Defect-sensitive crystals based on diaminomaleonitrile-functionalized Schiff base with aggregation-enhanced emission
Tianyu Han; Yuning Hong; Ni Xie; Sijie Chen; Na Zhao; Engui Zhao; Jacky W. Y. Lam; Herman H. Y. Sung; Yuping Dong; Bin Tong; Ben Zhong Tang; Journal of Materials Chemistry C 1 (2012) 7314–7320; doi:10.1039/C3TC31562B

data_7233551
_publ_section_title
;
 Defect-sensitive crystals based on diaminomaleonitrile-functionalized
 Schiff base with aggregation-enhanced emission
;
_journal_name_full               'Journal of Materials Chemistry C'
_journal_page_first              7314
_journal_page_last               7320
_journal_paper_doi               10.1039/C3TC31562B
_journal_volume                  1
_journal_year                    2012
_chemical_formula_moiety         'C15 H17 N5'
_chemical_formula_sum            'C15 H17 N5'
_chemical_formula_weight         267.34
_space_group_IT_number           14
_space_group_name_Hall           '-P 2ybc'
_space_group_name_H-M_alt        'P 1 21/c 1'
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_H-M   'P 1 21/c 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_cell_angle_alpha                90.00
_cell_angle_beta                 108.879(3)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   9.4160(2)
_cell_length_b                   12.7884(2)
_cell_length_c                   12.9807(4)
_cell_measurement_reflns_used    4683
_cell_measurement_temperature    173.00(14)
_cell_measurement_theta_max      71.3138
_cell_measurement_theta_min      3.5964
_cell_volume                     1478.99(7)
_computing_cell_refinement
;
CrysAlisPro, Agilent Technologies,
Version 1.171.36.20 (release 27-06-2012 CrysAlis171 .NET)
(compiled Jul 11 2012,15:38:31)
;
_computing_data_collection
;
CrysAlisPro, Agilent Technologies,
Version 1.171.36.20 (release 27-06-2012 CrysAlis171 .NET)
(compiled Jul 11 2012,15:38:31)
;
_computing_data_reduction
;
CrysAlisPro, Agilent Technologies,
Version 1.171.36.20 (release 27-06-2012 CrysAlis171 .NET)
(compiled Jul 11 2012,15:38:31)
;
_computing_molecular_graphics
;
O. V. Dolomanov, L. J. Bourhis, R. J. Gildea, J. A. K. Howard and H. Puschmann,
OLEX2: a complete structure solution, refinement and analysis program.
J. Appl. Cryst. (2009). 42, 339-341.
;
_computing_publication_material
;
O. V. Dolomanov, L. J. Bourhis, R. J. Gildea, J. A. K. Howard and H. Puschmann,
OLEX2: a complete structure solution, refinement and analysis program.
J. Appl. Cryst. (2009). 42, 339-341.
;
_computing_structure_refinement
;
XL, G.M. Sheldrick, Acta Cryst.
(2008). A64, 112-122
;
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      173.00(14)
_diffrn_detector_area_resol_mean 15.9578
_diffrn_measured_fraction_theta_full 0.9874
_diffrn_measured_fraction_theta_max 0.9974
_diffrn_measurement_details
;
  1 omega   40.00   70.00   1.0000    4.0000
omega____ theta____ kappa____ phi______ frames
    -      110.0000  -25.0000  120.0000 30

  2 omega   -9.00   23.00   1.0000    3.0000
omega____ theta____ kappa____ phi______ frames
    -        0.0000  -77.0000  -90.0000 32

  3 omega  -57.00  -21.00   1.0000    3.0000
omega____ theta____ kappa____ phi______ frames
    -        0.0000  -77.0000  -90.0000 36

  4 omega -112.00  -52.00   1.0000    2.0000
omega____ theta____ kappa____ phi______ frames
    -      -55.0000  125.0000  -60.0000 60

  5 omega   74.00  125.00   1.0000    2.0000
omega____ theta____ kappa____ phi______ frames
    -       55.0000  125.0000   60.0000 51

  6 omega   34.00  119.00   1.0000    2.0000
omega____ theta____ kappa____ phi______ frames
    -       55.0000   57.0000   90.0000 85

  7 omega   -4.00   68.00   1.0000    2.0000
omega____ theta____ kappa____ phi______ frames
    -       55.0000  -57.0000  120.0000 72

  8 omega   -9.00   70.00   1.0000    2.0000
omega____ theta____ kappa____ phi______ frames
    -       55.0000  -38.0000  -60.0000 79

  9 omega -114.00  -34.00   1.0000    4.0000
omega____ theta____ kappa____ phi______ frames
    -      -64.0000  -77.0000 -120.0000 80

 10 omega   45.00  129.00   1.0000    4.0000
omega____ theta____ kappa____ phi______ frames
    -      110.0000  -92.0000  -30.0000 84

 11 omega   37.00   72.00   1.0000    4.0000
omega____ theta____ kappa____ phi______ frames
    -      110.0000  -25.0000   30.0000 35

