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_1572814
_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         'C15 H9 Cl N4'
_chemical_formula_sum            'C15 H9 Cl N4'
_chemical_formula_weight         280.71
_chemical_name_systematic        1
_space_group_crystal_system      monoclinic
_space_group_IT_number           15
_space_group_name_Hall           '-I 2ya'
_space_group_name_H-M_alt        'I 1 2/a 1'
_atom_sites_solution_hydrogens   geom
_audit_creation_date             2024-03-17
_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                 95.209(5)
_cell_angle_gamma                90
_cell_formula_units_Z            8
_cell_length_a                   13.6775(8)
_cell_length_b                   7.0104(3)
_cell_length_c                   26.4013(12)
_cell_measurement_reflns_used    3029
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      66.6310
_cell_measurement_theta_min      3.3760
_cell_volume                     2521.0(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    'SHELXT 2014/5 (Sheldrick, 2014)'
_diffrn_ambient_temperature      293
_diffrn_detector                 'Hybrid Pixel Array Detector'
_diffrn_detector_area_resol_mean 10.0000
_diffrn_measured_fraction_theta_full 0.981
_diffrn_measured_fraction_theta_max 0.968
_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     33.00  72.00   0.50    0.80    --   42.30 -43.00-180.00   78
  2  \w    -46.00 -14.00   0.50    0.80    --   42.30 -65.00 120.00   64
  3  \w     34.00  70.00   0.50    0.80    --   42.30 -82.00 -30.00   72
  4  \w     12.00  69.00   0.50    0.80    --   42.30 -82.00-120.00  114
  5  \w     57.00  93.00   0.50    0.80    --   42.30  82.00 -60.00   72
  6  \w    -10.00  20.00   0.50    0.80    --   42.30 -65.00 120.00   60
  7  \w    -13.00  12.00   0.50    0.80    --   42.30 -77.00   0.00   50
  8  \w    -43.00 -17.00   0.50    0.80    --   42.30 -77.00   0.00   52
  9  \w    -47.00  63.00   0.50    0.80    --   42.30 -82.00 120.00  220
 10  \w    -24.00  37.00   0.50    0.80    --   42.30 -65.00  30.00  122
 11  \w     96.00 127.00   0.50    0.80    --   42.30  82.00 -60.00   62
 12  \w    -44.00  12.00   0.50    0.80    --   42.30 -43.00-180.00  112
 13  \w     29.00  54.00   0.50    0.80    --   42.30  82.00 -60.00   50
 14  \w     32.00  66.00   0.50    0.80    --   42.30 -65.00 120.00   68
 15  \w     55.00 131.00   0.50    0.80    --   42.30  65.00  30.00  152
 16  \w     34.00  67.00   0.50    0.80    --   42.30 -77.00   0.00   66
 17  \w     20.00  45.00   0.50    0.80    --   42.30  65.00 -90.00   50
 18  \w     18.00  47.00   0.50    0.80    --   42.30  65.00  30.00   58
 19  \w      6.00  65.00   0.50    1.00    --   93.70 -82.00 -90.00  118
 20  \w      5.00 121.00   0.50    1.00    --   93.70 -82.00-120.00  232
 21  \w      4.00  99.00   0.50    1.00    --   93.70 -82.00 -30.00  190
 22  \w     19.00  93.00   0.50    1.00    --   93.70 -82.00-180.00  148
 23  \w     25.00  93.00   0.50    1.00    --   93.70 -82.00  60.00  136
 24  \w    151.00 176.00   0.50    1.00    --   93.70  33.00  60.00   50
 25  \w     62.00 183.00   0.50    1.00    --   93.70  33.00-180.00  242
 26  \w     88.00 183.00   0.50    1.00    --   93.70  33.00 120.00  190
 27  \w    120.00 146.00   0.50    1.00    --   93.70  33.00  60.00   52
 28  \w    114.00 182.00   0.50    1.00    --   93.70  77.00 -30.00  136
 29  \w     72.00 112.00   0.50    1.00    --   93.70 -82.00  90.00   80
 30  \w     99.00 124.00   0.50    1.00    --   93.70 -33.00-180.00   50
 31  \w     19.00  94.00   0.50    1.00    --   93.70 -82.00 -60.00  150
 32  \w    102.00 127.00   0.50    1.00    --   93.70  68.00 -90.00   50
 33  \w     94.00 183.00   0.50    1.00    --   93.70  42.00-120.00  178
 34  \w     61.00  96.00   0.50    1.00    --   93.70 -82.00-150.00   70
