BINOL-based chiral aggregation-induced emission luminogens and their application in detecting copper(ii) ions in aqueous media
Nan Li; Honglian Feng; Qian Gong; Chunxiao Wu; Hao Zhou; Zhiyan Huang; Jun Yang; Xiaohua Chen; Na Zhao; Journal of Materials Chemistry C 3 (2015) 11458–11463; doi:10.1039/C5TC02778K

data_7234502
_publ_section_title
;
 BINOL-based chiral aggregation-induced emission luminogens and their
 application in detecting copper(ii) ions in aqueous media
;
_journal_name_full               'Journal of Materials Chemistry C'
_journal_page_first              11458
_journal_page_last               11463
_journal_paper_doi               10.1039/C5TC02778K
_journal_volume                  3
_journal_year                    2015
_chemical_formula_moiety         'C40 H24 Cl2 Cu N6 O2'
_chemical_formula_sum            'C40 H24 Cl2 Cu N6 O2'
_chemical_formula_weight         755.09
_space_group_crystal_system      tetragonal
_space_group_IT_number           96
_space_group_name_Hall           'P 4nw 2abw'
_space_group_name_H-M_alt        'P 43 21 2'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     iterative
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_formula_units_Z            8
_cell_length_a                   12.79416(14)
_cell_length_b                   12.79416(14)
_cell_length_c                   44.6986(8)
_cell_measurement_reflns_used    9792
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      72.0150
_cell_measurement_theta_min      6.9830
_cell_volume                     7316.74(17)
_computing_cell_refinement
;
CrysAlisPro, Agilent Technologies,
Version 1.171.36.32 (release 02-08-2013 CrysAlis171 .NET)
(compiled Aug  2 2013,16:46:58)
;
_computing_data_collection
;
CrysAlisPro, Agilent Technologies,
Version 1.171.36.32 (release 02-08-2013 CrysAlis171 .NET)
(compiled Aug  2 2013,16:46:58)
;
_computing_data_reduction
;
CrysAlisPro, Agilent Technologies,
Version 1.171.36.32 (release 02-08-2013 CrysAlis171 .NET)
(compiled Aug  2 2013,16:46:58)
;
_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
;
Superflip (Palatinus & Chapuis, 2007;Palatinus & van der Lee, 2008;
Palatinus et al., 2012)
;
_diffrn_ambient_temperature      293(2)
_diffrn_detector_area_resol_mean 16.0356
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 0.989
_diffrn_measurement_details
;
  1 omega   -3.00   41.00   1.0000   10.0000
omega____ theta____ kappa____ phi______ frames
    -        0.0000  -99.0000 -150.0000 44

  2 omega   -1.00   28.00   1.0000   10.0000
omega____ theta____ kappa____ phi______ frames
    -        0.0000  -99.0000  -30.0000 29

  3 omega   21.00   77.00   1.0000   40.0000
omega____ theta____ kappa____ phi______ frames
    -       55.2272  -57.0000   90.0000 56

  4 omega   66.00  132.00   1.0000   40.0000
omega____ theta____ kappa____ phi______ frames
    -       55.2272 -168.0000  103.0000 66

  5 omega   78.00  121.00   1.0000   40.0000
omega____ theta____ kappa____ phi______ frames
    -       55.2272   57.0000 -180.0000 43

  6 omega  136.00  172.00   1.0000   51.0000
omega____ theta____ kappa____ phi______ frames
    -      110.4544   12.0000    0.0000 36

  7 omega   76.00  123.00   1.0000   51.0000
omega____ theta____ kappa____ phi______ frames
    -      110.4544   12.0000    0.0000 47

  8 omega   38.00   71.00   1.0000   51.0000
omega____ theta____ kappa____ phi______ frames
    -      110.4544  -25.0000   90.0000 33

  9 omega   45.00   92.00   1.0000   51.0000
omega____ theta____ kappa____ phi______ frames
    -      110.4544  -37.0000  120.0000 47

 10 omega   45.00  136.00   1.0000   51.0000
omega____ theta____ kappa____ phi______ frames
    -      110.4544  -91.0000  150.0000 91

