Fluorescence emission enhancement of a T-shaped benzimidazole with a mechanically-interlocked 'suit'.
Xu, Houyang; Lin, Meng-Di; Yuan, Jun; Zhou, Baiyang; Mu, Yingxiao; Huo, Yanping; Zhu, Kelong; Chemical communications (Cambridge, England) 57 (2021) 3239–3242; doi:10.1039/d0cc07471c

data_7127975
_publ_section_title
;
 Fluorescence emission enhancement of a T-shaped benzimidazole with a
 mechanically-interlocked 'suit'.
;
_journal_issue                   26
_journal_name_full
'Chemical communications (Cambridge, England)'
_journal_page_first              3239
_journal_page_last               3242
_journal_paper_doi               10.1039/d0cc07471c
_journal_volume                  57
_journal_year                    2021
_chemical_formula_moiety
'4(C21.46 H24.81 O6.38), 4(C34 H35 N2 O), 4(B F4), 4(C13.18 H12.66 O3.62)'
_chemical_formula_sum            'C30 H20 B F4 N2 O12'
_chemical_formula_weight         687.29
_chemical_melting_point          245
_chemical_name_common            suitane
_chemical_name_systematic        suitane
_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
_atom_sites_solution_primary     direct
_audit_creation_date             2020-11-10
_audit_creation_method
;
Olex2 1.2
(compiled 2018.05.29 svn.r3508 for OlexSys, GUI svn.r5506)
;
_audit_update_record
;
2020-11-12 deposited with the CCDC.	2021-02-19 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 115.234(2)
_cell_angle_gamma                90
_cell_formula_units_Z            1
_cell_length_a                   15.4345(8)
_cell_length_b                   27.2605(16)
_cell_length_c                   18.4100(11)
_cell_measurement_reflns_used    9574
_cell_measurement_temperature    100.0
_cell_measurement_theta_max      58.630
_cell_measurement_theta_min      2.705
_cell_volume                     7006.9(7)
_computing_cell_refinement       'SAINT V8.40A (?, 2016)'
_computing_data_reduction        'SAINT V8.40A (?, 2016)'
_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    'ShelXS (Sheldrick, 2008)'
_diffrn_ambient_temperature      100.0
_diffrn_measured_fraction_theta_full 0.988
_diffrn_measured_fraction_theta_max 0.973
_diffrn_measurement_device_type  'Bruker D8 VENTURE PHOTON III MetalJet'
_diffrn_radiation_type           GaK\a
_diffrn_radiation_wavelength     1.34138
_diffrn_reflns_av_R_equivalents  0.0402
_diffrn_reflns_av_unetI/netI     0.0322
_diffrn_reflns_Laue_measured_fraction_full 0.988
_diffrn_reflns_Laue_measured_fraction_max 0.973
_diffrn_reflns_limit_h_max       19
_diffrn_reflns_limit_h_min       -19
_diffrn_reflns_limit_k_max       34
_diffrn_reflns_limit_k_min       -34
_diffrn_reflns_limit_l_max       23
_diffrn_reflns_limit_l_min       -23
_diffrn_reflns_number            74132
_diffrn_reflns_point_group_measured_fraction_full 0.988
_diffrn_reflns_point_group_measured_fraction_max 0.973
_diffrn_reflns_theta_full        53.594
_diffrn_reflns_theta_max         59.432
_diffrn_reflns_theta_min         2.705
_exptl_absorpt_coefficient_mu    0.080
_exptl_absorpt_correction_T_max  0.7516
_exptl_absorpt_correction_T_min  0.6347
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
SADABS-2016/2 (Bruker,2016/2) was used for absorption correction.
wR2(int) was 0.1113 before and 0.0629 after correction.
The Ratio of minimum to maximum transmission is 0.8445.
The \l/2 correction factor is Not present.
;
_exptl_crystal_colour            'clear light colourless'
_exptl_crystal_colour_lustre     clear
_exptl_crystal_colour_modifier   light
_exptl_crystal_colour_primary    colourless
_exptl_crystal_density_diffrn    0.163
_exptl_crystal_description       block
_exptl_crystal_F_000             351
_exptl_crystal_size_max          0.33
_exptl_crystal_size_mid          0.23
_exptl_crystal_size_min          0.21
_refine_diff_density_max         0.739
_refine_diff_density_min         -0.399
_refine_diff_density_rms         0.087
_refine_ls_extinction_coef       0.0063(5)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc^2^\l^3^/sin(2\q)]^-1/4^
_refine_ls_extinction_method     'SHELXL-2018/1 (Sheldrick 2018)'
_refine_ls_goodness_of_fit_ref   1.027
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     1182
_refine_ls_number_reflns         15104
_refine_ls_number_restraints     88
_refine_ls_restrained_S_all      1.026
_refine_ls_R_factor_all          0.1087
_refine_ls_R_factor_gt           0.0891
_refine_ls_shift/su_max          2.591
_refine_ls_shift/su_mean         0.016
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.1659P)^2^+4.1985P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2639
_refine_ls_wR_factor_ref         0.2832
_reflns_Friedel_coverage         0.000
_reflns_number_gt                11274
_reflns_number_total             15104
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            d0cc07471c2.cif
_cod_data_source_block           b20100801a0122_0m
_cod_depositor_comments
'Adding full bibliography for 7127974--7127975.cif.'
