Donor-acceptor pi-conjugated aggregation-induced emission molecules for reversible nanometer-scale data storage
Shuhong Li; Yanli Shang; Lifang Wang; Ryan T. K. Kwok; Ben Zhong Tang; Journal of Materials Chemistry C 4 (2016) 5363–5369; doi:10.1039/C6TC00803H

data_7234831
_publ_section_title
;
 Donor-acceptor pi-conjugated aggregation-induced emission molecules for
 reversible nanometer-scale data storage
;
_journal_name_full               'Journal of Materials Chemistry C'
_journal_page_first              5363
_journal_page_last               5369
_journal_paper_doi               10.1039/C6TC00803H
_journal_volume                  4
_journal_year                    2016
_chemical_formula_moiety         'C134 H110 B2 N2'
_chemical_formula_sum            'C134 H110 B2 N2'
_chemical_formula_weight         1769.85
_chemical_name_systematic
;     
4,4?-((2?,5?-bis((4-(dimesitylboryl)phenyl)ethynyl)-[1,1?:4?,1?-terphenyl]
-4,4?-diyl)bis(1,2-diphenylethene-2,1-diyl))bis(N,N-diphenylaniline)
;
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_Hall           '-P 2yn'
_space_group_name_H-M_alt        'P 1 21/n 1'
_atom_sites_solution_hydrogens   geom
_cell_angle_alpha                90
_cell_angle_beta                 94.940(3)
_cell_angle_gamma                90
_cell_formula_units_Z            2
_cell_length_a                   9.407(2)
_cell_length_b                   26.048(7)
_cell_length_c                   24.745(6)
_cell_measurement_reflns_used    15307
_cell_measurement_temperature    173.1500
_cell_measurement_theta_max      27.4500
_cell_measurement_theta_min      1.1372
_cell_volume                     6041(3)
_computing_cell_refinement       'CrystalClear (Rigaku Inc., 2007)'
_computing_data_collection       'CrystalClear (Rigaku Inc., 2007)'
_computing_data_reduction        'CrystalClear (Rigaku Inc., 2007)'
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'CIFTAB (Sheldrick, 2013)'
_computing_structure_refinement  'SHELXL (Sheldrick, 2014)'
_computing_structure_solution
;
'SHELXT (Sheldrick, 2014)'
;
_diffrn_ambient_temperature      173.1500
_diffrn_detector_area_resol_mean 28.5714
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measurement_details
;
scan:
	Number of images: 360
	           Slice: -110.0000 - 70.0000
	     Image width: 0.5000
	        Exp time: 55.0000
	   Rotation axis: Omega
	           Omega: 0.0000
	             Chi: 45.0000
	             Phi: 90.0000
	             XTD: 45.1094
	          2theta: -19.9928
scan:
	Number of images: 240
	           Slice: -80.0000 - 40.0000
	     Image width: 0.5000
	        Exp time: 55.0000
	   Rotation axis: Omega
	           Omega: 0.0000
	             Chi: 45.0000
	             Phi: 270.0000
	             XTD: 45.1094
	          2theta: -19.9928
;
_diffrn_measurement_device
;
Saturn724+ (2x2 bin mode)
;
_diffrn_measurement_device_details
;
AFC10: Fixed Chi 2 circle
;
_diffrn_measurement_device_type  'MM007-HF CCD(Saturn 724+)'
_diffrn_measurement_method       '\w scans at fixed \c = 45\%'
_diffrn_orient_matrix_type       d*Trek
_diffrn_orient_matrix_UB_11      -0.0181
_diffrn_orient_matrix_UB_12      -0.1026
