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_7054928
_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         'C27 H23 N'
_chemical_formula_sum            'C27 H23 N'
_chemical_formula_weight         361.46
_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                 90.938(14)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   20.210(4)
_cell_length_b                   4.7596(11)
_cell_length_c                   20.150(3)
_cell_measurement_reflns_used    550
_cell_measurement_temperature    293
_cell_measurement_theta_max      69.9410
_cell_measurement_theta_min      4.3330
_cell_volume                     1938.0(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
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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    '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      293
_diffrn_detector_area_resol_mean 8.0851
_diffrn_measured_fraction_theta_full 0.905
_diffrn_measured_fraction_theta_max 0.696
_diffrn_measurement_details
;
  1 omega  -19.00    7.00   1.0000   30.0000
omega____ theta____ kappa____ phi______ frames
    -        0.0000   57.0000  -90.0000 26

  2 omega  -22.00    5.00   1.0000   30.0000
omega____ theta____ kappa____ phi______ frames
    -        0.0000   37.0000   90.0000 27

  3 omega   26.00   68.00   1.0000   30.0000
omega____ theta____ kappa____ phi______ frames
    -        0.0000   57.0000  -90.0000 42

  4 omega   24.00  120.00   1.0000  157.9500
omega____ theta____ kappa____ phi______ frames
    -       54.0000   77.0000    0.0000 96

  5 omega   72.00  110.00   1.0000  157.9500
omega____ theta____ kappa____ phi______ frames
    -       54.0000   57.0000  -90.0000 38

  6 omega  -11.00   20.00   1.0000  157.9500
omega____ theta____ kappa____ phi______ frames
    -       54.0000  -77.0000 -120.0000 31

  7 omega   26.00   61.00   1.0000  157.9500
omega____ theta____ kappa____ phi______ frames
    -       54.0000 -125.0000  -30.0000 35

  8 omega   46.00   96.00   1.0000  157.9500
omega____ theta____ kappa____ phi______ frames
    -      108.0000  -50.0000  -90.0000 50

  9 omega   42.00   92.00   1.0000  157.9500
omega____ theta____ kappa____ phi______ frames
    -      108.0000  -25.0000  -90.0000 50

 10 omega  102.00  174.00   1.0000  157.9500
omega____ theta____ kappa____ phi______ frames
    -      108.0000  111.0000  150.0000 72

 11 omega  109.00  167.00   1.0000  157.9500
omega____ theta____ kappa____ phi______ frames
    -      108.0000  111.0000   30.0000 58

 12 omega   50.00   75.00   1.0000  157.9500
omega____ theta____ kappa____ phi______ frames
    -      108.0000  -25.0000 -150.0000 25

;
_diffrn_measurement_device       Area
_diffrn_measurement_device_type  'SuperNova, Dual, Cu at zero, Eos'
_diffrn_measurement_method       '\w scans'
_diffrn_orient_matrix_UB_11      0.0575866000
_diffrn_orient_matrix_UB_12      -0.1372573000
_diffrn_orient_matrix_UB_13      0.0391234000
_diffrn_orient_matrix_UB_21      0.0284821000
_diffrn_orient_matrix_UB_22      0.2931581000
_diffrn_orient_matrix_UB_23      0.0158117000
_diffrn_orient_matrix_UB_31      -0.0410377000
_diffrn_orient_matrix_UB_32      0.0119015000
_diffrn_orient_matrix_UB_33      0.0637022000
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_source         'SuperNova (Cu) X-ray Source'
_diffrn_radiation_type           'Cu K\a'
_diffrn_radiation_wavelength     1.54184
_diffrn_reflns_av_R_equivalents  0.032
_diffrn_reflns_av_unetI/netI     0.0710
_diffrn_reflns_limit_h_max       22
_diffrn_reflns_limit_h_min       -20
_diffrn_reflns_limit_k_max       4
_diffrn_reflns_limit_k_min       -5
_diffrn_reflns_limit_l_max       24
_diffrn_reflns_limit_l_min       -17
_diffrn_reflns_number            3825
_diffrn_reflns_theta_full        25.100
_diffrn_reflns_theta_max         70.841
_diffrn_reflns_theta_min         4.376
_exptl_absorpt_coefficient_mu    0.540
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.01413
_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            colourless
_exptl_crystal_density_diffrn    1.239
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prism
_exptl_crystal_F_000             767.995
_exptl_crystal_size_max          0.120
_exptl_crystal_size_mid          0.050
_exptl_crystal_size_min          0.020
_refine_diff_density_max         0.36
_refine_diff_density_min         -0.36
_refine_ls_extinction_method     None
_refine_ls_goodness_of_fit_ref   1.0365
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     253
_refine_ls_number_reflns         1306
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.1535
_refine_ls_R_factor_gt           0.0918
_refine_ls_shift/su_max          0.0001689
_refine_ls_shift/su_mean         0.0000319
_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: 
 23.2 13.5 18.4 7.31 -0.308 
;
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_all         0.1505
_refine_ls_wR_factor_gt          0.0952
_refine_ls_wR_factor_ref         0.0952
_reflns_limit_h_max              22
_reflns_limit_h_min              -20
_reflns_limit_k_max              5
_reflns_limit_k_min              0
_reflns_limit_l_max              24
_reflns_limit_l_min              0
_reflns_number_gt                1306
_reflns_number_total             2599
_reflns_threshold_expression     I>2.0\s(I)
_oxford_diffrn_Wilson_B_factor   0.00
_oxford_diffrn_Wilson_scale      0.00
_oxford_refine_ls_r_factor_ref   0.0918
_oxford_refine_ls_scale          5.24(3)
_oxford_reflns_number_all        2599
_oxford_reflns_threshold_expression_ref I>2.0\s(I)
_cod_data_source_file            c5nj01052g1.cif
_cod_data_source_block           10
_cod_depositor_comments
'Adding full bibliography for 7054919--7054928.cif.'
_cod_original_cell_volume        1938.0(3)
_cod_original_sg_symbol_H-M      'P 21/c '
_cod_database_code               7054928
_cell_oxdiff_length_a            20.211(3)
_cell_oxdiff_length_b            4.7560(9)
_cell_oxdiff_length_c            20.164(4)
_cell_oxdiff_angle_alpha         90.056(16)
_cell_oxdiff_angle_beta          90.877(15)
_cell_oxdiff_angle_gamma         89.900(13)
_cell_oxdiff_volume              1938.0(6)
_montpellier_reflns_maxres       0.96
_montpellier_reflns_completeness_maxres 75.89
_montpellier_reflns_redundancy_maxres 1.54