Adjusting and Visualizing the Stability of Acyl Chloride through Delocalization Effect and Introducing AIEgens
Liu, Lu; Wan, Qing; Gui, Chen; He, Ping; Zhao, Zujin; Wang, Zhiming; Tang, Ben-Zhong; Chemical Communications  (2022) –; doi:10.1039/D2CC00909A

data_7129945
_publ_section_title
;
 Adjusting and Visualizing the Stability of Acyl Chloride through
 Delocalization Effect and Introducing AIEgens
;
_journal_name_full               'Chemical Communications'
_journal_paper_doi               10.1039/D2CC00909A
_journal_year                    2022
_chemical_formula_moiety         'C48 H31 Cl N2 O, 0.5 (C H2 Cl2)'
_chemical_formula_sum            'C48.5 H32 Cl2 N2 O'
_chemical_formula_weight         729.66
_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
_atom_sites_solution_secondary   difmap
_audit_creation_date             2015-03-27
_audit_creation_method
;
Olex2 1.2
(compiled 2015.01.26 svn.r3150 for OlexSys, GUI svn.r4998)
;
_audit_update_record
;
2015-04-30 deposited with the CCDC.	2022-04-07 downloaded from the CCDC.
;
_cell_angle_alpha                80.477(4)
_cell_angle_beta                 80.391(4)
_cell_angle_gamma                84.442(4)
_cell_formula_units_Z            2
_cell_length_a                   8.1595(4)
_cell_length_b                   13.1996(6)
_cell_length_c                   17.4157(9)
_cell_measurement_reflns_used    6805
_cell_measurement_temperature    99.9(5)
_cell_measurement_theta_max      75.3060
_cell_measurement_theta_min      5.2050
_cell_volume                     1819.28(16)
_computing_cell_refinement
;
CrysAlisPro, Agilent Technologies,
Version 1.171.37.35 (release 13-08-2014 CrysAlis171 .NET)
(compiled Aug 13 2014,18:06:01)
;
_computing_data_collection
;
CrysAlisPro, Agilent Technologies,
Version 1.171.37.35 (release 13-08-2014 CrysAlis171 .NET)
(compiled Aug 13 2014,18:06:01)
;
_computing_data_reduction
;
CrysAlisPro, Agilent Technologies,
Version 1.171.37.35 (release 13-08-2014 CrysAlis171 .NET)
(compiled Aug 13 2014,18:06:01)
;
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'XL (Sheldrick, 2008)'
_computing_structure_solution    'ShelXS (Sheldrick, 2008)'
_diffrn_ambient_environment      N~2~
_diffrn_ambient_temperature      99.9(5)
_diffrn_detector                 'CCD plate'
_diffrn_detector_area_resol_mean 10.3587
_diffrn_detector_type            Atlas
_diffrn_measured_fraction_theta_full 0.983
_diffrn_measured_fraction_theta_max 0.982
_diffrn_measurement_details
;
  1 omega  -69.00   37.00   1.0000    3.0000
omega____ theta____ kappa____ phi______ frames
    -      -40.8828   77.0000  -30.0000 106

  2 omega  -68.00   32.00   1.0000    3.0000
omega____ theta____ kappa____ phi______ frames
    -      -40.8828   57.0000 -120.0000 100

  3 omega  -72.00   38.00   1.0000    3.0000
omega____ theta____ kappa____ phi______ frames
    -      -40.8828   77.0000   90.0000 110

  4 omega   33.00   85.00   1.0000    9.0000
omega____ theta____ kappa____ phi______ frames
    -      110.5703  -30.0000    0.0000 52

  5 omega   72.00  172.00   1.0000    9.0000
omega____ theta____ kappa____ phi______ frames
    -      110.5703   15.0000  -30.0000 100

  6 omega  105.00  178.00   1.0000    9.0000
omega____ theta____ kappa____ phi______ frames
    -      110.5703  125.0000  -60.0000 73

  7 omega   92.00  175.00   1.0000    9.0000
omega____ theta____ kappa____ phi______ frames
    -      110.5703   45.0000   30.0000 83

  8 omega   55.00   85.00   1.0000    9.0000
omega____ theta____ kappa____ phi______ frames
    -      110.5703  -30.0000  120.0000 30