_cod_database_code               7127975
_shelx_shelxl_version_number     2018/1
_olex2_refinement_description
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups, All N(H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2. Restrained distances
 O001-C00S \\sim O0-C1AA
 with sigma of 0.02
 O001-C01A \\sim O0-C4CA
 with sigma of 0.02
 O002-C00W \\sim O4-C2BA
 with sigma of 0.02
 O002-C011 \\sim O4-C3
 with sigma of 0.02
 O003-C013 \\sim O3AA-C8
 with sigma of 0.02
 O003-C016 \\sim O3AA-C7
 with sigma of 0.02
 O004-C00X \\sim O1-C2CA
 with sigma of 0.02
 O004-C01E \\sim O1-C01F
 with sigma of 0.02
 O005-C017 \\sim O3-C2
 with sigma of 0.02
 O005-C018 \\sim O3-C1
 with sigma of 0.02
 O006-C01G \\sim O2-C0AA
 with sigma of 0.02
 O006-C01N \\sim O2-C8AA
 with sigma of 0.02
 O00A-C019 \\sim O0AA-C6
 with sigma of 0.02
 O00A-C01O \\sim O0AA-C1BA
 with sigma of 0.02
 O00B-C01K \\sim O00C-C01L
 with sigma of 0.02
 O00B-C01S \\sim O00C-C9AA
 with sigma of 0.02
 C00S-C00X \\sim C1AA-C2CA
 with sigma of 0.02
 C00S-C01H \\sim C1AA-C4AA
 with sigma of 0.02
 C00W-C016 \\sim C2BA-C7
 with sigma of 0.02
 C00X-C01M \\sim C2CA-C5AA
 with sigma of 0.02
 C011-C017 \\sim C3-C2
 with sigma of 0.02
 C013-C019 \\sim C8-C6
 with sigma of 0.02
 C013-C01J \\sim C8-C5BA
 with sigma of 0.02
 C018-C01E \\sim C1-C01F
 with sigma of 0.02
 C019-C01X \\sim C6-C3BA
 with sigma of 0.02
 C01A-C01G \\sim C4CA-C0AA
 with sigma of 0.02
 O01F-C01Z \\sim O01G-C01{
 with sigma of 0.02
 O01F-C025 \\sim O01G-C0
 with sigma of 0.02
 C01H-C01T \\sim C4AA-C6AA
 with sigma of 0.02
 C01J-C01Y \\sim C5BA-C6BA
 with sigma of 0.02
 C01K-C01O \\sim C01L-C1BA
 with sigma of 0.02
 C01M-C01R \\sim C5AA-C7AA
 with sigma of 0.02
 C01N-C01S \\sim C8AA-C9AA
 with sigma of 0.02
 C01R-C01T \\sim C7AA-C6AA
 with sigma of 0.02
 C01T-C025 \\sim C6AA-C0
 with sigma of 0.02
 C01X-C020 \\sim C3BA-C9
 with sigma of 0.02
 C01Y-C020 \\sim C6BA-C9
 with sigma of 0.02
 C020-C02B \\sim C9-C7BA
 with sigma of 0.02
 O022-C029 \\sim O6-C10
 with sigma of 0.02
 O022-C02B \\sim O6-C7BA
 with sigma of 0.02
 O001-C00X \\sim O0-C2CA
 with sigma of 0.04
 O001-C01G \\sim O0-C0AA
 with sigma of 0.04
 O001-C01H \\sim O0-C4AA
 with sigma of 0.04
 O002-C016 \\sim O4-C7
 with sigma of 0.04
 O002-C017 \\sim O4-C2
 with sigma of 0.04
 O003-C00W \\sim O3AA-C2BA
 with sigma of 0.04
 O003-C019 \\sim O3AA-C6
 with sigma of 0.04
 O003-C01J \\sim O3AA-C5BA
 with sigma of 0.04
