.429
_refine_diff_density_rms         0.089
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.001
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     901
_refine_ls_number_reflns         12966
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.001
_refine_ls_R_factor_all          0.1797
_refine_ls_R_factor_gt           0.0921
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0500P)^2^+4.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2029
_refine_ls_wR_factor_ref         0.2397
_reflns_number_gt                5079
_reflns_number_total             12966
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ja8b09021_si_003.cif
_cod_data_source_block           c
_cod_depositor_comments
;
The following automatic conversions were performed:

data item '_exptl_absorpt_correction_type' value 'Multi-scan' was
changed to 'multi-scan' 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.

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_cell_volume        3692.4(13)
_cod_original_sg_symbol_H-M      P-1
_cod_original_formula_sum        'C31 H48 N9 O15.50 P2'
_cod_database_code               4128927