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_7240367
_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         'C18 H16 I N O'
_chemical_formula_sum            'C18 H16 I N O'
_chemical_formula_weight         389.22
_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                96.102(5)
_cell_angle_beta                 104.127(4)
_cell_angle_gamma                93.993(5)
_cell_formula_units_Z            2
_cell_length_a                   6.8569(3)
_cell_length_b                   9.5546(6)
_cell_length_c                   12.4049(6)
_cell_measurement_reflns_used    4731
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      75.6860
_cell_measurement_theta_min      5.5400
_cell_volume                     779.80(7)
_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(2)
_diffrn_detector                 'CCD plate'
_diffrn_detector_area_resol_mean 10.0000
_diffrn_detector_type            HyPix
_diffrn_measured_fraction_theta_full 0.972
_diffrn_measured_fraction_theta_max 0.981
_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   -117.00 -91.00   1.00    0.10    --  -48.45 -35.00 112.00   26
  2  \w    -79.00 -36.00   1.00    0.10    --  -48.45 -35.00 112.00   43
  3  \w    -25.00   5.00   1.00    0.10    --   48.45 -35.00 112.00   30
  4  \w     44.00 122.00   1.00    0.10    --   48.45  35.00 -91.00   78
  5  \w    -99.00 -73.00   1.00    0.90    --  -86.25 -35.00 112.00   26
  6  \w   -160.00-105.00   1.00    0.90    --  -86.25 -35.00 112.00   55
  7  \w     94.00 151.00   1.00    0.90    --  106.49  35.00 -91.00   57
  8  \w     69.00 118.00   1.00    0.90    --  106.49 -35.00 112.00   49
  9  \w    -41.00  12.00   1.00    0.10    --  -48.45  35.00 -91.00   53
 10  \w     35.00  95.00   1.00    0.10    --   48.45-125.00 -30.00   60
 11  \w    -97.00 -13.00   1.00    0.90    --  -86.25  77.00  60.00   84
 12  \w    -98.00 -21.00   1.00    0.90    --  -86.25  35.00 -91.00   77
 13  \w     35.00 122.00   1.00    0.90    --  106.49 -77.00-180.00   87
 14  \w     76.00 115.00   1.00    0.90    --  106.49 -19.00 -90.00   39
 15  \w     32.00  71.00   1.00    0.90    --  106.49 -19.00 -90.00   39
 16  \w     36.00 117.00   1.00    0.90    --  106.49-125.00 150.00   81
 17  \w     37.00 109.00   1.00    0.90    --  106.49 -99.00 150.00   72
 18  \w    136.00 177.00   1.00    0.90    --  106.49  19.00 -30.00   41
 19  \w    101.00 133.00   1.00    0.90    --  106.49  19.00 -30.00   32
 20  \w     36.00  81.00   1.00    0.90    --  106.49 -38.00 -60.00   45
 21  \w     86.00 112.00   1.00    0.90    --  106.49 -38.00 -60.00   26
 22  \w     41.00 102.00   1.00    0.90    --  106.49 -99.00 -60.00   61
;
_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      -0.1745645000
_diffrn_orient_matrix_UB_12      0.0182316000
_diffrn_orient_matrix_UB_13      0.0567644000
_diffrn_orient_matrix_UB_21      -0.0165510000
_diffrn_orient_matrix_UB_22      -0.1594789000
_diffrn_orient_matrix_UB_23      0.0100312000
_diffrn_orient_matrix_UB_31      0.1531711000
_diffrn_orient_matrix_UB_32      0.0281004000
_diffrn_orient_matrix_UB_33      0.1155333000
_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  0.0296
_diffrn_reflns_av_unetI/netI     0.0329
_diffrn_reflns_Laue_measured_fraction_full 0.972
_diffrn_reflns_Laue_measured_fraction_max 0.981
_diffrn_reflns_limit_h_max       8
_diffrn_reflns_limit_h_min       -8
_diffrn_reflns_limit_k_max       11
_diffrn_reflns_limit_k_min       -11
_diffrn_reflns_limit_l_max       14
_diffrn_reflns_limit_l_min       -11
_diffrn_reflns_number            6316
_diffrn_reflns_point_group_measured_fraction_full 0.972
_diffrn_reflns_point_group_measured_fraction_max 0.981
_diffrn_reflns_theta_full        67.684
_diffrn_reflns_theta_max         67.076
_diffrn_reflns_theta_min         5.588
_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    16.108
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.42512
_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 orange'
_exptl_crystal_colour_lustre     clear
_exptl_crystal_colour_modifier   light
_exptl_crystal_colour_primary    orange
_exptl_crystal_density_diffrn    1.658
_exptl_crystal_description       block
_exptl_crystal_F_000             384
_exptl_crystal_size_max          0.08
_exptl_crystal_size_mid          0.05
_exptl_crystal_size_min          0.04
_refine_diff_density_max         0.465
_refine_diff_density_min         -0.743
_refine_diff_density_rms         0.069
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.076
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     192
_refine_ls_number_reflns         2749
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.076
_refine_ls_R_factor_all          0.0374
_refine_ls_R_factor_gt           0.0306
_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^)+(0.0370P)^2^+0.4458P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0744
_refine_ls_wR_factor_ref         0.0811
_reflns_Friedel_coverage         0.000
_reflns_number_gt                2470
_reflns_number_total             2749
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            d0ce00404a5.cif
_cod_data_source_block           190717zcj4
_cod_database_code               7240367
_shelxl_version_number           2013-4
_chemical_oxdiff_formula         ICNO
_reflns_odcompleteness_completeness 98.54
_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
 At 1.5 times of:
  All C(H,H,H) groups
2.a Secondary CH2 refined with riding coordinates:
 C5(H5A,H5B)
2.b Aromatic/amide H refined with riding coordinates:
 C2(H2), C8(H8), C10(H10), C11(H11), C12(H12), C14(H14), C15(H15), C16(H16)
2.c Idealised Me refined as rotating group:
 C17(H17A,H17B,H17C), C18(H18A,H18B,H18C)
;
_shelx_res_checksum              84734
_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 1.662
_oxdiff_exptl_absorpt_empirical_full_min 0.562