Chalcone single crystals with red emission and photodimerization-triggered hopping behavior: the substituent effect and molecular packing effect
He, Xinrui; Zhao, Jian; Tan, Zeqing; Zhao, Jiaxin; Cheng, Xiao; Zhou, Chuanjian; CrystEngComm  (2020) –; doi:10.1039/D0CE00404A

data_7240368
_publ_section_title
;
 Chalcone single crystals with red emission and
 photodimerization-triggered hopping behavior: the substituent effect and
 molecular packing effect
;
_journal_name_full               CrystEngComm
_journal_paper_doi               10.1039/D0CE00404A
_journal_year                    2020
_chemical_formula_moiety         'C28 H20 I N O'
_chemical_formula_sum            'C28 H20 I N O'
_chemical_formula_weight         513.35
_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_Hall           '-P 1'
_space_group_name_H-M_alt        'P -1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     dual
_audit_creation_date             2020-01-13
_audit_creation_method
;
Olex2 1.2
(compiled 2018.05.29 svn.r3508 for OlexSys, GUI svn.r5506)
;
_audit_update_record
;
2020-01-13 deposited with the CCDC.	2020-04-21 downloaded from the CCDC.
;
_cell_angle_alpha                98.092(2)
_cell_angle_beta                 98.334(2)
_cell_angle_gamma                95.893(3)
_cell_formula_units_Z            2
_cell_length_a                   7.1130(2)
_cell_length_b                   7.7595(3)
_cell_length_c                   20.7174(5)
_cell_measurement_reflns_used    6522
_cell_measurement_temperature    293(3)
_cell_measurement_theta_max      75.6990
_cell_measurement_theta_min      4.3200
_cell_volume                     1111.25(6)
_computing_cell_refinement       'CrysAlisPro 1.171.40.25a (Rigaku OD, 2018)'
_computing_data_collection       'CrysAlisPro 1.171.40.25a (Rigaku OD, 2018)'
_computing_data_reduction        'CrysAlisPro 1.171.40.25a (Rigaku OD, 2018)'
_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 (Sheldrick, 2015)'
_diffrn_ambient_temperature      293(3)
_diffrn_detector                 'CCD plate'
_diffrn_detector_area_resol_mean 10.0000
_diffrn_detector_type            HyPix
_diffrn_measured_fraction_theta_full 0.965
_diffrn_measured_fraction_theta_max 0.979
_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    -78.00 -10.00   1.00    0.10    --  -48.45  96.00 176.00   68
  2  \w     -7.00  22.00   1.00    0.10    --  -48.45  96.00 176.00   29
  3  \w     -7.00  72.00   1.00    0.10    --   48.45 -96.00  66.00   79
  4  \w    -80.00 -54.00   1.00    1.10    --  -86.25  96.00 176.00   26
  5  \w     39.00 105.00   1.00    1.10    --  106.49 -96.00  66.00   66
  6  \w    105.00 150.00   1.00    1.10    --  106.49  96.00 176.00   45
  7  \w    -62.00  24.00   1.00    0.10    --  -48.45  57.00  30.00   86
  8  \w    -10.00  61.00   1.00    0.10    --   48.45 -38.00 150.00   71
  9  \w   -151.00-125.00   1.00    1.10    --  -86.25 -96.00  66.00   26
 10  \w    -97.00 -71.00   1.00    1.10    --  -86.25  19.00  30.00   26
 11  \w    -68.00 -13.00   1.00    1.10    --  -86.25  19.00  30.00   55
 12  \w   -122.00 -88.00   1.00    1.10    --  -86.25 -96.00  66.00   34
 13  \w     33.00 119.00   1.00    1.10    --  106.49 -19.00  30.00   86
 14  \w     35.00  66.00   1.00    1.10    --  106.49-125.00 -90.00   31
 15  \w     80.00 115.00   1.00    1.10    --  106.49 -57.00-150.00   35
 16  \w     92.00 118.00   1.00    1.10    --  106.49 -38.00  30.00   26
 17  \w     34.00  88.00   1.00    1.10    --  106.49 -38.00  30.00   54
 18  \w     79.00 117.00   1.00    1.10    --  106.49-125.00 -90.00   38
 19  \w     93.00 130.00   1.00    1.10    --  106.49  38.00-150.00   37
 20  \w    135.00 177.00   1.00    1.10    --  106.49  38.00-150.00   42
 21  \w     35.00  77.00   1.00    1.10    --  106.49 -57.00-150.00   42
 22  \w     42.00 111.00   1.00    1.10    --  106.49-125.00-150.00   69
 23  \w     95.00 177.00   1.00    1.10    --  106.49 125.00 120.00   82
