Li<sup>+</sup>-Induced fluorescent metallogel: a case of ESIPT-CHEF and ICT phenomenon.
Dixit, Manish Kumar; Dubey, Mrigendra; Physical chemistry chemical physics : PCCP 20 (2018) 23762–23772; doi:10.1039/c8cp04579h

data_7231349
_publ_section_title
;
 Li<sup>+</sup>-Induced fluorescent metallogel: a case of ESIPT-CHEF and
 ICT phenomenon.
;
_journal_issue                   36
_journal_name_full               'Physical chemistry chemical physics : PCCP'
_journal_page_first              23762
_journal_page_last               23772
_journal_paper_doi               10.1039/c8cp04579h
_journal_volume                  20
_journal_year                    2018
_chemical_compound_source        synthesized
_chemical_formula_moiety         'C14 H12 N2 O2 '
_chemical_formula_sum            'C14 H12 N2 O2'
_chemical_formula_weight         240.26
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_Hall           '-P 2yn'
_space_group_name_H-M_alt        'P 1 21/n 1'
_symmetry_cell_setting           monoclinic
_symmetry_Int_Tables_number      14
_symmetry_space_group_name_Hall  '-P 2yn'
_symmetry_space_group_name_H-M   'P 1 21/n 1'
_atom_sites_solution_primary     dual
_audit_creation_date             2018-03-02
_audit_creation_method
;
Olex2 1.2-ac3
(compiled 2017.01.05 svn.r3372 for Rigaku Oxford Diffraction, GUI svn.r5289)
;
_audit_update_record
;
2018-03-03 deposited with the CCDC.
2018-08-10 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 107.898(7)
_cell_angle_gamma                90
_cell_formula_units_Z            2
_cell_length_a                   8.5166(6)
_cell_length_b                   6.3092(4)
_cell_length_c                   11.8280(8)
_cell_measurement_reflns_used    2765
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      27.0970
_cell_measurement_theta_min      3.6060
_cell_volume                     604.80(7)
_computing_cell_refinement       'CrysAlisPro 1.171.39.31d (Rigaku OD, 2017)'
_computing_data_collection       'CrysAlisPro 1.171.39.31d (Rigaku OD, 2017)'
_computing_data_reduction        'CrysAlisPro 1.171.39.31d (Rigaku OD, 2017)'
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'olex2.refine (Bourhis et al., 2015)'
_computing_structure_solution    'ShelXT (Sheldrick, 2015)'
_diffrn_ambient_temperature      293
_diffrn_detector                 'CCD plate'
_diffrn_detector_type            HyPix3000
_diffrn_measured_fraction_theta_full 0.99
_diffrn_measured_fraction_theta_max 0.99
_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    -71.00 -36.00   0.50   20.00    --   -9.95 -39.00 -63.00   70
  2  \w     23.00  52.00   0.50   20.00    --   -9.95  39.00  91.00   58
  3  \w     20.00  73.00   0.50   20.00    --   10.22  39.00  91.00  106
  4  \w    -53.00   0.00   0.50   20.00    --   10.22 -39.00 -63.00  106
  5  \w    -38.00  -4.00   0.50   20.00    --   -9.95 125.00-180.00   68
  6  \w    -55.00 -30.00   0.50   20.00    --   -9.95 125.00 120.00   50
  7  \w    -17.00  54.00   0.50   20.00    --   -9.95  38.00-150.00  142
  8  \w     -2.00  65.00   0.50   20.00    --   10.22  38.00-180.00  134
  9  \w    -52.00  -9.00   0.50   20.00    --   10.22 -38.00   0.00   86
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type
'SuperNova, Single source at offset/far, HyPix3000'
_diffrn_measurement_method       '\w scans'
_diffrn_orient_matrix_type
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      -0.0744033000
_diffrn_orient_matrix_UB_12      0.0572104000
_diffrn_orient_matrix_UB_13      -0.0247612000
_diffrn_orient_matrix_UB_21      0.0216196000
_diffrn_orient_matrix_UB_22      0.0174880000
_diffrn_orient_matrix_UB_23      -0.0525774000
_diffrn_orient_matrix_UB_31      -0.0406476000
_diffrn_orient_matrix_UB_32      -0.0951606000
_diffrn_orient_matrix_UB_33      -0.0244960000
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0970
_diffrn_reflns_av_unetI/netI     0.0536
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_k_max       7
_diffrn_reflns_limit_k_min       -8
_diffrn_reflns_limit_l_max       15
_diffrn_reflns_limit_l_min       -14
_diffrn_reflns_number            4207
_diffrn_reflns_theta_full        26.8133
_diffrn_reflns_theta_max         26.81
_diffrn_reflns_theta_min         3.52
_diffrn_source                   'micro-focus sealed X-ray tube'
_diffrn_source_type              'SuperNova (Mo) X-ray Source'
_exptl_absorpt_coefficient_mu    0.090
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.56270
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
CrysAlisPro 1.171.39.31d (Rigaku Oxford Diffraction, 2017)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.3192
_exptl_crystal_description       block
_exptl_crystal_F_000             252.1220
_exptl_crystal_size_max          0.32
_exptl_crystal_size_mid          0.30
_exptl_crystal_size_min          0.22
_refine_diff_density_max         0.2242
_refine_diff_density_min         -0.3563
_refine_diff_density_rms         0.0855
_refine_ls_d_res_high            0.7752
_refine_ls_d_res_low             5.7874
_refine_ls_goodness_of_fit_ref   1.0311
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_constraints    11
_refine_ls_number_parameters     84
_refine_ls_number_reflns         1278
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.0311
_refine_ls_R_factor_all          0.0791
_refine_ls_R_factor_gt           0.0693
_refine_ls_shift/su_max          0.0000
_refine_ls_shift/su_mean         0.0000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.1574P)^2^] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2005
_refine_ls_wR_factor_ref         0.2152
_reflns_Friedel_coverage         0.0
_reflns_limit_h_max              7
_reflns_limit_h_min              -10
_reflns_limit_k_max              8
_reflns_limit_k_min              0
_reflns_limit_l_max              15
_reflns_limit_l_min              -6
_reflns_number_gt                995
_reflns_number_total             1278
_reflns_threshold_expression     I>=2u(I)
_cod_data_source_file            c8cp04579h2.cif
_cod_data_source_block           dubey-1
_cod_depositor_comments          'Adding full bibliography for 7231349.cif.'
_cod_original_sg_symbol_H-M      'P 21/n'
_cod_original_formula_sum        'C14 H12 N2 O2 '
_cod_database_code               7231349
_chemical_oxdiff_formula         'C H N O'
_diffrn_oxdiff_ac3_digest_frames
;
016f1b56786edf3446322b430c91b81c8400820a667
;
_diffrn_oxdiff_ac3_digest_hkl
;
011a296485bf3ed68f1fd11ceeb04352a18b2c
;
_reflns_odcompleteness_completeness 99.48
_reflns_odcompleteness_iscentric 1
_reflns_odcompleteness_theta     26.32
_olex2_refinement_description
;
1. Fixed Uiso
 At 1.2 times of:
  All H(C) groups, All C(H) groups, All C(C) groups
 At 1.5 times of:
  All H(O) groups, All N(H) groups
2. Rigid body (RIGU) restrains
 N9
 with sigma for 1-2 distances of 0.004 and sigma for 1-3 distances of 0.004
3.a Aromatic/amide H refined with riding coordinates:
 C8(H8), C5(H5), C2(H2), C3(H3), C4(H4)
;
_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 2.957
_oxdiff_exptl_absorpt_empirical_full_min 0.463