 35  \w     21.00  91.00   0.50    1.00    --   93.70 -82.00   0.00  140
 36  \w     64.00  92.00   0.50    1.00    --   93.70 -82.00 150.00   56
 37  \w      6.00 110.00   0.50    1.00    --   93.70 -59.00  60.00  208
 38  \w      4.00  93.00   0.50    1.00    --   93.70 -82.00  30.00  178
 39  \w      7.00  33.00   0.50    1.00    --   93.70 -33.00-180.00   52
;
_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      0.0101714000
_diffrn_orient_matrix_UB_12      -0.1202270000
_diffrn_orient_matrix_UB_13      0.0490396000
_diffrn_orient_matrix_UB_21      -0.0443032000
_diffrn_orient_matrix_UB_22      0.1646317000
_diffrn_orient_matrix_UB_23      0.0290670000
_diffrn_orient_matrix_UB_31      -0.1035782000
_diffrn_orient_matrix_UB_32      -0.0821643000
_diffrn_orient_matrix_UB_33      -0.0134971000
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54184
_diffrn_reflns_av_R_equivalents  0.1249
_diffrn_reflns_av_unetI/netI     0.1026
_diffrn_reflns_Laue_measured_fraction_full 0.981
_diffrn_reflns_Laue_measured_fraction_max 0.968
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       -16
_diffrn_reflns_limit_k_max       8
_diffrn_reflns_limit_k_min       -8
_diffrn_reflns_limit_l_max       31
_diffrn_reflns_limit_l_min       -31
_diffrn_reflns_number            9244
_diffrn_reflns_point_group_measured_fraction_full 0.981
_diffrn_reflns_point_group_measured_fraction_max 0.968
_diffrn_reflns_theta_full        67.684
_diffrn_reflns_theta_max         68.732
_diffrn_reflns_theta_min         3.362
_diffrn_source                   'micro-focus sealed X-ray tube'
_diffrn_source_type              'Rigaku (Cu) X-ray Source'
_exptl_absorpt_coefficient_mu    2.630
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.37455
_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    1.479
_exptl_crystal_description       block
_exptl_crystal_F_000             1152
_exptl_crystal_size_max          0.07
_exptl_crystal_size_mid          0.06
_exptl_crystal_size_min          0.05
_refine_diff_density_max         0.523
_refine_diff_density_min         -0.712
_refine_diff_density_rms         0.105
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.104
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     181
_refine_ls_number_reflns         2267
_refine_ls_number_restraints     6
_refine_ls_restrained_S_all      1.106
_refine_ls_R_factor_all          0.1269
_refine_ls_R_factor_gt           0.1047
_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^)+(0.1850P)^2^] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2757
_refine_ls_wR_factor_ref         0.3062
_reflns_Friedel_coverage         0.000
_reflns_number_gt                1523
_reflns_number_total             2267
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            d4cp03297g2.cif
_cod_data_source_block           2
_cod_depositor_comments
'Adding full bibliography for 1572814--1572815.cif.'
_cod_database_code               1572814
_shelx_shelxl_version_number     2018/3
_shelx_estimated_absorpt_t_max   0.880
_shelx_estimated_absorpt_t_min   0.837
_diffrn_oxdiff_digest_frames
;
01aebeafaaac06d15bbe642309790e83c4000290d7a
;
_diffrn_oxdiff_digest_hkl
;
011ffb660640cf90c31a8f4a799276be1f4d22
;
_reflns_odcompleteness_completeness 99.47
_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
2. Uiso/Uaniso restraints and constraints
N14 \\sim C15: within 3A with sigma of 0.004 and sigma for terminal atoms of
0.008
3.a Aromatic/amide H refined with riding coordinates:
 N3(H3), C10(H10), C2(H2), C12(H12), C15(H15), C3(H3A), C5(H5), C4(H4), C13(H13)
;
_shelx_res_checksum              84002
_shelx_hkl_checksum              18182
_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 3.685
_oxdiff_exptl_absorpt_empirical_full_min 0.230