Molecular amorphous glasses toward large azomethine crystals with aggregation-induced emission
Marin, Luminita; van der Lee, Arie; Shova, Sergiu; Arvinte, Adina; Barboiu, Mihail; New J. Chem. 39 (2015) 6404–; doi:10.1039/C5NJ01052G

data_7054920
_publ_section_title
;
 Molecular amorphous glasses toward large azomethine crystals with
 aggregation-induced emission
;
_journal_issue                   8
_journal_name_full               'New J. Chem.'
_journal_page_first              6404
_journal_paper_doi               10.1039/C5NJ01052G
_journal_volume                  39
_journal_year                    2015
_chemical_formula_moiety         'C18 H21 N O2'
_chemical_formula_sum            'C18 H21 N O2'
_chemical_formula_weight         283.36
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2ybc'
_symmetry_space_group_name_H-M   'P 1 21/c 1'
_atom_sites_solution_hydrogens   difmap
_atom_sites_solution_primary     iterative
_audit_update_record
;
2015-06-05 deposited with the CCDC.
2015-06-10 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 107.107(5)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   9.1728(5)
_cell_length_b                   13.3311(5)
_cell_length_c                   13.1709(6)
_cell_measurement_reflns_used    5568
_cell_measurement_temperature    175
_cell_measurement_theta_max      37.4711
_cell_measurement_theta_min      4.4171
_cell_volume                     1539.33(13)
_computing_cell_refinement
;
CrysAlisPro, Agilent Technologies,
Version 1.171.35.11 (release 16-05-2011 CrysAlis171 .NET)
(compiled May 16 2011,17:55:39)
;
_computing_data_collection
;
CrysAlisPro, Agilent Technologies,
Version 1.171.35.11 (release 16-05-2011 CrysAlis171 .NET)
(compiled May 16 2011,17:55:39)
;
_computing_data_reduction
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CrysAlisPro, Agilent Technologies,
Version 1.171.35.11 (release 16-05-2011 CrysAlis171 .NET)
(compiled May 16 2011,17:55:39)
;
_computing_molecular_graphics    'CAMERON (Watkin et al., 1996)'
_computing_publication_material  'CRYSTALS (Betteridge et al., 2003)'
_computing_structure_refinement  'CRYSTALS (Betteridge et al., 2003)'
_computing_structure_solution    'Superflip (Palatinus & Chapuis, 2007)'
_diffrn_ambient_temperature      175
_diffrn_detector_area_resol_mean 16.0143
_diffrn_measured_fraction_theta_full 0.997
_diffrn_measured_fraction_theta_max 0.966
_diffrn_measurement_details
;
  1 omega   48.00  113.00   1.0000   12.1000
omega____ theta____ kappa____ phi______ frames
    -       38.0125  179.0000  -30.0000 65

  2 omega  -29.00   -3.00   1.0000   12.1000
omega____ theta____ kappa____ phi______ frames
    -       38.0125  -38.0000  -90.0000 26

  3 omega   10.00  105.00   1.0000   12.1000
omega____ theta____ kappa____ phi______ frames
    -       38.0125   77.0000   30.0000 95

  4 omega  -35.00  104.00   1.0000   12.1000
omega____ theta____ kappa____ phi______ frames
    -       38.0125    0.0000  -90.0000 139

  5 omega   30.00   57.00   1.0000   12.1000
omega____ theta____ kappa____ phi______ frames
    -       38.0125  -38.0000  -90.0000 27

  6 omega  -92.00  -60.00   1.0000   12.1000
omega____ theta____ kappa____ phi______ frames
    -      -38.7938  179.0000  -30.0000 32

  7 omega  -81.00  -53.00   1.0000   12.1000
omega____ theta____ kappa____ phi______ frames
    -      -38.7938  179.0000   90.0000 28

  8 omega  -89.00  -30.00   1.0000   12.1000
omega____ theta____ kappa____ phi______ frames
    -      -38.7938  139.0000  -35.0000 59

  9 omega -104.00  -75.00   1.0000   12.1000
omega____ theta____ kappa____ phi______ frames
    -      -38.7938  139.0000   96.0000 29

 10 omega -115.00  -62.00   1.0000   12.1000
omega____ theta____ kappa____ phi______ frames
    -      -38.7938  179.0000   30.0000 53

 11 omega    8.00  108.00   1.0000   12.1000
omega____ theta____ kappa____ phi______ frames
    -       38.0125   77.0000  120.0000 100

 12 omega    8.00  108.00   1.0000   12.1000
omega____ theta____ kappa____ phi______ frames
    -       38.0125   77.0000 -150.0000 100