 24  \w     34.00 120.00   1.00    1.10    --  106.49 -38.00-150.00   86
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'XtaLAB Synergy, Dualflex, HyPix'
_diffrn_measurement_method       '\w scans'
_diffrn_measurement_specimen_support 'Mitegen 50um'
_diffrn_orient_matrix_type
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      0.0762535000
_diffrn_orient_matrix_UB_12      -0.1578718000
_diffrn_orient_matrix_UB_13      -0.0369389000
_diffrn_orient_matrix_UB_21      -0.0004259000
_diffrn_orient_matrix_UB_22      -0.0933180000
_diffrn_orient_matrix_UB_23      0.0608873000
_diffrn_orient_matrix_UB_31      -0.2070487000
_diffrn_orient_matrix_UB_32      -0.0850136000
_diffrn_orient_matrix_UB_33      -0.0268579000
_diffrn_radiation_collimation    0.3
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54184
_diffrn_reflns_av_R_equivalents  0.0460
_diffrn_reflns_av_unetI/netI     0.0455
_diffrn_reflns_Laue_measured_fraction_full 0.965
_diffrn_reflns_Laue_measured_fraction_max 0.979
_diffrn_reflns_limit_h_max       7
_diffrn_reflns_limit_h_min       -8
_diffrn_reflns_limit_k_max       9
_diffrn_reflns_limit_k_min       -9
_diffrn_reflns_limit_l_max       24
_diffrn_reflns_limit_l_min       -24
_diffrn_reflns_number            9412
_diffrn_reflns_point_group_measured_fraction_full 0.965
_diffrn_reflns_point_group_measured_fraction_max 0.979
_diffrn_reflns_theta_full        67.684
_diffrn_reflns_theta_max         67.064
_diffrn_reflns_theta_min         4.369
_diffrn_source                   'micro-focus sealed X-ray tube'
_diffrn_source_current           24.0
_diffrn_source_power             1.2
_diffrn_source_target            Mo
_diffrn_source_type              'PhotonJet (Cu) X-ray Source'
_diffrn_source_voltage           50.0
_exptl_absorpt_coefficient_mu    11.466
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.37419
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
CrysAlisPro 1.171.40.25a (Rigaku Oxford Diffraction, 2018)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_crystal_colour            'clear light yellow'
_exptl_crystal_colour_lustre     clear
_exptl_crystal_colour_modifier   light
_exptl_crystal_colour_primary    yellow
_exptl_crystal_density_diffrn    1.534
_exptl_crystal_description       block
_exptl_crystal_F_000             512
_exptl_crystal_size_max          0.08
_exptl_crystal_size_mid          0.06
_exptl_crystal_size_min          0.03
_refine_diff_density_max         0.841
_refine_diff_density_min         -1.170
_refine_diff_density_rms         0.098
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.079
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     280
_refine_ls_number_reflns         3888
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.079
_refine_ls_R_factor_all          0.0587
_refine_ls_R_factor_gt           0.0499
_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^)+(0.0770P)^2^+1.1820P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1336
_refine_ls_wR_factor_ref         0.1414
_reflns_Friedel_coverage         0.000
_reflns_number_gt                3455
_reflns_number_total             3888
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            d0ce00404a5.cif
_cod_data_source_block           190717zcj3
_cod_database_code               7240368
_shelxl_version_number           2013-4
_chemical_oxdiff_formula         ICNO
_reflns_odcompleteness_completeness 98.59
_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 C(H,H) groups
2.a Secondary CH2 refined with riding coordinates:
 C3(H3A,H3B)
2.b Aromatic/amide H refined with riding coordinates:
 C7(H7), C11(H11), C12(H12), C13(H13), C14(H14), C15(H15), C16(H16), C18(H18),
 C19(H19), C20(H20), C21(H21), C22(H22), C23(H23), C24(H24), C25(H25), C26(H26),
  C27(H27), C28(H28)
;
_shelx_res_checksum              86030
_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 2.018
_oxdiff_exptl_absorpt_empirical_full_min 0.515