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_7054925
_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         'C25 H23 N'
_chemical_formula_sum            'C25 H23 N'
_chemical_formula_weight         337.44
_space_group_IT_number           2
_symmetry_cell_setting           triclinic
_symmetry_space_group_name_Hall  '-P 1'
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_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                73.643(3)
_cell_angle_beta                 73.317(3)
_cell_angle_gamma                89.653(3)
_cell_formula_units_Z            2
_cell_length_a                   8.2148(3)
_cell_length_b                   9.5771(3)
_cell_length_c                   12.8008(5)
_cell_measurement_reflns_used    9040
_cell_measurement_temperature    175
_cell_measurement_theta_max      37.0600
_cell_measurement_theta_min      4.2760
_cell_volume                     922.58(6)
_computing_cell_refinement
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CrysAlisPro, Agilent Technologies,
Version 1.171.36.24 (release 03-12-2012 CrysAlis171 .NET)
(compiled Dec  3 2012,18:21:49)
;
_computing_data_collection
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CrysAlisPro, Agilent Technologies,
Version 1.171.36.24 (release 03-12-2012 CrysAlis171 .NET)
(compiled Dec  3 2012,18:21:49)
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_computing_data_reduction
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CrysAlisPro, Agilent Technologies,
Version 1.171.36.24 (release 03-12-2012 CrysAlis171 .NET)
(compiled Dec  3 2012,18:21:49)
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_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 0.996
_diffrn_measured_fraction_theta_max 0.966
_diffrn_measurement_details
;
  1 omega   77.00  108.00   1.0000   12.1100
omega____ theta____ kappa____ phi______ frames
    -       38.0125  179.0000  -60.0000 31

  2 omega    9.00   44.00   1.0000   12.1100
omega____ theta____ kappa____ phi______ frames
    -       38.0125   77.0000   90.0000 35

  3 omega   74.00  101.00   1.0000   12.1100
omega____ theta____ kappa____ phi______ frames
    -       38.0125   77.0000   90.0000 27

  4 omega   43.00  105.00   1.0000   12.1100
omega____ theta____ kappa____ phi______ frames
    -       38.0125   38.0000 -120.0000 62

  5 omega   62.00   99.00   1.0000   12.1100
omega____ theta____ kappa____ phi______ frames
    -       38.0125   38.0000  -30.0000 37

  6 omega    4.00   99.00   1.0000   12.1100
omega____ theta____ kappa____ phi______ frames
    -       38.0125 -130.0000  -40.0000 95

  7 omega   16.00   95.00   1.0000   12.1100
omega____ theta____ kappa____ phi______ frames
    -       38.0125   41.0000  105.0000 79

  8 omega   10.00   99.00   1.0000   12.1100
omega____ theta____ kappa____ phi______ frames
    -       38.0125   77.0000  150.0000 89

  9 omega   34.00  111.00   1.0000   12.1100
omega____ theta____ kappa____ phi______ frames
    -       38.0125  179.0000   90.0000 77

 10 omega    8.00  108.00   1.0000   12.1100
omega____ theta____ kappa____ phi______ frames
    -       38.0125   77.0000  -30.0000 100

 11 omega    8.00  108.00   1.0000   12.1100
omega____ theta____ kappa____ phi______ frames
    -       38.0125   77.0000 -120.0000 100

 12 omega  -34.00   64.00   1.0000   12.1100
omega____ theta____ kappa____ phi______ frames
    -       38.0125  -38.0000 -180.0000 98

 13 omega  -34.00   64.00   1.0000   12.1100
omega____ theta____ kappa____ phi______ frames
    -       38.0125  -38.0000  -60.0000 98

 14 omega -115.00  -53.00   1.0000   12.1100
omega____ theta____ kappa____ phi______ frames
    -      -38.7938  179.0000   30.0000 62

 15 omega  -39.00   -3.00   1.0000   12.1100
omega____ theta____ kappa____ phi______ frames
    -      -38.7938  -88.0000   38.0000 36