 13 omega  -34.00    2.00   1.0000   12.1000
omega____ theta____ kappa____ phi______ frames
    -       38.0125  -38.0000   90.0000 36

 14 omega   13.00  110.00   1.0000   12.1000
omega____ theta____ kappa____ phi______ frames
    -       38.0125   38.0000  -30.0000 97

;
_diffrn_measurement_device       Area
_diffrn_measurement_device_type  'Xcalibur, Sapphire3, Gemini'
_diffrn_measurement_method       '\w scans'
_diffrn_orient_matrix_UB_11      0.0065128000
_diffrn_orient_matrix_UB_12      0.0219029000
_diffrn_orient_matrix_UB_13      -0.0475599000
_diffrn_orient_matrix_UB_21      -0.0049570000
_diffrn_orient_matrix_UB_22      0.0484705000
_diffrn_orient_matrix_UB_23      0.0209443000
_diffrn_orient_matrix_UB_31      0.0804830000
_diffrn_orient_matrix_UB_32      0.0012568000
_diffrn_orient_matrix_UB_33      0.0217900000
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'Enhance (Mo) X-ray Source'
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.060
_diffrn_reflns_av_unetI/netI     0.1572
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_k_max       22
_diffrn_reflns_limit_k_min       -22
_diffrn_reflns_limit_l_max       22
_diffrn_reflns_limit_l_min       -22
_diffrn_reflns_number            45278
_diffrn_reflns_theta_full        34.931
_diffrn_reflns_theta_max         37.560
_diffrn_reflns_theta_min         4.426
_exptl_absorpt_coefficient_mu    0.079
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.99460
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
CrysAlisPro, Agilent Technologies,
Version 1.171.35.11 (release 16-05-2011 CrysAlis171 .NET)
(compiled May 16 2011,17:55:39)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.223
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prism
_exptl_crystal_F_000             608.000
_exptl_crystal_size_max          0.550
_exptl_crystal_size_mid          0.500
_exptl_crystal_size_min          0.300
_refine_diff_density_max         0.46
_refine_diff_density_min         -0.28
_refine_ls_extinction_method     None
_refine_ls_goodness_of_fit_ref   0.9423
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     218
_refine_ls_number_reflns         3132
_refine_ls_number_restraints     28
_refine_ls_R_factor_all          0.0719
_refine_ls_R_factor_gt           0.0629
_refine_ls_shift/su_max          0.0078854
_refine_ls_shift/su_mean         0.0004914
_refine_ls_structure_factor_coef F
_refine_ls_weighting_details
;
 Method, part 1, Chebychev polynomial, (Watkin, 1994, Prince, 1982)
 [weight] = 1.0/[A~0~*T~0~(x)+A~1~*T~1~(x) ... +A~n-1~]*T~n-1~(x)]
 where A~i~ are the Chebychev coefficients listed below and x= Fcalc/Fmax
 Method = Robust Weighting (Prince, 1982)
 W = [weight] * [1-(deltaF/6*sigmaF)^2^]^2^
 A~i~ are:
 40.9 51.8 43.8 20.5 4.83
;
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_all         0.0609
_refine_ls_wR_factor_gt          0.0599
_refine_ls_wR_factor_ref         0.0599
_reflns_limit_h_max              14
_reflns_limit_h_min              -15
_reflns_limit_k_max              22
_reflns_limit_k_min              0
_reflns_limit_l_max              22
_reflns_limit_l_min              0
_reflns_number_gt                3132
_reflns_number_total             7870
_reflns_threshold_expression     I>2.0\s(I)
_oxford_diffrn_Wilson_B_factor   1.17
_oxford_diffrn_Wilson_scale      0.06
_oxford_refine_ls_r_factor_ref   0.0629
_oxford_refine_ls_scale          5.299(18)
_oxford_reflns_number_all        3552
_oxford_reflns_threshold_expression_ref I>2.0\s(I)
_cod_data_source_file            c5nj01052g1.cif
_cod_data_source_block           6
_cod_depositor_comments
'Adding full bibliography for 7054919--7054928.cif.'
_cod_original_sg_symbol_H-M      'P 21/c '
_cod_database_code               7054920
_cell_oxdiff_length_a            9.1732(3)
_cell_oxdiff_length_b            13.3316(5)
_cell_oxdiff_length_c            13.1691(5)
_cell_oxdiff_angle_alpha         90.003(3)
_cell_oxdiff_angle_beta          107.096(3)
_cell_oxdiff_angle_gamma         90.044(3)
_cell_oxdiff_volume              1539.33(10)
_montpellier_reflns_maxres       0.58
_montpellier_reflns_completeness_maxres 96.63
_montpellier_reflns_redundancy_maxres 5.66