 O004-C00S \\sim O1-C1AA
 with sigma of 0.04
 O004-C018 \\sim O1-C1
 with sigma of 0.04
 O004-C01M \\sim O1-C5AA
 with sigma of 0.04
 O005-C011 \\sim O3-C3
 with sigma of 0.04
 O005-C01E \\sim O3-C01F
 with sigma of 0.04
 O006-C01A \\sim O2-C4CA
 with sigma of 0.04
 O006-C01S \\sim O2-C9AA
 with sigma of 0.04
 O00A-C013 \\sim O0AA-C8
 with sigma of 0.04
 O00A-C01K \\sim O0AA-C01L
 with sigma of 0.04
 O00A-C01X \\sim O0AA-C3BA
 with sigma of 0.04
 O00B-C01N \\sim O00C-C8AA
 with sigma of 0.04
 O00B-C01O \\sim O00C-C1BA
 with sigma of 0.04
 C00S-C01A \\sim C1AA-C4CA
 with sigma of 0.04
 C00S-C01M \\sim C1AA-C5AA
 with sigma of 0.04
 C00S-C01T \\sim C1AA-C6AA
 with sigma of 0.04
 C00W-C011 \\sim C2BA-C3
 with sigma of 0.04
 C00X-C01E \\sim C2CA-C01F
 with sigma of 0.04
 C00X-C01H \\sim C2CA-C4AA
 with sigma of 0.04
 C00X-C01R \\sim C2CA-C7AA
 with sigma of 0.04
 C013-C016 \\sim C8-C7
 with sigma of 0.04
 C013-C01X \\sim C8-C3BA
 with sigma of 0.04
 C013-C01Y \\sim C8-C6BA
 with sigma of 0.04
 C017-C018 \\sim C2-C1
 with sigma of 0.04
 C019-C01J \\sim C6-C5BA
 with sigma of 0.04
 C019-C01O \\sim C6-C1BA
 with sigma of 0.04
 C019-C020 \\sim C6-C9
 with sigma of 0.04
 O01F-C01T \\sim O01G-C6AA
 with sigma of 0.04
 C01G-C01N \\sim C0AA-C8AA
 with sigma of 0.04
 C01H-C01R \\sim C4AA-C7AA
 with sigma of 0.04
 C01H-C025 \\sim C4AA-C0
 with sigma of 0.04
 C01J-C020 \\sim C5BA-C9
 with sigma of 0.04
 C01K-C01S \\sim C01L-C9AA
 with sigma of 0.04
 C01M-C01T \\sim C5AA-C6AA
 with sigma of 0.04
 C01R-C025 \\sim C7AA-C0
 with sigma of 0.04
 C01X-C01Y \\sim C3BA-C6BA
 with sigma of 0.04
 C01X-C02B \\sim C3BA-C7BA
 with sigma of 0.04
 C01Y-C02B \\sim C6BA-C7BA
 with sigma of 0.04
 C01Z-C025 \\sim C01{-C0
 with sigma of 0.04
 C01Z-C028 \\sim C01{-C4
 with sigma of 0.04
 C020-O022 \\sim C9-O6
 with sigma of 0.04
 C029-C02B \\sim C10-C7BA
 with sigma of 0.04
3. Others
 Sof(C0AA)=Sof(H0AA)=Sof(H0AB)=Sof(O0)=Sof(C1AA)=Sof(C4CA)=Sof(H4CA)=Sof(H4CB)=
 Sof(C2CA)=Sof(C4AA)=Sof(H4AA)=Sof(O1)=Sof(C5AA)=Sof(H5AA)=Sof(C6AA)=Sof(O2)=
 Sof(C01F)=Sof(H1AA)=Sof(HG)=Sof(C7AA)=Sof(H7AA)=Sof(C0)=Sof(H0)=Sof(C8AA)=
 Sof(H8AA)=Sof(C1)=Sof(H1A)=Sof(H1B)=Sof(O01G)=Sof(C9AA)=Sof(H9AA)=Sof(H9AB)=
 Sof(O3)=Sof(C01{)=Sof(H01{)=Sof(O00C)=Sof(C2)=Sof(H2)=Sof(C01L)=Sof(H2AA)=
 Sof(C3)=Sof(H3A)=Sof(H3B)=Sof(C1BA)=Sof(H1BA)=Sof(H1BB)=Sof(O4)=Sof(O0AA)=
 Sof(C2BA)=Sof(H2BA)=Sof(H2BB)=Sof(C6)=Sof(C7)=Sof(H7A)=Sof(H7B)=Sof(C02I)=
