CHCl3-Dependent Emission Color and Jumping Behavior of Cyclic Chalcone Single Crystals: The Halogen Bond Network Effect
Tan, Zeqing; Zhao, Jian; Sun, Jingzhi; Zhao, Jiaxin; He, Xinrui; Liu, Zhe; Zhu, Lin; Cheng, Xiao; Zhou, Chuanjian; Crystals 11 (2021) 530–; doi:10.3390/cryst11050530

data_1566044
_publ_section_title
;
 CHCl3-Dependent Emission Color and Jumping Behavior of Cyclic Chalcone
 Single Crystals: The Halogen Bond Network Effect
;
_journal_issue                   5
_journal_name_full               Crystals
_journal_page_first              530
_journal_paper_doi               10.3390/cryst11050530
_journal_volume                  11
_journal_year                    2021
_chemical_formula_moiety         'C28 H20 Cl N O, 2(C H Cl3)'
_chemical_formula_sum            'C30 H22 Cl7 N O'
_chemical_formula_weight         660.63
_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     direct
_cell_angle_alpha                84.387(12)
_cell_angle_beta                 87.485(12)
_cell_angle_gamma                84.125(12)
_cell_formula_units_Z            2
_cell_length_a                   10.1961(16)
_cell_length_b                   10.8540(16)
_cell_length_c                   14.091(2)
_cell_measurement_reflns_used    2299
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      29.3458
_cell_measurement_theta_min      3.4703
_cell_volume                     1542.9(4)
_computing_cell_refinement
;
CrysAlisPro, Agilent Technologies,
Version 1.171.35.11 (release 16-05-2011 CrysAlis171 .NET)
(compiled May 16 2011,17:55:39)
;
_computing_data_collection
;
CrysAlisPro, Agilent Technologies,
Version 1.171.35.11 (release 16-05-2011 CrysAlis171 .NET)
(compiled May 16 2011,17:55:39)
;
_computing_data_reduction
;
CrysAlisPro, Agilent Technologies,
Version 1.171.35.11 (release 16-05-2011 CrysAlis171 .NET)
(compiled May 16 2011,17:55:39)
;
_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    'ShelXS (Sheldrick, 2008)'
_diffrn_ambient_temperature      293.15
_diffrn_detector_area_resol_mean 10.3592
_diffrn_measured_fraction_theta_full 0.996
_diffrn_measured_fraction_theta_max 0.996
_diffrn_measurement_details
;
  1 omega  -41.00   36.00   1.0000    6.0000
omega____ theta____ kappa____ phi______ frames
    -      -11.4683   82.0000  -53.0000 77

  2 omega  -90.00   20.00   1.0000    6.0000
omega____ theta____ kappa____ phi______ frames
    -      -11.4683  -77.0000 -180.0000 110

  3 omega  -13.00   81.00   1.0000    6.0000
omega____ theta____ kappa____ phi______ frames
    -       11.7808   38.0000  120.0000 94
;
_diffrn_measurement_device_type  'Xcalibur, Atlas, Gemini ultra'
_diffrn_measurement_method       '\w scans'
_diffrn_orient_matrix_UB_11      0.0225624000
_diffrn_orient_matrix_UB_12      0.0522534000
_diffrn_orient_matrix_UB_13      0.0184626000
_diffrn_orient_matrix_UB_21      -0.0241998000
_diffrn_orient_matrix_UB_22      0.0386693000
_diffrn_orient_matrix_UB_23      -0.0402402000
_diffrn_orient_matrix_UB_31      -0.0616579000
_diffrn_orient_matrix_UB_32      0.0113307000
_diffrn_orient_matrix_UB_33      0.0245150000
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0240
_diffrn_reflns_av_unetI/netI     0.0429
_diffrn_reflns_Laue_measured_fraction_full 0.996
_diffrn_reflns_Laue_measured_fraction_max 0.996
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_l_max       16
_diffrn_reflns_limit_l_min       -14
_diffrn_reflns_number            9839
_diffrn_reflns_point_group_measured_fraction_full 0.996
_diffrn_reflns_point_group_measured_fraction_max 0.996
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         25.349
_diffrn_reflns_theta_min         3.477
_diffrn_source                   'Enhance (Mo) X-ray Source'
_exptl_absorpt_coefficient_mu    0.668
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.97483
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
CrysAlisPro, Agilent Technologies,
Version 1.171.35.11 (release 16-05-2011 CrysAlis171 .NET)
(compiled May 16 2011,17:55:39)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_crystal_colour            orange
_exptl_crystal_colour_primary    orange
_exptl_crystal_density_diffrn    1.422
_exptl_crystal_description       block
_exptl_crystal_F_000             672
_exptl_crystal_size_max          0.46
_exptl_crystal_size_mid          0.42
_exptl_crystal_size_min          0.39
_refine_diff_density_max         0.756
_refine_diff_density_min         -0.711
_refine_diff_density_rms         0.066
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.067
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     352
_refine_ls_number_reflns         5636
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.067
_refine_ls_R_factor_all          0.1272
_refine_ls_R_factor_gt           0.0841
_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^)+(0.1087P)^2^+1.8663P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2234
_refine_ls_wR_factor_ref         0.2609
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                3405
_reflns_number_total             5636
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            Crystals-2021-11-5-530.cif
_cod_data_source_block           1+2CHCl3
_cod_original_cell_volume        1543.0(4)
_cod_database_code               1566044
_chemical_oxdiff_formula         'c h n o'
_shelx_estimated_absorpt_t_max   0.781
_shelx_estimated_absorpt_t_min   0.749
_reflns_odcompleteness_completeness 99.62
_reflns_odcompleteness_iscentric 1
_reflns_odcompleteness_theta     26.32
_olex2_refinement_description
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups
2.a Ternary CH refined with riding coordinates:
 C29(H29), C30(H30)
2.b Secondary CH2 refined with riding coordinates:
 C7(H7A,H7B)
2.c Aromatic/amide H refined with riding coordinates:
 C1(H1), C3(H3), C4(H4), C10(H10), C12(H12), C13(H13), C15(H15), C16(H16),
 C18(H18), C19(H19), C20(H20), C21(H21), C22(H22), C24(H24), C25(H25), C26(H26),
  C27(H27), C28(H28)
;
_shelx_res_checksum              61486
_shelx_hkl_checksum              87771
_olex2_submission_special_instructions 'No special instructions were received'