Development of benzylidene-methyloxazolone based AIEgens and decipherment of their working mechanism
Jiang, Meijuan; He, Zikai; Zhang, Yilin; Sung, Herman H. Y.; Lam, Jacky W. Y.; Peng, Qian; Yan, Yongli; Wong, Kam Sing; Williams, Ian D.; Zhao, Yongsheng; Tang, Ben Zhong; Journal of Materials Chemistry C 5 (2017) 7191–; doi:10.1039/C7TC02582C

data_7236849
_publ_section_title
;
 Development of benzylidene-methyloxazolone based AIEgens and decipherment
 of their working mechanism
;
_journal_issue                   29
_journal_name_full               'Journal of Materials Chemistry C'
_journal_page_first              7191
_journal_paper_doi               10.1039/C7TC02582C
_journal_volume                  5
_journal_year                    2017
_chemical_formula_moiety         'C18 H12 N2 O2'
_chemical_formula_sum            'C18 H12 N2 O2'
_chemical_formula_weight         288.30
_chemical_name_common            BMO-PC
_chemical_name_systematic
(Z)-4'-((2-methyl-5-oxooxazol-4(5H)-ylidene)methyl)-[1,1'-biphenyl]-4-carbonitrile
_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_date             2014-11-07
_audit_creation_method
;
  Olex2 1.2-beta
  (compiled May  9 2012 12:37:22, GUI svn.r4230)
;
_audit_update_record
;
2017-05-29 deposited with the CCDC.
2017-06-22 downloaded from the CCDC.
;
_cell_angle_alpha                88.642(5)
_cell_angle_beta                 85.390(5)
_cell_angle_gamma                85.977(5)
_cell_formula_units_Z            2
_cell_length_a                   3.9036(2)
_cell_length_b                   13.2662(8)
_cell_length_c                   13.3770(9)
_cell_measurement_reflns_used    2084
_cell_measurement_temperature    99.9(4)
_cell_measurement_theta_max      73.6480
_cell_measurement_theta_min      4.6560
_cell_volume                     688.68(7)
_computing_cell_refinement
;
CrysAlisPro, Agilent Technologies,
Version 1.171.36.32 (release 02-08-2013 CrysAlis171 .NET)
(compiled Aug  2 2013,16:46:58)
;
_computing_data_collection
;
CrysAlisPro, Agilent Technologies,
Version 1.171.36.32 (release 02-08-2013 CrysAlis171 .NET)
(compiled Aug  2 2013,16:46:58)
;
_computing_data_reduction
;
CrysAlisPro, Agilent Technologies,
Version 1.171.36.32 (release 02-08-2013 CrysAlis171 .NET)
(compiled Aug  2 2013,16:46:58)
;
_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, G.M. Sheldrick, Acta Cryst.
(2008). A64, 112-122
;
_diffrn_ambient_temperature      99.9(4)
_diffrn_detector_area_resol_mean 10.3587
_diffrn_measured_fraction_theta_full 0.9843
_diffrn_measured_fraction_theta_max 0.9455
_diffrn_measurement_details
;
  1 omega   44.00  114.00   1.0000   15.0000
omega____ theta____ kappa____ phi______ frames
    -      110.5703 -111.0000  150.0000 70

  2 omega  -37.00   31.00   1.0000    5.0000
omega____ theta____ kappa____ phi______ frames
    -      -40.8203   37.0000  150.0000 68

  3 omega  -48.00   34.00   1.0000    5.0000
omega____ theta____ kappa____ phi______ frames
    -      -40.8203   37.0000  -90.0000 82

  4 omega  -68.00   36.00   1.0000    5.0000
omega____ theta____ kappa____ phi______ frames
    -      -40.8203   77.0000    0.0000 104

  5 omega   36.00   97.00   1.0000    5.0000
omega____ theta____ kappa____ phi______ frames
    -       40.8203 -125.0000 -150.0000 61

  6 omega   81.00  175.00   1.0000   15.0000
omega____ theta____ kappa____ phi______ frames
    -      110.5703   30.0000    0.0000 94

