BINOL derivatives with aggression-induced emission
Shi, Lei; Li, Kun; Cui, Peng-Cheng; Li, Ling-Ling; Pan, Sheng-Lin; Li, Meng-Yang; Yu, Xiao-Qi; Journal of Materials Chemistry B 6 (2018) 4413–; doi:10.1039/C8TB00774H

data_7237263
_publ_section_title
;
 BINOL derivatives with aggression-induced emission
;
_journal_issue                   27
_journal_name_full               'Journal of Materials Chemistry B'
_journal_page_first              4413
_journal_paper_doi               10.1039/C8TB00774H
_journal_volume                  6
_journal_year                    2018
_chemical_formula_moiety         '2(C40 H22 O6), C4 H8 O2, H2 O'
_chemical_formula_sum            'C84 H54 O15'
_chemical_formula_weight         1303.27
_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'
_atom_sites_solution_hydrogens   mixed
_atom_sites_solution_primary     direct
_audit_creation_date             2017-10-11
_audit_creation_method
;
Olex2 1.2
(compiled 2016.02.19 svn.r3266 for OlexSys, GUI svn.r5155)
;
_audit_update_record
;
2017-12-04 deposited with the CCDC.
2018-05-18 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   11.7124(4)
_cell_length_b                   22.5365(7)
_cell_length_c                   24.3520(7)
_cell_measurement_reflns_used    6404
_cell_measurement_temperature    293.7(4)
_cell_measurement_theta_max      72.5430
_cell_measurement_theta_min      4.1910
_cell_volume                     6427.9(3)
_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, 2015)'
_computing_structure_solution    'ShelXT (Sheldrick, 2015)'
_diffrn_ambient_environment      air
_diffrn_ambient_temperature      293.7(4)
_diffrn_detector                 'CCD plate'
_diffrn_detector_area_resol_mean 15.9595
_diffrn_detector_type            EosS2
_diffrn_measured_fraction_theta_full 0.997
_diffrn_measured_fraction_theta_max 0.974
_diffrn_measurement_details
;
  1 omega  -31.00   63.00   1.0000    2.0750
omega____ theta____ kappa____ phi______ frames
    -       36.5421  -77.0000   30.0000 94

  2 omega   23.00   90.00   1.0000    2.0750
omega____ theta____ kappa____ phi______ frames
    -       36.5421 -125.0000   60.0000 67

  3 omega   14.00   74.00   1.0000    2.0750
omega____ theta____ kappa____ phi______ frames
    -       36.5421  -99.0000  -90.0000 60

  4 omega  -33.00   14.00   1.0000    2.0750
omega____ theta____ kappa____ phi______ frames
    -       36.5421  -38.0000  150.0000 47

  5 omega   23.00  104.00   1.0000    2.0750
omega____ theta____ kappa____ phi______ frames
    -       36.5421   57.0000  -60.0000 81

  6 omega   38.00   87.00   1.0000    8.3050
omega____ theta____ kappa____ phi______ frames
    -      108.0000  -30.0000 -120.0000 49

  7 omega  101.00  170.00   1.0000    8.3050
omega____ theta____ kappa____ phi______ frames
    -      108.0000  111.0000 -120.0000 69

  8 omega  113.00  178.00   1.0000    8.3050
omega____ theta____ kappa____ phi______ frames
    -      108.0000  111.0000  -30.0000 65

  9 omega   69.00  106.00   1.0000    8.3050
omega____ theta____ kappa____ phi______ frames
    -      108.0000  -94.0000  120.0000 37

 10 omega   56.00   86.00   1.0000    8.3050
omega____ theta____ kappa____ phi______ frames
    -      108.0000  -30.0000  -90.0000 30

 11 omega   59.00   85.00   1.0000    8.3050
omega____ theta____ kappa____ phi______ frames
    -      108.0000  -30.0000 -180.0000 26

 12 omega   45.00   71.00   1.0000    8.3050
omega____ theta____ kappa____ phi______ frames
    -      108.0000  -30.0000 -150.0000 26

