A colour-tunable chiral AIEgen: reversible coordination, enantiomer discrimination and morphology visualization
Roose, Jesse; Leung, Anakin Chun Sing; Wang, Jia; Peng, Qian; Sung, Herman H.-Y.; Williams, Ian Duncan; Tang, Ben Zhong; Chem. Sci. 7 (2016) 6106–; doi:10.1039/C6SC01614F

data_1543391
_publ_section_title
;
 A colour-tunable chiral AIEgen: reversible coordination, enantiomer
 discrimination and morphology visualization
;
_journal_issue                   9
_journal_name_full               'Chem. Sci.'
_journal_page_first              6106
_journal_paper_doi               10.1039/C6SC01614F
_journal_volume                  7
_journal_year                    2016
_chemical_formula_moiety         'C40 H29 B N2 O2'
_chemical_formula_sum            'C40 H29 B N2 O2'
_chemical_formula_weight         580.46
_space_group_crystal_system      orthorhombic
_space_group_IT_number           19
_space_group_name_Hall           'P 2ac 2ab'
_space_group_name_H-M_alt        'P 21 21 21'
_symmetry_space_group_name_Hall  'P 2ac 2ab'
_symmetry_space_group_name_H-M   'P 21 21 21'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_audit_creation_date             2015-08-17
_audit_creation_method
;
Olex2 1.2
(compiled 2015.01.26 svn.r3150 for OlexSys, GUI svn.r4998)
;
_audit_update_record
;
2016-04-06 deposited with the CCDC.
2016-06-01 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   10.13364(19)
_cell_length_b                   14.6711(2)
_cell_length_c                   19.7677(4)
_cell_measurement_reflns_used    6874
_cell_measurement_temperature    99.99(10)
_cell_measurement_theta_max      73.9390
_cell_measurement_theta_min      4.8930
_cell_volume                     2938.90(9)
_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  'ShelXL (Sheldrick, 2008)'
_computing_structure_solution    'ShelXS (Sheldrick, 2008)'
_diffrn_ambient_environment      N~2~
_diffrn_ambient_temperature      99.99(10)
_diffrn_detector                 'CCD plate'
_diffrn_detector_area_resol_mean 10.3587
_diffrn_detector_type            Atlas
_diffrn_measured_fraction_theta_full 0.994
_diffrn_measured_fraction_theta_max 0.994
_diffrn_measurement_details
;
  1 omega   36.00   97.00   1.0000    5.0000
omega____ theta____ kappa____ phi______ frames
    -      110.5703  -45.0000 -150.0000 61

  2 omega  -37.00   74.00   1.0000    2.0000
omega____ theta____ kappa____ phi______ frames
    -       40.8203  -77.0000  -30.0000 111

  3 omega   43.00  105.00   1.0000    5.0000
omega____ theta____ kappa____ phi______ frames
    -      110.5703  -94.0000  -30.0000 62

  4 omega   45.00   86.00   1.0000    5.0000
omega____ theta____ kappa____ phi______ frames
    -      110.5703  -30.0000   60.0000 41

  5 omega   70.00   98.00   1.0000    5.0000
omega____ theta____ kappa____ phi______ frames
    -      110.5703  -45.0000  120.0000 28

  6 omega   58.00  170.00   1.0000    5.0000
omega____ theta____ kappa____ phi______ frames
    -      110.5703   15.0000   90.0000 112

  7 omega   88.00  177.00   1.0000    5.0000
omega____ theta____ kappa____ phi______ frames
    -      110.5703   45.0000  -30.0000 89

  8 omega   55.00  121.00   1.0000    5.0000
omega____ theta____ kappa____ phi______ frames
    -      110.5703 -125.0000 -150.0000 66

  9 omega   39.00   90.00   1.0000    5.0000
omega____ theta____ kappa____ phi______ frames
    -      110.5703  -45.0000  -60.0000 51

 10 omega   38.00   98.00   1.0000    5.0000
omega____ theta____ kappa____ phi______ frames
    -      110.5703  -45.0000   30.0000 60

 11 omega   37.00  104.00   1.0000    5.0000
omega____ theta____ kappa____ phi______ frames
    -      110.5703  -94.0000   60.0000 67

 12 omega   26.00  107.00   1.0000    5.0000
omega____ theta____ kappa____ phi______ frames
    -      110.5703  -94.0000 -120.0000 81