  9 omega   36.00   94.00   1.0000    9.0000
omega____ theta____ kappa____ phi______ frames
    -      110.5703  -45.0000   60.0000 58

 10 omega   42.00  121.00   1.0000    9.0000
omega____ theta____ kappa____ phi______ frames
    -      110.5703 -125.0000   90.0000 79

 11 omega   32.00  108.00   1.0000    9.0000
omega____ theta____ kappa____ phi______ frames
    -      110.5703  -94.0000 -120.0000 76

 12 omega   36.00  141.00   1.0000    9.0000
omega____ theta____ kappa____ phi______ frames
    -      110.5703  -61.0000 -120.0000 105
;
_diffrn_measurement_device       'kappa diffractometer'
_diffrn_measurement_device_type  'SuperNova, Dual, Cu at zero, Atlas'
_diffrn_measurement_method       '\w scans'
_diffrn_orient_matrix_UB_11      -0.0587820000
_diffrn_orient_matrix_UB_12      -0.0364798000
_diffrn_orient_matrix_UB_13      -0.0698133000
_diffrn_orient_matrix_UB_21      0.1156390000
_diffrn_orient_matrix_UB_22      0.0729157000
_diffrn_orient_matrix_UB_23      -0.0580137000
_diffrn_orient_matrix_UB_31      0.1415228000
_diffrn_orient_matrix_UB_32      -0.0861916000
_diffrn_orient_matrix_UB_33      -0.0005240000
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54184
_diffrn_reflns_av_R_equivalents  0.0147
_diffrn_reflns_av_unetI/netI     0.0207
_diffrn_reflns_limit_h_max       9
_diffrn_reflns_limit_h_min       -5
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_l_max       20
_diffrn_reflns_limit_l_min       -20
_diffrn_reflns_number            9938
_diffrn_reflns_theta_full        66.50
_diffrn_reflns_theta_max         67.49
_diffrn_reflns_theta_min         4.59
_diffrn_source                   'sealed X-ray tube'
_diffrn_source_current           0.80
_diffrn_source_power             0.040
_diffrn_source_target            Cu
_diffrn_source_type              'SuperNova (Cu) X-ray Source'
_diffrn_source_voltage           50
_exptl_absorpt_coefficient_mu    1.925
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.89589
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
CrysAlisPro, Agilent Technologies,
Version 1.171.37.35 (release 13-08-2014 CrysAlis171 .NET)
(compiled Aug 13 2014,18:06:01)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_crystal_colour            yellow
_exptl_crystal_colour_primary    yellow
_exptl_crystal_density_diffrn    1.332
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             758
_exptl_crystal_size_max          0.25
_exptl_crystal_size_mid          0.22
_exptl_crystal_size_min          0.2
_refine_diff_density_max         0.403
_refine_diff_density_min         -0.708
_refine_diff_density_rms         0.057
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.001
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     487
_refine_ls_number_reflns         6443
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.001
_refine_ls_R_factor_all          0.0514
_refine_ls_R_factor_gt           0.0492
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0850P)^2^+1.3000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1385
_refine_ls_wR_factor_ref         0.1407
_reflns_number_gt                6044
_reflns_number_total             6443
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            d2cc00909a2.cif
_cod_data_source_block           kai19cult
_cod_original_cell_volume        1819.28(15)
_cod_original_formula_sum        'C48.50 H32 Cl2 N2 O'
_cod_database_code               7129945
_chemical_oxdiff_formula         'Ph8 N2 Cl1 O1'
_reflns_odcompleteness_completeness 98.72
_reflns_odcompleteness_iscentric 1
_reflns_odcompleteness_theta     68.13
_olex2_refinement_description
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups
2. Others
 Fixed Sof: C1S(0.5)
3.a Aromatic/amide H refined with riding coordinates:
 C8(H8), C9(H9), C10(H10), C11(H11), C12(H12), C13(H13), C14(H14), C15(H15),
 C22(H22), C23(H23), C25(H25), C26(H26), C32(H32), C33(H33), C35(H35), C36(H36),
  C42(H42), C43(H43), C44(H44), C45(H45), C46(H46), C52(H52), C53(H53),
 C54(H54), C55(H55), C56(H56), C62(H62), C63(H63), C64(H64), C65(H65), C66(H66)
;
_olex2_date_sample_data_collection 2015-03-26
_olex2_submission_special_instructions 'No special instructions were received'