 16 omega -115.00  -53.00   1.0000   12.1100
omega____ theta____ kappa____ phi______ frames
    -      -38.7938  179.0000  -30.0000 62

 17 omega    8.00  108.00   1.0000   12.1100
omega____ theta____ kappa____ phi______ frames
    -       38.0125   77.0000  150.0000 100

 18 omega  -34.00   64.00   1.0000   12.1100
omega____ theta____ kappa____ phi______ frames
    -       38.0125  -38.0000   60.0000 98

 19 omega   13.00  110.00   1.0000   12.1100
omega____ theta____ kappa____ phi______ frames
    -       38.0125   38.0000   90.0000 97

 20 omega -115.00  -53.00   1.0000   12.1100
omega____ theta____ kappa____ phi______ frames
    -      -38.7938  179.0000 -150.0000 62

;
_diffrn_measurement_device       Area
_diffrn_measurement_device_type  'Xcalibur, Sapphire3, Gemini'
_diffrn_measurement_method       '\w scans'
_diffrn_orient_matrix_UB_11      0.0320918000
_diffrn_orient_matrix_UB_12      -0.0645528000
_diffrn_orient_matrix_UB_13      0.0274408000
_diffrn_orient_matrix_UB_21      0.0809611000
_diffrn_orient_matrix_UB_22      0.0384584000
_diffrn_orient_matrix_UB_23      -0.0152219000
_diffrn_orient_matrix_UB_31      -0.0247120000
_diffrn_orient_matrix_UB_32      0.0189888000
_diffrn_orient_matrix_UB_33      0.0517777000
_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  0.029
_diffrn_reflns_av_unetI/netI     0.0414
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_k_min       -15
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_diffrn_reflns_limit_l_min       -21
_diffrn_reflns_number            45049
_diffrn_reflns_theta_full        35.138
_diffrn_reflns_theta_max         37.381
_diffrn_reflns_theta_min         4.278
_exptl_absorpt_coefficient_mu    0.070
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.98425
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
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CrysAlisPro, Agilent Technologies,
Version 1.171.36.24 (release 03-12-2012 CrysAlis171 .NET)
(compiled Dec  3 2012,18:21:49)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.215
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prism
_exptl_crystal_F_000             360
_exptl_crystal_size_max          0.400
_exptl_crystal_size_mid          0.250
_exptl_crystal_size_min          0.200
_refine_diff_density_max         0.51
_refine_diff_density_min         -0.20
_refine_ls_extinction_method     None
_refine_ls_goodness_of_fit_ref   1.0521
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
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_refine_ls_number_reflns         6335
_refine_ls_number_restraints     18
_refine_ls_R_factor_all          0.0941
_refine_ls_R_factor_gt           0.0630
_refine_ls_shift/su_max          0.0006980
_refine_ls_shift/su_mean         0.0000403
_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: 
 8.83 1.84 5.45 -0.392 -1.72 
;
_refine_ls_weighting_scheme      calc
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_reflns_limit_k_min              -15
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_reflns_limit_l_min              0
_reflns_number_gt                6335
_reflns_number_total             9316
_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   0.0630
_oxford_refine_ls_scale          8.426(15)
_oxford_reflns_number_all        9316
_oxford_reflns_threshold_expression_ref I>2.0\s(I)
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_cod_depositor_comments
'Adding full bibliography for 7054919--7054928.cif.'
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_cod_database_code               7054925
_cell_oxdiff_length_a            8.2073(3)
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_cell_oxdiff_length_c            12.7910(4)
_cell_oxdiff_angle_alpha         73.613(3)
_cell_oxdiff_angle_beta          73.308(3)
_cell_oxdiff_angle_gamma         89.655(3)
_cell_oxdiff_volume              920.28(5)
_montpellier_reflns_maxres       0.58
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_montpellier_reflns_redundancy_maxres 4.84