  7 omega   38.00   88.00   1.0000   15.0000
omega____ theta____ kappa____ phi______ frames
    -      110.5703  -30.0000   90.0000 50

  8 omega   56.00   87.00   1.0000   15.0000
omega____ theta____ kappa____ phi______ frames
    -      110.5703  -30.0000    0.0000 31

  9 omega   34.00   79.00   1.0000   15.0000
omega____ theta____ kappa____ phi______ frames
    -      110.5703  -30.0000 -180.0000 45

 10 omega   30.00  107.00   1.0000   15.0000
omega____ theta____ kappa____ phi______ frames
    -      110.5703  -94.0000    0.0000 77

 11 omega  117.00  172.00   1.0000   15.0000
omega____ theta____ kappa____ phi______ frames
    -      110.5703   45.0000  -90.0000 55

 12 omega   36.00   90.00   1.0000   15.0000
omega____ theta____ kappa____ phi______ frames
    -      110.5703  -30.0000  -30.0000 54

 13 omega   36.00  140.00   1.0000   15.0000
omega____ theta____ kappa____ phi______ frames
    -      110.5703  -61.0000 -180.0000 104
;
_diffrn_measurement_device       'kappa diffractometer'
_diffrn_measurement_device_type  'SuperNova, Dual, Cu at zero, Atlas'
_diffrn_measurement_method       '\w scans'
_diffrn_orient_matrix_UB_11      -0.0407595000
_diffrn_orient_matrix_UB_12      -0.0404663000
_diffrn_orient_matrix_UB_13      -0.1050867000
_diffrn_orient_matrix_UB_21      -0.2195746000
_diffrn_orient_matrix_UB_22      -0.0833765000
_diffrn_orient_matrix_UB_23      0.0474499000
_diffrn_orient_matrix_UB_31      -0.3280655000
_diffrn_orient_matrix_UB_32      0.0704794000
_diffrn_orient_matrix_UB_33      -0.0076692000
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.5418
_diffrn_reflns_av_R_equivalents  0.0130
_diffrn_reflns_av_unetI/netI     0.0261
_diffrn_reflns_limit_h_max       2
_diffrn_reflns_limit_h_min       -4
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_l_max       16
_diffrn_reflns_limit_l_min       -16
_diffrn_reflns_number            3797
_diffrn_reflns_theta_full        66.50
_diffrn_reflns_theta_max         75.23
_diffrn_reflns_theta_min         4.67
_diffrn_source                   'sealed X-ray tube'
_diffrn_source_current           0.80
_diffrn_source_power             0.040
_diffrn_source_target            Cu
_diffrn_source_voltage           50
_exptl_absorpt_coefficient_mu    0.749
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.87010
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
CrysAlisPro, Agilent Technologies,
Version 1.171.36.32 (release 02-08-2013 CrysAlis171 .NET)
(compiled Aug  2 2013,16:46:58)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.390
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             300
_exptl_crystal_preparation       ', Luminescent'
_exptl_crystal_recrystallization_method
'Re-crystallisation from solvent: dichloromethane/hexane'
_exptl_crystal_size_max          0.15
_exptl_crystal_size_mid          0.12
_exptl_crystal_size_min          0.10
_refine_diff_density_max         0.212
_refine_diff_density_min         -0.196
_refine_diff_density_rms         0.041
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.002
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     200
_refine_ls_number_reflns         2686
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.002
_refine_ls_R_factor_all          0.0417
_refine_ls_R_factor_gt           0.0362
_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^)+(0.0532P)^2^+0.1676P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0920
_refine_ls_wR_factor_ref         0.0974
_reflns_number_gt                2358
_reflns_number_total             2686
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            c7tc02582c2.cif
_cod_data_source_block           BMO_PC
_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/saulius/struct/COD-crude-data/automatic-downloads/DataCite-retrospective/RSC/depositions/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        688.69(7)
_cod_original_sg_symbol_H-M      P-1
_cod_database_code               7236849
_reflns_odcompleteness_completeness 98.43
_reflns_odcompleteness_iscentric 1
_reflns_odcompleteness_theta     68.13