_diffrn_orient_matrix_UB_13      0.0228
_diffrn_orient_matrix_UB_21      -0.0309
_diffrn_orient_matrix_UB_22      0.0100
_diffrn_orient_matrix_UB_23      0.0204
_diffrn_orient_matrix_UB_31      -0.0235
_diffrn_orient_matrix_UB_32      -0.0067
_diffrn_orient_matrix_UB_33      -0.0324
_diffrn_radiation_detector       CCD
_diffrn_radiation_monochromator  Confocal
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0624
_diffrn_reflns_av_unetI/netI     0.0727
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.999
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_k_max       31
_diffrn_reflns_limit_k_min       -31
_diffrn_reflns_limit_l_max       29
_diffrn_reflns_limit_l_min       -29
_diffrn_reflns_number            35724
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.999
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         25.499
_diffrn_reflns_theta_min         1.564
_diffrn_source                   'Rotating Anode'
_diffrn_source_current           24.0000
_diffrn_source_power             1.2000
_diffrn_source_voltage           50.0000
_exptl_absorpt_coefficient_mu    0.055
_exptl_absorpt_correction_T_max  1.0000
_exptl_absorpt_correction_T_min  0.58395
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'CrystalClear (Rigaku Inc., 2007)'
_exptl_crystal_colour            yellow
_exptl_crystal_colour_primary    yellow
_exptl_crystal_density_diffrn    0.973
_exptl_crystal_description       rod
_exptl_crystal_F_000             1876
_exptl_crystal_preparation       Luminescent
_exptl_crystal_recrystallization_method
'Re-crystallisation from solvent: dichloromethane and hexane'
_exptl_crystal_size_max          0.28
_exptl_crystal_size_mid          0.08
_exptl_crystal_size_min          0.05
_refine_diff_density_max         0.459
_refine_diff_density_min         -0.271
_refine_diff_density_rms         0.059
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.822
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     793
_refine_ls_number_reflns         11248
_refine_ls_number_restraints     708
_refine_ls_restrained_S_all      1.798
_refine_ls_R_factor_all          0.2101
_refine_ls_R_factor_gt           0.1681
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.1000P)^2^] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.3635
_refine_ls_wR_factor_ref         0.3789
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                7494
_reflns_number_total             11248
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            J-Mater-Chem-C-2016-4-5363.cif
_cod_data_source_block           mx4030_sq
_cod_database_code               7234831
_diffrn_number_total             14102
_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. Restrained distances
 C42-C41 = C43-C42 = C43-C38 = C39-C38 = C40-C39 = C41-C40
 1.39 with sigma of 0.01
 C63-C62 = C67-C62 = C67-C66 = C66-C65 = C65-C64 = C64-C63
 1.39 with sigma of 0.01
 C58A-C57A = C57A-C56A = C61A-C56A = C61A-C60A = C60A-C59A = C59A-C58A = C63A-
 C62A = C67A-C62A = C67A-C66A = C64A-C63A = C66A-C65A = C65A-C64A
 1.39 with sigma of 0.01
3. Uiso/Uaniso restraints and constraints