 13 omega  -67.00   23.00   1.0000    2.0000
omega____ theta____ kappa____ phi______ frames
    -      -40.8203   57.0000 -120.0000 90

 14 omega -119.00   -8.00   1.0000    2.0000
omega____ theta____ kappa____ phi______ frames
    -      -40.8203  -77.0000   90.0000 111
;
_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      -0.1030524000
_diffrn_orient_matrix_UB_12      0.0704700000
_diffrn_orient_matrix_UB_13      -0.0234993000
_diffrn_orient_matrix_UB_21      0.0004895000
_diffrn_orient_matrix_UB_22      -0.0428154000
_diffrn_orient_matrix_UB_23      -0.0711930000
_diffrn_orient_matrix_UB_31      -0.1117816000
_diffrn_orient_matrix_UB_32      -0.0649724000
_diffrn_orient_matrix_UB_33      0.0213345000
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54184
_diffrn_reflns_av_R_equivalents  0.0387
_diffrn_reflns_av_unetI/netI     0.0386
_diffrn_reflns_Laue_measured_fraction_full 0.994
_diffrn_reflns_Laue_measured_fraction_max 0.994
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_k_min       -17
_diffrn_reflns_limit_l_max       23
_diffrn_reflns_limit_l_min       -21
_diffrn_reflns_number            16496
_diffrn_reflns_point_group_measured_fraction_full 0.990
_diffrn_reflns_point_group_measured_fraction_max 0.990
_diffrn_reflns_theta_full        66.500
_diffrn_reflns_theta_max         67.474
_diffrn_reflns_theta_min         4.473
_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    0.628
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.78885
_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            red
_exptl_crystal_colour_primary    red
_exptl_crystal_density_diffrn    1.312
_exptl_crystal_description       plate
_exptl_crystal_F_000             1216
_exptl_crystal_preparation       Luminescent
_exptl_crystal_recrystallization_method 'Re-crystallisation from solvent'
_exptl_crystal_size_max          0.2
_exptl_crystal_size_mid          0.18
_exptl_crystal_size_min          0.05
_refine_diff_density_max         0.268
_refine_diff_density_min         -0.142
_refine_diff_density_rms         0.032
_refine_ls_abs_structure_details
;
 Flack x determined using 1953 quotients [(I+)-(I-)]/[(I+)+(I-)]
 (Parsons, Flack and Wagner, Acta Cryst. B69 (2013) 249-259).
;
_refine_ls_abs_structure_Flack   0.01(15)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.002
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     407
_refine_ls_number_reflns         5230
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.002
_refine_ls_R_factor_all          0.0404
_refine_ls_R_factor_gt           0.0330
_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^)+(0.0470P)^2^+0.1240P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0791
_refine_ls_wR_factor_ref         0.0824
_reflns_Friedel_coverage         0.760
_reflns_Friedel_fraction_full    0.984
_reflns_Friedel_fraction_max     0.984
_reflns_number_gt                4800
_reflns_number_total             5230
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            c6sc01614f2.cif
_cod_data_source_block           jesse5cult
_cod_depositor_comments          'Adding full bibliography for 1543391.cif.'
_cod_original_cell_volume        2938.89(9)
_cod_database_code               1543391
_chemical_oxdiff_formula         'B1 N2 ph7'
_reflns_odcompleteness_completeness 99.90
_reflns_odcompleteness_iscentric 1
_reflns_odcompleteness_theta     68.13
_olex2_refinement_description
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2.a Aromatic/amide H refined with riding coordinates:
 C4(H4), C5(H5), C6(H6), C7(H7), C12(H12), C13(H13), C14(H14), C15(H15),
 C16(H16), C24(H24), C25(H25), C26(H26), C27(H27), C29(H29), C30(H30), C34(H34),
  C35(H35), C36(H36), C37(H37), C39(H39), C40(H40), C42(H42), C43(H43),
 C44(H44), C45(H45), C46(H46)
2.b Idealised Me refined as rotating group:
 C10(H10A,H10B,H10C)
;
_shelx_res_checksum              65178
_shelx_hkl_checksum              88010
_shelx_shelxl_version_number     2014/7
_olex2_date_sample_data_collection 2015-07-29
_olex2_submission_special_instructions 'No special instructions were received'
_solvent_exptl_crystal_recrystallization_method 1,2-dichloroethane/hexane