 Sof(H02I)=Sof(C8)=Sof(C3BA)=Sof(H3BA)=Sof(O3AA)=Sof(C5BA)=Sof(H5BA)=Sof(C9)=
 Sof(C10)=Sof(H10)=Sof(C6BA)=Sof(H6BA)=Sof(H6BB)=Sof(C7BA)=Sof(H7BA)=Sof(H7BB)=
 Sof(O6)=1-FVAR(1)
 Sof(O001)=Sof(O002)=Sof(O003)=Sof(O004)=Sof(O005)=Sof(O006)=Sof(O00A)=
 Sof(O00B)=Sof(C00S)=Sof(C00W)=Sof(H00A)=Sof(H00B)=Sof(C00X)=Sof(C011)=
 Sof(H01A)=Sof(H01B)=Sof(C013)=Sof(C016)=Sof(H01C)=Sof(H01D)=Sof(C017)=
 Sof(H017)=Sof(C018)=Sof(H01E)=Sof(H01F)=Sof(C019)=Sof(C01A)=Sof(H01G)=
 Sof(H01H)=Sof(C01E)=Sof(H01I)=Sof(H01J)=Sof(O01F)=Sof(C01G)=Sof(H01K)=
 Sof(H01L)=Sof(C01H)=Sof(H01M)=Sof(C01J)=Sof(H01N)=Sof(C01K)=Sof(H01O)=
 Sof(H01P)=Sof(C01M)=Sof(H01Q)=Sof(C01N)=Sof(H01R)=Sof(H01S)=Sof(C01O)=
 Sof(H01T)=Sof(H01U)=Sof(C01R)=Sof(H01V)=Sof(C01S)=Sof(H01W)=Sof(H01X)=
 Sof(C01T)=Sof(C01X)=Sof(H01Y)=Sof(C01Y)=Sof(H01Z)=Sof(C01Z)=Sof(H01)=Sof(HF)=
 Sof(C020)=Sof(O022)=Sof(C025)=Sof(H02A)=Sof(H02B)=Sof(C028)=Sof(C029)=
 Sof(H029)=Sof(C02A)=Sof(H02C)=Sof(C02B)=Sof(H02D)=FVAR(1)
 Sof(C02E)=Sof(C4A)=Sof(H4A)=1-FVAR(2)
 Sof(C02D)=Sof(H02E)=Sof(C4)=Sof(H4)=FVAR(2)
 Sof(C11)=1-FVAR(3)
 Sof(C026)=FVAR(3)
 Sof(C02H)=1-FVAR(4)
 Sof(C02G)=Sof(H02G)=FVAR(4)
4.a Secondary CH2 refined with riding coordinates:
 C00W(H00A,H00B), C011(H01A,H01B), C016(H01C,H01D), C018(H01E,H01F), C01A(H01G,
 H01H), C01E(H01I,H01J), C01G(H01K,H01L), C01K(H01O,H01P), C01N(H01R,H01S),
 C01O(H01T,H01U), C01S(H01W,H01X), C01Z(H01,HF), C025(H02A,H02B), C0AA(H0AA,
 H0AB), C4CA(H4CA,H4CB), C01F(H1AA,HG), C1(H1A,H1B), C9AA(H9AA,H9AB), C3(H3A,
 H3B), C1BA(H1BA,H1BB), C2BA(H2BA,H2BB), C7(H7A,H7B), C6BA(H6BA,H6BB),
 C7BA(H7BA,H7BB)
4.b Aromatic/amide H refined with riding coordinates:
 N007(H007), N008(H008), C00H(H00H), C00J(H00J), C00K(H00K), C00M(H00M),
 C00P(H00P), C00T(H00T), C00U(H00U), C00Y(H00Y), C00Z(H00Z), C010(H010),
 C012(H012), C015(H015), C017(H017), C01B(H3AA), C01C(H6AA), C01H(H01M),
 C01J(H01N), C01M(H01Q), C01R(H01V), C01U(H8BA), C01X(H01Y), C01Y(H01Z),
 C029(H029), C02A(H02C), C02B(H02D), C02D(H02E), C02G(H02G), C4AA(H4AA),
 C5AA(H5AA), C7AA(H7AA), C0(H0), C8AA(H8AA), C01{(H01{), C2(H2), C01L(H2AA),
 C4(H4), C02I(H02I), C3BA(H3BA), C5BA(H5BA), C10(H10), C4A(H4A)
4.c Idealised Me refined as rotating group:
 C01P(H0BA,H,HA), C01Q(H4BA,HB,HC), C01W(H9BA,HD,HE), C023(H02F,H02H,H02J),
 C027(H02K,H02L,H02M), C02C(H02N,H02O,H02P)
;
_olex2_submission_original_sample_id Suitane
_olex2_submission_special_instructions 'No special instructions were received'