Tweezer-type binding cavity formed by the helical folding of a carbazole–pyridine oligomer
Jang, Hye Jin; Lee, Seungwon; An, Byung Jun; Song, Geunmoo; Jeon, Hae-Geun; Jeong, Kyu-Sung; Chemical Communications  (2022) –; doi:10.1039/D1CC06569F

data_7129518
_publ_section_title
;
 Tweezer-type binding cavity formed by the helical folding of a
 carbazole--pyridine oligomer
;
_journal_name_full               'Chemical Communications'
_journal_paper_doi               10.1039/D1CC06569F
_journal_year                    2022
_chemical_formula_moiety         '3(H2 O), C121 H109 N9'
_chemical_formula_sum            'C121 H115 N9 O3'
_chemical_formula_weight         1743.21
_space_group_crystal_system      monoclinic
_space_group_IT_number           15
_space_group_name_Hall           '-C 2yc'
_space_group_name_H-M_alt        'C 1 2/c 1'
_atom_sites_solution_hydrogens   mixed
_audit_creation_date             2021-11-16
_audit_creation_method
;
Olex2 1.3
(compiled 2020.11.12 svn.r5f609507 for OlexSys, GUI svn.r6408)
;
_audit_update_record
;
2021-11-16 deposited with the CCDC.	2021-12-23 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 106.42(3)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   22.767(5)
_cell_length_b                   23.169(5)
_cell_length_c                   20.718(4)
_cell_measurement_reflns_used    114724
_cell_measurement_temperature    100
_cell_measurement_theta_max      33.749
_cell_measurement_theta_min      0.401
_cell_volume                     10483(4)
_computing_cell_refinement       'HKL3000sm (Otwinowski & Minor, 1997)'
_computing_data_collection       'PAL BL2D-SMDC Program (Shin et. al, 2016)'
_computing_data_reduction        'HKL3000sm (Otwinowski & Minor, 1997)'
_computing_molecular_graphics    'Olex2 1.3 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.3 (Dolomanov et al., 2009)'
_computing_structure_refinement  'ShelXL (Sheldrick, 2015)'
_computing_structure_solution    'SHELXT 2018/2 (Sheldrick, 2018)'
_diffrn_ambient_temperature      100.0
_diffrn_measured_fraction_theta_full 0.969
_diffrn_measured_fraction_theta_max 0.801
_diffrn_measurement_device_type  'Rayonix MX225HS CCD area detector'
_diffrn_measurement_method       'omega scan'
_diffrn_radiation_type           synchrotron
_diffrn_radiation_wavelength     0.700000
_diffrn_reflns_av_R_equivalents  0.0789
_diffrn_reflns_av_unetI/netI     0.0617
_diffrn_reflns_Laue_measured_fraction_full 0.969
_diffrn_reflns_Laue_measured_fraction_max 0.801
_diffrn_reflns_limit_h_max       32
_diffrn_reflns_limit_h_min       -32
_diffrn_reflns_limit_k_max       30
_diffrn_reflns_limit_k_min       -30
_diffrn_reflns_limit_l_max       29
_diffrn_reflns_limit_l_min       -29
_diffrn_reflns_number            62934
_diffrn_reflns_point_group_measured_fraction_full 0.969
_diffrn_reflns_point_group_measured_fraction_max 0.801
_diffrn_reflns_theta_full        24.835
_diffrn_reflns_theta_max         33.702
_diffrn_reflns_theta_min         1.445
_diffrn_source                   'PLSII 2D bending magnet'
_exptl_absorpt_coefficient_mu    0.064
_exptl_absorpt_correction_T_max  1.000
_exptl_absorpt_correction_T_min  0.935
_exptl_absorpt_correction_type   empirical
_exptl_absorpt_process_details   'HKL3000sm Scalepack(Otwinowski et.al,2003)'
_exptl_crystal_colour            Yellow
_exptl_crystal_density_diffrn    1.105
_exptl_crystal_description       Blcok
_exptl_crystal_F_000             3712
_exptl_crystal_size_max          0.17
_exptl_crystal_size_mid          0.09
_exptl_crystal_size_min          0.09
_refine_diff_density_max         0.444
_refine_diff_density_min         -0.338