C38 \\sim C39 \\sim C40 \\sim C41 \\sim C42 \\sim C43 \\sim C38A \\sim C39A
\\sim C40A \\sim C41A \\sim C42A \\sim C43A: within 1.7A with sigma of 0.02 and
sigma for terminal atoms of 0.04
C56 \\sim C57 \\sim C58 \\sim C59 \\sim C60 \\sim C61 \\sim C56A \\sim C57A
\\sim C58A \\sim C59A \\sim C60A \\sim C61A: within 1.7A with sigma of 0.02 and
sigma for terminal atoms of 0.04
C62 \\sim C63 \\sim C64 \\sim C65 \\sim C66 \\sim C67 \\sim C62A \\sim C63A
\\sim C64A \\sim C65A \\sim C66A \\sim C67A: within 1.7A with sigma of 0.02 and
sigma for terminal atoms of 0.04
Uanis(C38) \\sim Ueq, Uanis(C39) \\sim Ueq, Uanis(C40) \\sim Ueq, Uanis(C41)
\\sim Ueq, Uanis(C42) \\sim Ueq, Uanis(C43) \\sim Ueq, Uanis(C38A) \\sim Ueq,
Uanis(C39A) \\sim Ueq, Uanis(C40A) \\sim Ueq, Uanis(C41A) \\sim Ueq,
Uanis(C42A) \\sim Ueq, Uanis(C43A) \\sim Ueq: with sigma of 0.01 and sigma for
terminal atoms of 0.02
Uanis(C56) \\sim Ueq, Uanis(C57) \\sim Ueq, Uanis(C58) \\sim Ueq, Uanis(C59)
\\sim Ueq, Uanis(C60) \\sim Ueq, Uanis(C61) \\sim Ueq, Uanis(C61A) \\sim Ueq,
Uanis(C60A) \\sim Ueq, Uanis(C59A) \\sim Ueq, Uanis(C58A) \\sim Ueq,
Uanis(C57A) \\sim Ueq, Uanis(C56A) \\sim Ueq: with sigma of 0.01 and sigma for
terminal atoms of 0.02
Uanis(C62) \\sim Ueq, Uanis(C63) \\sim Ueq, Uanis(C64) \\sim Ueq, Uanis(C65)
\\sim Ueq, Uanis(C66) \\sim Ueq, Uanis(C67) \\sim Ueq, Uanis(C63A) \\sim Ueq,
Uanis(C64A) \\sim Ueq, Uanis(C65A) \\sim Ueq, Uanis(C66A) \\sim Ueq,
Uanis(C67A) \\sim Ueq, Uanis(C62A) \\sim Ueq: with sigma of 0.01 and sigma for
terminal atoms of 0.02
4. Others
 Sof(C62A)=Sof(C63A)=Sof(H63A)=Sof(C64A)=Sof(H64A)=Sof(C65A)=Sof(H65A)=
 Sof(C66A)=Sof(H66A)=Sof(C67A)=Sof(H67A)=1-FVAR(1)
 Sof(C62)=Sof(C63)=Sof(H63)=Sof(C64)=Sof(H64)=Sof(C65)=Sof(H65)=Sof(C66)=
 Sof(H66)=Sof(C67)=Sof(H67)=FVAR(1)
 Sof(C56A)=Sof(C57A)=Sof(H57A)=Sof(C58A)=Sof(H58A)=Sof(C59A)=Sof(H59A)=
 Sof(C60A)=Sof(H60A)=Sof(C61A)=Sof(H61A)=1-FVAR(2)
 Sof(C56)=Sof(C57)=Sof(H57)=Sof(C58)=Sof(H58)=Sof(C59)=Sof(H59)=Sof(C60)=
 Sof(H60)=Sof(C61)=Sof(H61)=FVAR(2)
 Sof(C38A)=Sof(C39A)=Sof(H39A)=Sof(C40A)=Sof(H40A)=Sof(C41A)=Sof(H41A)=
 Sof(C42A)=Sof(H42A)=Sof(C43A)=Sof(H43A)=1-FVAR(3)
 Sof(C38)=Sof(C39)=Sof(H39)=Sof(C40)=Sof(H40)=Sof(C41)=Sof(H41)=Sof(C42)=
 Sof(H42)=Sof(C43)=Sof(H43)=FVAR(3)
5.a Aromatic/amide H refined with riding coordinates:
 C1(H1), C7(H7), C8(H8), C10(H10), C11(H11), C14(H14), C16(H16), C23(H23),
 C25(H25), C31(H31), C32(H32), C34(H34), C35(H35), C45(H45), C46(H46), C47(H47),
  C48(H48), C49(H49), C51(H51), C52(H52), C54(H54), C55(H55), C39(H39),
 C40(H40), C41(H41), C42(H42), C43(H43), C57(H57), C58(H58), C59(H59), C60(H60),
  C61(H61), C63(H63), C64(H64), C65(H65), C66(H66), C67(H67), C39A(H39A),
 C40A(H40A), C41A(H41A), C42A(H42A), C43A(H43A), C57A(H57A), C58A(H58A),
 C59A(H59A), C60A(H60A), C61A(H61A), C63A(H63A), C64A(H64A), C65A(H65A),
 C66A(H66A), C67A(H67A)
5.b Idealised Me refined as rotating group:
 C18(H18A,H18B,H18C), C19(H19A,H19B,H19C), C20(H20A,H20B,H20C), C27(H27A,H27B,
 H27C), C28(H28A,H28B,H28C), C29(H29A,H29B,H29C)
;
_shelx_res_checksum              56103
_shelx_hkl_checksum              67037
_shelx_fab_checksum              5372