 13 omega   58.00   90.00   1.0000    8.3050
omega____ theta____ kappa____ phi______ frames
    -      108.0000  -30.0000  150.0000 32
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'New Gemini, Dual, Cu at zero, EosS2'
_diffrn_measurement_method       '\w scans'
_diffrn_orient_matrix_UB_11      -0.1294422000
_diffrn_orient_matrix_UB_12      0.0033998000
_diffrn_orient_matrix_UB_13      -0.0106936000
_diffrn_orient_matrix_UB_21      -0.0064210000
_diffrn_orient_matrix_UB_22      -0.0682798000
_diffrn_orient_matrix_UB_23      -0.0008826000
_diffrn_orient_matrix_UB_31      -0.0222742000
_diffrn_orient_matrix_UB_32      -0.0003636000
_diffrn_orient_matrix_UB_33      0.0623557000
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54184
_diffrn_reflns_av_R_equivalents  0.0244
_diffrn_reflns_av_unetI/netI     0.0335
_diffrn_reflns_Laue_measured_fraction_full 0.997
_diffrn_reflns_Laue_measured_fraction_max 0.974
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_k_max       27
_diffrn_reflns_limit_k_min       -27
_diffrn_reflns_limit_l_max       29
_diffrn_reflns_limit_l_min       -18
_diffrn_reflns_number            20075
_diffrn_reflns_point_group_measured_fraction_full 0.919
_diffrn_reflns_point_group_measured_fraction_max 0.882
_diffrn_reflns_theta_full        67.684
_diffrn_reflns_theta_max         72.792
_diffrn_reflns_theta_min         4.254
_diffrn_source                   'Enhance (Cu) X-ray Source'
_exptl_absorpt_coefficient_mu    0.756
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.71548
_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            'clear yellowish yellow'
_exptl_crystal_colour_lustre     clear
_exptl_crystal_colour_modifier   yellowish
_exptl_crystal_colour_primary    yellow
_exptl_crystal_density_diffrn    1.347
_exptl_crystal_description       needle
_exptl_crystal_F_000             2712
_exptl_crystal_preparation       Luminescent
_exptl_crystal_size_max          0.5
_exptl_crystal_size_mid          0.2
_exptl_crystal_size_min          0.2
_refine_diff_density_max         0.188
_refine_diff_density_min         -0.256
_refine_diff_density_rms         0.043
_refine_ls_abs_structure_details
;
 Flack x determined using 3259 quotients [(I+)-(I-)]/[(I+)+(I-)]
 (Parsons, Flack and Wagner, Acta Cryst. B69 (2013) 249-259).
;
_refine_ls_abs_structure_Flack   0.18(10)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.022
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     897
_refine_ls_number_reflns         11300
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.022
_refine_ls_R_factor_all          0.0615
_refine_ls_R_factor_gt           0.0512
_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^)+(0.0942P)^2^+0.1746P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1374
_refine_ls_wR_factor_ref         0.1481
_reflns_Friedel_coverage         0.645
_reflns_Friedel_fraction_full    0.823
_reflns_Friedel_fraction_max     0.769
_reflns_number_gt                9370
_reflns_number_total             11300
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            c8tb00774h2.cif
_cod_data_source_block           yxq-sl-13
_cod_original_cell_volume        6427.9(4)
_cod_database_code               7237263
_reflns_odcompleteness_completeness 99.70
_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, All O(H,H) groups
2.a Free rotating group:
 O01Q(H01C,H01D)
2.b Secondary CH2 refined with riding coordinates:
 C02Q(H02S,H02T)
2.c Aromatic/amide H refined with riding coordinates:
 C00W(H00W), C010(H010), C014(H014), C015(H015), C018(H018), C019(H019),
 C01A(H01A), C01B(H01B), C01F(H01F), C01G(H01G), C01J(H01J), C01K(H01K),
 C01L(H01L), C01M(H01M), C01N(H01N), C01P(H01P), C01T(H01T), C01V(H01V),
 C01W(H01W), C01Y(H01Y), C01Z(H01Z), C020(H020), C022(H022), C023(H023),
 C024(H024), C025(H025), C026(H026), C028(H028), C029(H029), C02A(H02A),
 C02B(H02B), C02C(H02C), C02D(H02D), C02E(H02E), C02F(H02F), C02G(H02G),
 C02H(H02H), C02I(H02I), C02J(H02J), C02K(H02K), C02L(H02L), C02M(H02M),
 C02N(H02N), C02O(H02O)
2.d Idealised Me refined as rotating group:
 C02P(H02P,H02Q,H02R), C02R(H02U,H02V,H02W)
;
_shelx_res_checksum              64939
_shelx_hkl_checksum              94562
_shelx_shelxl_version_number     2014/7
_olex2_date_sample_data_collection 2017-10-11
_olex2_submission_special_instructions 'No special instructions were received'