Solution and solid-state fluorescence emission from cyanostyrene molecules with multiple nitrogen atoms.
Chen, Yang; Sahoo, Smruti Ranjan; Baryshnikov, Glib V.; Gao, Lei; Zhu, Zhijia; Wu, Hongwei; Physical chemistry chemical physics : PCCP 26 (2024) 26816–26822; doi:10.1039/d4cp03297g

data_1572815
_publ_section_title
;
 Solution and solid-state fluorescence emission from cyanostyrene
 molecules with multiple nitrogen atoms.
;
_journal_issue                   42
_journal_name_full               'Physical chemistry chemical physics : PCCP'
_journal_page_first              26816
_journal_page_last               26822
_journal_paper_doi               10.1039/d4cp03297g
_journal_volume                  26
_journal_year                    2024
_chemical_formula_moiety         'H2 O, C19 H12 N4'
_chemical_formula_sum            'C19 H14 N4 O'
_chemical_formula_weight         314.34
_chemical_name_systematic        1
_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'
_atom_sites_solution_hydrogens   mixed
_atom_sites_solution_primary     iterative
_audit_creation_date             2023-07-28
_audit_creation_method
;
Olex2 1.2
(compiled 2018.05.29 svn.r3508 for OlexSys, GUI svn.r5506)
;
_audit_update_record
;
2024-05-16 deposited with the CCDC.	2024-10-08 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 104.078(7)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   10.8369(8)
_cell_length_b                   7.3671(7)
_cell_length_c                   20.0273(14)
_cell_measurement_reflns_used    7104
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      68.1980
_cell_measurement_theta_min      2.2310
_cell_volume                     1550.9(2)
_computing_cell_refinement       'CrysAlisPro 1.171.41.89a (Rigaku OD, 2020)'
_computing_data_collection       'CrysAlisPro 1.171.41.89a (Rigaku OD, 2020)'
_computing_data_reduction        'CrysAlisPro 1.171.41.89a (Rigaku OD, 2020)'
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'ShelXL (Sheldrick, 2015)'
_computing_structure_solution    'olex2.solve (Bourhis et al., 2015)'
_diffrn_ambient_temperature      293
_diffrn_detector                 'Hybrid Pixel Array Detector'
_diffrn_detector_area_resol_mean 10.0000
_diffrn_measured_fraction_theta_full 0.987
_diffrn_measured_fraction_theta_max 0.984
_diffrn_measurement_details
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  t~exp~   \w     \q     \k     \f   Frames
  1  \w     35.00  66.00   0.50    0.50    --   41.80 -77.00 -30.00   62
  2  \w    -36.00  32.00   0.50    0.50    --   41.80 -82.00 -60.00  136
  3  \w     23.00  95.00   0.50    0.50    --   41.80  65.00   0.00  144
  4  \w     11.00  62.00   0.50    0.50    --   41.80 -65.00-180.00  102
  5  \w     36.00  63.00   0.50    0.50    --   41.80 -65.00  60.00   54
  6  \w     42.00  68.00   0.50    0.50    --   41.80 -82.00 -60.00   52
  7  \w     32.00  69.00   0.50    0.50    --   41.80 -82.00-180.00   74
  8  \w    -47.00  -9.00   0.50    0.50    --   41.80 -77.00-120.00   76
  9  \w     85.00 111.00   0.50    0.50    --   41.80  65.00 -30.00   52
 10  \w      7.00  61.00   0.50    0.50    --   41.80 -77.00-120.00  108
 11  \w    -39.00 -13.00   0.50    0.50    --   41.80 -77.00 -30.00   52
 12  \w    -48.00  32.00   0.50    0.50    --   41.80 -77.00 120.00  160
 13  \w     25.00  79.00   0.50    0.50    --   41.80  65.00 -30.00  108
 14  \w    -46.00  29.00   0.50    0.50    --   41.80 -65.00  60.00  150
 15  \w    -48.00 -14.00   0.50    0.50    --   41.80 -54.00   0.00   68
 16  \w     93.00 129.00   0.50    0.50    --   41.80  54.00-150.00   72
 17  \w     19.00  45.00   0.50    0.50    --   41.80 -54.00   0.00   52
 18  \w     15.00  82.00   0.50    0.50    --   41.80  54.00-150.00  134
 19  \w     26.00  69.00   0.50    0.50    --   41.80 -82.00 120.00   86
 20  \w    -25.00   0.00   0.50    0.50    --   41.80 -82.00 120.00   50
 21  \w     17.00 168.00   0.50    0.50    --   93.70  25.00-150.00  302
 22  \w     12.00 118.00   0.50    0.50    --   93.70 -82.00  60.00  212
 23  \w     42.00 121.00   0.50    0.50    --   93.70 -59.00 150.00  158
 24  \w     65.00  97.00   0.50    0.50    --   93.70 -82.00-120.00   64
 25  \w      6.00 116.00   0.50    0.50    --   93.70 -82.00 -60.00  220
 26  \w     66.00  91.00   0.50    0.50    --   93.70 -82.00 120.00   50
 27  \w     72.00  98.00   0.50    0.50    --   93.70 -82.00 150.00   52
 28  \w     68.00  94.00   0.50    0.50    --   93.70 -82.00   0.00   52
 29  \w     80.00 105.00   0.50    0.50    --   93.70 -82.00 -30.00   50
 30  \w     32.00  66.00   0.50    0.50    --   93.70 -82.00   0.00   68
 31  \w     91.00 183.00   0.50    0.50    --   93.70   8.00 120.00  184
 32  \w     33.00  63.00   0.50    0.50    --   93.70 -82.00 -30.00   60
