Changes in the luminescence emission of α,β-unsaturated acrylonitrile derivatives: morphology, polymorphism and solvent effect
Percino, M. Judith; Cerón, Margarita; Ceballos, Paulina; Soriano-Moro, Guillermo; Rodríguez, Oscar; Chapela, Víctor M.; Castro, M. Eugenia; Bonilla-Cruz, J.; Siegler, Maxime A.; CrystEngComm 18 (2016) 7554–; doi:10.1039/C6CE01391K

data_7226334
_publ_section_title
;
 Changes in the luminescence emission of \a,\b-unsaturated acrylonitrile
 derivatives: morphology, polymorphism and solvent effect
;
_journal_issue                   39
_journal_name_full               CrystEngComm
_journal_page_first              7554
_journal_paper_doi               10.1039/C6CE01391K
_journal_volume                  18
_journal_year                    2016
_chemical_formula_moiety         'C16 H15 N3'
_chemical_formula_sum            'C16 H15 N3'
_chemical_formula_weight         249.31
_chemical_name_systematic
'(Z)-3-(4-(dimethylamino)phenyl)-2-(pyridin-4-yl)acrylonitrile '
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_Hall           '-P 2ybc'
_space_group_name_H-M_alt        'P 1 21/c 1'
_symmetry_space_group_name_Hall  '-P 2ybc'
_symmetry_space_group_name_H-M   'P 1 21/c 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
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_audit_update_record
;
2015-11-24 deposited with the CCDC.
2016-08-22 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 107.251(4)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   7.0445(2)
_cell_length_b                   17.1474(5)
_cell_length_c                   10.9776(4)
_cell_measurement_reflns_used    4968
_cell_measurement_temperature    110(2)
_cell_measurement_theta_max      72.07
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_cell_volume                     1266.39(7)
_computing_cell_refinement
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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)
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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)
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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)
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_diffrn_ambient_temperature      110(2)
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_diffrn_measurement_device_type  'SuperNova, Dual, Cu at zero, Atlas'
_diffrn_measurement_method       '\w scans'
_diffrn_radiation_monochromator  mirror
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_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54178
_diffrn_reflns_av_R_equivalents  0.0338
_diffrn_reflns_av_unetI/netI     0.0309
_diffrn_reflns_Laue_measured_fraction_full 0.999
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_diffrn_reflns_limit_k_min       -21
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_diffrn_reflns_theta_full        67.679
_diffrn_reflns_theta_max         71.896
_diffrn_reflns_theta_min         4.944
_exptl_absorpt_coefficient_mu    0.621
_exptl_absorpt_correction_T_max  0.966
_exptl_absorpt_correction_T_min  0.871
_exptl_absorpt_correction_type   analytical
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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)
Analytical numeric absorption correction using a multifaceted crystal
            model based on expressions derived by R.C. Clark & J.S. Reid.
(Clark, R. C. & Reid, J. S. (1995). Acta Cryst. A51, 887-897)
;
_exptl_crystal_colour            orange
_exptl_crystal_density_diffrn    1.308
_exptl_crystal_description       needle
_exptl_crystal_F_000             528
_exptl_crystal_preparation       Luminescent
_exptl_crystal_recrystallization_method Sublimation
_exptl_crystal_size_max          0.40
_exptl_crystal_size_mid          0.07
_exptl_crystal_size_min          0.06
_refine_diff_density_max         0.221
_refine_diff_density_min         -0.191
_refine_diff_density_rms         0.041
_refine_ls_extinction_coef       0.0030(6)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc^2^\l^3^/sin(2\q)]^-1/4^
_refine_ls_extinction_method     SHELXL
_refine_ls_goodness_of_fit_ref   1.037
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_refine_ls_matrix_type           full
_refine_ls_number_parameters     175
_refine_ls_number_reflns         2487
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.037
_refine_ls_R_factor_all          0.0446
_refine_ls_R_factor_gt           0.0393
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
;
 w=1/[\s^2^(Fo^2^)+(0.0432P)^2^+0.5733P]
 where P=(Fo^2^+2Fc^2^)/3
;
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0989
_refine_ls_wR_factor_ref         0.1034
_reflns_Friedel_coverage         0.000
_reflns_number_gt                2201
_reflns_number_total             2487
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            c6ce01391k2.cif
_cod_data_source_block           Ii
_cod_depositor_comments          'Adding full bibliography for 7226334.cif.'
_cod_database_code               7226334
_shelxl_version_number           2013-2
_shelx_res_checksum              5424