 11 omega  -69.00   21.00   1.0000   10.0000
omega____ theta____ kappa____ phi______ frames
    -        0.0000  -57.0000   90.0000 90

 12 omega   34.00  124.00   1.0000   40.0000
omega____ theta____ kappa____ phi______ frames
    -       55.2272   57.0000  -90.0000 90

 13 omega   25.00  125.00   1.0000   40.0000
omega____ theta____ kappa____ phi______ frames
    -       55.2272   77.0000   60.0000 100

 14 omega   89.00  178.00   1.0000   51.0000
omega____ theta____ kappa____ phi______ frames
    -      110.4544   50.0000  120.0000 89

 15 omega   38.00   92.00   1.0000   51.0000
omega____ theta____ kappa____ phi______ frames
    -      110.4544  -37.0000  -30.0000 54
;
_diffrn_measurement_device_type  'Xcalibur, Eos, Gemini'
_diffrn_measurement_method       '\w scans'
_diffrn_orient_matrix_UB_11      0.0092665000
_diffrn_orient_matrix_UB_12      0.0455325000
_diffrn_orient_matrix_UB_13      -0.0317881000
_diffrn_orient_matrix_UB_21      0.0253425000
_diffrn_orient_matrix_UB_22      -0.1096281000
_diffrn_orient_matrix_UB_23      -0.0122733000
_diffrn_orient_matrix_UB_31      -0.1173620000
_diffrn_orient_matrix_UB_32      -0.0201311000
_diffrn_orient_matrix_UB_33      -0.0051644000
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54184
_diffrn_reflns_av_R_equivalents  0.0367
_diffrn_reflns_av_unetI/netI     0.0428
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 0.989
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_l_max       54
_diffrn_reflns_limit_l_min       -54
_diffrn_reflns_number            27586
_diffrn_reflns_point_group_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 0.985
_diffrn_reflns_theta_full        67.684
_diffrn_reflns_theta_max         72.038
_diffrn_reflns_theta_min         3.593
_diffrn_source                   'Enhance (Cu) X-ray Source'
_exptl_absorpt_coefficient_mu    2.537
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.66312
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
CrysAlisPro, Agilent Technologies,
Version 1.171.36.32 (release 02-08-2013 CrysAlis171 .NET)
(compiled Aug  2 2013,16:46:58)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_crystal_density_diffrn    1.371
_exptl_crystal_F_000             3080
_refine_diff_density_max         0.231
_refine_diff_density_min         -0.245
_refine_diff_density_rms         0.037
_refine_ls_abs_structure_details
;
 Flack x determined using 2028 quotients [(I+)-(I-)]/[(I+)+(I-)]
 (Parsons and Flack (2004), Acta Cryst. A60, s61).
;
_refine_ls_abs_structure_Flack   0.003(7)
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.955
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     460
_refine_ls_number_reflns         7101
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      0.955
_refine_ls_R_factor_all          0.0506
_refine_ls_R_factor_gt           0.0367
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
;
 w=1/[\s^2^(Fo^2^)+(0.0442P)^2^]
 where P=(Fo^2^+2Fc^2^)/3
;
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0775
_refine_ls_wR_factor_ref         0.0811
_reflns_Friedel_coverage         0.704
_reflns_Friedel_fraction_full    0.999
_reflns_Friedel_fraction_max     0.978
_reflns_number_gt                5722
_reflns_number_total             7101
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            J-Mater-Chem-C-2015-3-11458.cif
_cod_data_source_block           exp_11330
_cod_original_cell_volume        7316.7(2)
_cod_database_code               7234502
_chemical_oxdiff_formula         'C H O N Cu'
_reflns_odcompleteness_completeness 99.92
_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:
 C29(H29A,H29B), C35(H35A,H35B)
2.b Aromatic/amide H refined with riding coordinates:
 C2(H2), C7(H7), C8(H8), C9(H9), C10(H10), C13(H13), C14(H14), C15(H15),
 C16(H16), C18(H18), C21(H21), C25(H25), C31(H31), C32(H32), C33(H33), C34(H34),
  C37(H37), C38(H38), C39(H39), C40(H40)
;