 12 omega   40.00   72.00   1.0000    4.0000
omega____ theta____ kappa____ phi______ frames
    -      110.0000  -25.0000  -90.0000 32

 13 omega   39.00   70.00   1.0000    4.0000
omega____ theta____ kappa____ phi______ frames
    -      110.0000  -25.0000 -150.0000 31

 14 omega   43.00   69.00   1.0000    4.0000
omega____ theta____ kappa____ phi______ frames
    -      110.0000  -38.0000 -150.0000 26

 15 omega   37.00   70.00   1.0000    4.0000
omega____ theta____ kappa____ phi______ frames
    -      110.0000  -25.0000  150.0000 33

 16 omega   40.00   72.00   1.0000    4.0000
omega____ theta____ kappa____ phi______ frames
    -      110.0000  -25.0000   60.0000 32

 17 omega   37.00   72.00   1.0000    4.0000
omega____ theta____ kappa____ phi______ frames
    -      110.0000  -25.0000   90.0000 35

 18 omega   37.00   71.00   1.0000    4.0000
omega____ theta____ kappa____ phi______ frames
    -      110.0000  -25.0000 -120.0000 34

 19 omega   37.00   70.00   1.0000    4.0000
omega____ theta____ kappa____ phi______ frames
    -      110.0000  -25.0000 -180.0000 33

 20 omega   44.00  120.00   1.0000    4.0000
omega____ theta____ kappa____ phi______ frames
    -      110.0000  -64.0000  -30.0000 76

 21 omega   40.00  144.00   1.0000    4.0000
omega____ theta____ kappa____ phi______ frames
    -      110.0000  -92.0000 -180.0000 104

 22 omega   38.00   72.00   1.0000    4.0000
omega____ theta____ kappa____ phi______ frames
    -      110.0000  -25.0000  -30.0000 34

 23 omega   38.00   65.00   1.0000    4.0000
omega____ theta____ kappa____ phi______ frames
    -      110.0000  -25.0000  -60.0000 27
;
_diffrn_measurement_device       'kappa diffractometer'
_diffrn_measurement_device_type  'Xcalibur, Sapphire3, Gemini ultra'
_diffrn_measurement_method       '\w scans'
_diffrn_orient_matrix_UB_11      0.1472678000
_diffrn_orient_matrix_UB_12      -0.0582092000
_diffrn_orient_matrix_UB_13      0.0106694000
_diffrn_orient_matrix_UB_21      0.0548460000
_diffrn_orient_matrix_UB_22      0.0202976000
_diffrn_orient_matrix_UB_23      0.1236728000
_diffrn_orient_matrix_UB_31      -0.0721923000
_diffrn_orient_matrix_UB_32      -0.1034962000
_diffrn_orient_matrix_UB_33      0.0182671000
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.5418
_diffrn_reflns_av_R_equivalents  0.0177
_diffrn_reflns_av_unetI/netI     0.0179
_diffrn_reflns_limit_h_max       9
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_k_max       11
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_l_max       15
_diffrn_reflns_limit_l_min       -14
_diffrn_reflns_number            7102
_diffrn_reflns_theta_full        66.50
_diffrn_reflns_theta_max         66.97
_diffrn_reflns_theta_min         4.96
_diffrn_source                   'sealed X-ray tube'
_diffrn_source_current           35
_diffrn_source_power             1.75
_diffrn_source_target            Cu
_diffrn_source_voltage           50
_exptl_absorpt_coefficient_mu    0.602
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.59148
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
CrysAlisPro, Agilent Technologies,
Version 1.171.36.20 (release 27-06-2012 CrysAlis171 .NET)
(compiled Jul 11 2012,15:38:31)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_crystal_colour            orange
_exptl_crystal_density_diffrn    1.201
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             568
_exptl_crystal_size_max          0.40
_exptl_crystal_size_mid          0.35
_exptl_crystal_size_min          0.25
_refine_diff_density_max         0.170
_refine_diff_density_min         -0.166
_refine_diff_density_rms         0.029
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.003
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     183
_refine_ls_number_reflns         2584
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.003
_refine_ls_R_factor_all          0.0379
_refine_ls_R_factor_gt           0.0355
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0648P)^2^+0.1607P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0999
_refine_ls_wR_factor_ref         0.1027
_reflns_number_gt                2406
_reflns_number_total             2584
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            J-Mater-Chem-C-2013-1-7314.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 built-in table derived from the
CIF Core dictionary named 'cif_core.dic' version 2.4.5 last updated
on 2014-11-21.

Automatic conversion script
Id: cif_fix_values 6909 2019-04-08 15:41:33Z antanas 
;
_cod_original_cell_volume        1478.99(6)
_cod_original_sg_symbol_H-M      P2(1)/c
_cod_database_code               7233551
_reflns_odcompleteness_completeness 98.74
_reflns_odcompleteness_iscentric 1
_reflns_odcompleteness_theta     68.13