 33  \w     68.00  94.00   0.50    0.50    --   93.70 -82.00 -90.00   52
 34  \w     36.00 104.00   0.50    0.50    --   93.70 -82.00  90.00  136
 35  \w     13.00 116.00   0.50    0.50    --   93.70 -33.00 -90.00  206
 36  \w     75.00 104.00   0.50    0.50    --   93.70 -82.00-180.00   58
 37  \w      5.00 110.00   0.50    0.50    --   93.70 -50.00  60.00  210
 38  \w      5.00  49.00   0.50    0.50    --   93.70 -68.00 -90.00   88
 39  \w      4.00  42.00   0.50    0.50    --   93.70   8.00 120.00   76
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'XtaLAB Pro II AFC12 (RINC): Kappa single'
_diffrn_measurement_method       '\w scans'
_diffrn_orient_matrix_type
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      -0.1392256000
_diffrn_orient_matrix_UB_12      -0.0191655000
_diffrn_orient_matrix_UB_13      0.0047765000
_diffrn_orient_matrix_UB_21      -0.0459749000
_diffrn_orient_matrix_UB_22      0.0595965000
_diffrn_orient_matrix_UB_23      -0.0757531000
_diffrn_orient_matrix_UB_31      -0.0005350000
_diffrn_orient_matrix_UB_32      -0.1993828000
_diffrn_orient_matrix_UB_33      -0.0230300000
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54184
_diffrn_reflns_av_R_equivalents  0.0829
_diffrn_reflns_av_unetI/netI     0.0423
_diffrn_reflns_Laue_measured_fraction_full 0.987
_diffrn_reflns_Laue_measured_fraction_max 0.984
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_k_max       6
_diffrn_reflns_limit_k_min       -8
_diffrn_reflns_limit_l_max       24
_diffrn_reflns_limit_l_min       -23
_diffrn_reflns_number            11198
_diffrn_reflns_point_group_measured_fraction_full 0.987
_diffrn_reflns_point_group_measured_fraction_max 0.984
_diffrn_reflns_theta_full        67.684
_diffrn_reflns_theta_max         67.904
_diffrn_reflns_theta_min         4.206
_diffrn_source                   'micro-focus sealed X-ray tube'
_diffrn_source_type              'Rigaku (Cu) X-ray Source'
_exptl_absorpt_coefficient_mu    0.700
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.56416
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
CrysAlisPro 1.171.41.89a (Rigaku Oxford Diffraction, 2020)
Empirical absorption correction using spherical harmonics,
implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_crystal_colour            'clear light colourless'
_exptl_crystal_colour_lustre     clear
_exptl_crystal_colour_modifier   light
_exptl_crystal_colour_primary    colourless
_exptl_crystal_density_diffrn    1.346
_exptl_crystal_description       block
_exptl_crystal_F_000             656
_exptl_crystal_size_max          0.05
_exptl_crystal_size_mid          0.04
_exptl_crystal_size_min          0.03
_refine_diff_density_max         0.533
_refine_diff_density_min         -0.687
_refine_diff_density_rms         0.170
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.116
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     220
_refine_ls_number_reflns         2766
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.116
_refine_ls_R_factor_all          0.0762
_refine_ls_R_factor_gt           0.0728
_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^)+(0.1195P)^2^+0.1310P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1746
_refine_ls_wR_factor_ref         0.1791
_reflns_Friedel_coverage         0.000
_reflns_number_gt                2446
_reflns_number_total             2766
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            d4cp03297g2.cif
_cod_data_source_block           3
_cod_depositor_comments
'Adding full bibliography for 1572814--1572815.cif.'
_cod_database_code               1572815
_shelx_shelxl_version_number     2018/3
_shelx_estimated_absorpt_t_max   0.979
_shelx_estimated_absorpt_t_min   0.966
_diffrn_oxdiff_digest_frames
;
014adcc9efc15c2ee6a647e0c73b9f25130003076ed
;
_diffrn_oxdiff_digest_hkl
;
01eab1ea960da7255b84b931c8cbb7054c99b3
;
_reflns_odcompleteness_completeness 99.30
_reflns_odcompleteness_iscentric 1
_reflns_odcompleteness_theta     66.97
_olex2_refinement_description
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All N(H) groups
 At 1.5 times of:
  All O(H,H) groups
2.a Free rotating group:
 O1(H1A,H1B)
2.b Aromatic/amide H refined with riding coordinates:
 N4(H4), C7(H7), C10(H10), C6(H6), C9(H9), C3(H3), C19(H19), C2(H2), C1(H1),
 C16(H16), C17(H17), C18(H18)
;
_shelx_res_checksum              83219
_shelx_hkl_checksum              32086
_olex2_submission_special_instructions 'No special instructions were received'
_oxdiff_exptl_absorpt_empirical_details
;
Empirical correction (ABSPACK) includes:
- Absorption correction using spherical harmonics
- Frame scaling
;
_oxdiff_exptl_absorpt_empirical_full_max 3.300
_oxdiff_exptl_absorpt_empirical_full_min 0.380