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_7236850
_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         'C17 H13 N O2'
_chemical_formula_sum            'C17 H13 N O2'
_chemical_formula_weight         263.28
_chemical_name_common            BMO-PH
_chemical_name_systematic
(Z)-4-([1,1'-biphenyl]-4-ylmethylene)-2-methyloxazol-5(4H)-one
_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     iterative
_atom_sites_solution_secondary   difmap
_audit_creation_date             2014-08-15
_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                95.859(6)
_cell_angle_beta                 102.212(6)
_cell_angle_gamma                90.885(6)
_cell_formula_units_Z            2
_cell_length_a                   7.1873(5)
_cell_length_b                   9.3467(7)
_cell_length_c                   9.6678(7)
_cell_measurement_reflns_used    2141
_cell_measurement_temperature    99.9(5)
_cell_measurement_theta_max      74.2270
_cell_measurement_theta_min      4.7640
_cell_volume                     630.99(8)
_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    'J. Appl. Cryst. (2007) 40, 786-790'
_diffrn_ambient_temperature      99.9(5)
_diffrn_detector_area_resol_mean 10.3587
_diffrn_measured_fraction_theta_full 0.9840
_diffrn_measured_fraction_theta_max 0.9474
_diffrn_measurement_details
;
  1 omega   45.00   76.00   1.0000    1.0000
omega____ theta____ kappa____ phi______ frames
    -      110.5703  -30.0000   60.0000 31

  2 omega  -47.00   35.00   1.0000    1.0000
omega____ theta____ kappa____ phi______ frames
    -      -40.8203   37.0000 -180.0000 82

  3 omega -115.00  -12.00   1.0000    1.0000
omega____ theta____ kappa____ phi______ frames
    -      -40.8203  -57.0000   30.0000 103

  4 omega  -96.00   -2.00   1.0000    1.0000
omega____ theta____ kappa____ phi______ frames
    -      -40.8203  125.0000 -150.0000 94

  5 omega -115.00  -78.00   1.0000    1.0000
omega____ theta____ kappa____ phi______ frames
    -      -40.8203 -137.0000 -154.0000 37

  6 omega   30.00  108.00   1.0000    1.0000
omega____ theta____ kappa____ phi______ frames
    -      110.5703  -94.0000  -90.0000 78

  7 omega  146.00  174.00   1.0000    1.0000
omega____ theta____ kappa____ phi______ frames
    -      110.5703   30.0000 -180.0000 28

  8 omega   93.00  143.00   1.0000    1.0000
omega____ theta____ kappa____ phi______ frames
    -      110.5703   30.0000 -180.0000 50

  9 omega   35.00   81.00   1.0000    1.0000
omega____ theta____ kappa____ phi______ frames
    -      110.5703  -30.0000 -120.0000 46

 10 omega   38.00  115.00   1.0000    1.0000
omega____ theta____ kappa____ phi______ frames
    -      110.5703 -111.0000   60.0000 77

 11 omega  115.00  174.00   1.0000    1.0000
omega____ theta____ kappa____ phi______ frames
    -      110.5703  111.0000  120.0000 59

 12 omega   43.00   98.00   1.0000    1.0000
omega____ theta____ kappa____ phi______ frames
    -      110.5703  -45.0000    0.0000 55

 13 omega   58.00  173.00   1.0000    1.0000
omega____ theta____ kappa____ phi______ frames
    -      110.5703   15.0000  -90.0000 115

 14 omega   47.00  144.00   1.0000    1.0000
omega____ theta____ kappa____ phi______ frames
    -      110.5703  -77.0000   90.0000 97
;
_diffrn_measurement_device_type  'SuperNova, Dual, Cu at zero, Atlas'
_diffrn_measurement_method       '\w scans'
_diffrn_orient_matrix_UB_11      -0.1529297000
_diffrn_orient_matrix_UB_12      -0.0152795000
_diffrn_orient_matrix_UB_13      0.0882546000
_diffrn_orient_matrix_UB_21      0.1525451000
_diffrn_orient_matrix_UB_22      0.0348541000
_diffrn_orient_matrix_UB_23      0.1381816000
_diffrn_orient_matrix_UB_31      -0.0388328000
_diffrn_orient_matrix_UB_32      0.1613836000
_diffrn_orient_matrix_UB_33      -0.0033229000
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_type           'Cu K\a'
_diffrn_radiation_wavelength     1.5418
_diffrn_reflns_av_R_equivalents  0.0125
_diffrn_reflns_av_unetI/netI     0.0180
_diffrn_reflns_limit_h_max       7
_diffrn_reflns_limit_h_min       -8
_diffrn_reflns_limit_k_max       11
_diffrn_reflns_limit_k_min       -7
_diffrn_reflns_limit_l_max       11
_diffrn_reflns_limit_l_min       -11
_diffrn_reflns_number            3320
_diffrn_reflns_theta_full        66.50
_diffrn_reflns_theta_max         67.49
_diffrn_reflns_theta_min         4.71
_diffrn_source                   'SuperNova (Cu) X-ray Source'
_exptl_absorpt_coefficient_mu    0.735
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.86856
_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    1.386
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             276
_exptl_crystal_preparation       ', Luminescent'
_exptl_crystal_recrystallization_method
'Re-crystallisation from solvent: dichloromethane/hexane'
_exptl_crystal_size_max          0.20
_exptl_crystal_size_mid          0.18
_exptl_crystal_size_min          0.18
_refine_diff_density_max         0.179
_refine_diff_density_min         -0.191
_refine_diff_density_rms         0.036
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.001
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     182
_refine_ls_number_reflns         2204
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.001
_refine_ls_R_factor_all          0.0334
_refine_ls_R_factor_gt           0.0303
_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^)+(0.0483P)^2^+0.1233P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0773
_refine_ls_wR_factor_ref         0.0798
_reflns_number_gt                2023
_reflns_number_total             2204
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            c7tc02582c2.cif
_cod_data_source_block           BMO_PH
_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_sg_symbol_H-M      P-1
_cod_database_code               7236850
_reflns_odcompleteness_completeness 98.40
_reflns_odcompleteness_iscentric 1
_reflns_odcompleteness_theta     68.13