_refine_diff_density_rms         0.060
_refine_ls_extinction_coef       0.0040(5)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc^2^\l^3^/sin(2\q)]^-1/4^
_refine_ls_extinction_method     'SHELXL-2017/1 (Sheldrick 2017)'
_refine_ls_goodness_of_fit_ref   1.096
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     650
_refine_ls_number_reflns         17530
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.096
_refine_ls_R_factor_all          0.0866
_refine_ls_R_factor_gt           0.0666
_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^)+(0.1182P)^2^+0.2911P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1870
_refine_ls_wR_factor_ref         0.1997
_reflns_Friedel_coverage         0.000
_reflns_number_gt                12343
_reflns_number_total             17530
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            d1cc06569f2.cif
_cod_data_source_block           bj01_x_a
_cod_database_code               7129518
_shelx_shelxl_version_number     2017/1
_olex2_refinement_description
;
1. Shared sites
{H15D, H58C}
2. Others
 Fixed Sof: O68(0.5) H68A(0.5) H68B(0.5) N40(0.5) C41(0.5) H41(0.5) C56(0.6)
 H56A(0.6) H56B(0.6) H56C(0.6) C57(0.6) H57A(0.6) H57B(0.6) H57C(0.6) C58(0.6)
 H58A(0.6) H58B(0.6) H58C(0.6) C156(0.4) H15A(0.4) H15B(0.4) H15C(0.4)
 C157(0.4) H15D(0.4) H15E(0.4) H15F(0.4) C158(0.4) H15G(0.4) H15H(0.4) H15I(0.4)
 Fixed U12: O68(0) N40(0) C41(0)
 Fixed U23: O68(0) N40(0) C41(0)
 Fixed Uiso: H67A(0.05) H67B(0.05) H68A(0.053) H68B(0.053) H3(0.032)
 H16(0.031) H6(0.034) H8(0.035) H11(0.036) H13(0.036) H19(0.036) H21(0.034)
 H24(0.035) H26(0.035) H29(0.043) H30(0.048) H31(0.053) H32(0.046) H36(0.034)
 H37(0.034) H38(0.033) H41(0.037) H42(0.036) H52A(0.066) H52B(0.066)
 H52C(0.066) H53A(0.073) H53B(0.073) H53C(0.073) H54A(0.061) H54B(0.061)
 H54C(0.061) H60A(0.066) H60B(0.066) H60C(0.066) H61A(0.067) H61B(0.067)
 H61C(0.067) H62A(0.062) H62B(0.062) H62C(0.062) H64A(0.113) H64B(0.113)
 H64C(0.113) H65A(0.139) H65B(0.139) H65C(0.139) H66A(0.118) H66B(0.118)
 H66C(0.118) H56A(0.107) H56B(0.107) H56C(0.107) H57A(0.112) H57B(0.112)
 H57C(0.112) H58A(0.091) H58B(0.091) H58C(0.091) H15A(0.087) H15B(0.087)
 H15C(0.087) H15D(0.104) H15E(0.104) H15F(0.104) H15G(0.103) H15H(0.103)
 H15I(0.103)
 Fixed X: H67A(0.507817) H67B(0.564226) O68(0.5) H68A(0.507725) H68B(0.492877)
 H3(0.504506) H16(0.590896) N40(0.5) H6(0.307835) H8(0.371604) H11(0.477879)
 H13(0.635191) H19(0.734061) H21(0.780821) H24(0.73199) H26(0.594236)
 H29(0.6622) H30(0.758264) H31(0.807632) H32(0.759712) H36(0.446328)
 H37(0.365999) H38(0.345266) C41(0.5) H41(0.500001) H42(0.58311) H52A(0.560406)
 H52B(0.616266) H52C(0.627769) H53A(0.532973) H53B(0.561224) H53C(0.504095)
 H54A(0.676352) H54B(0.661271) H54C(0.638473) H60A(0.694164) H60B(0.680717)
 H60C(0.625823) H61A(0.754308) H61B(0.757939) H61C(0.773693) H62A(0.597777)
 H62B(0.652933) H62C(0.647996) H64A(0.765635) H64B(0.834803) H64C(0.790746)
 H65A(0.854595) H65B(0.881388) H65C(0.812685) H66A(0.862905) H66B(0.909514)
 H66C(0.888417) H56A(0.217037) H56B(0.180069) H56C(0.212726) H57A(0.314822)
 H57B(0.241734) H57C(0.274385) H58A(0.265955) H58B(0.232855) H58C(0.305867)
 H15A(0.262322) H15B(0.200723) H15C(0.225354) H15D(0.306976) H15E(0.255984)
 H15F(0.324023) H15G(0.21251) H15H(0.196166) H15I(0.252346)
 Fixed Y: H67A(0.511068) H67B(0.532792) H68A(0.512359) H68B(0.534421)
 H3(0.61306) H16(0.476254) H6(0.625546) H8(0.786514) H11(0.834111)
 H13(0.772912) H19(0.591365) H21(0.422744) H24(0.318202) H26(0.268558)
 H29(0.435713) H30(0.428174) H31(0.512408) H32(0.602242) H36(0.302615)
 H37(0.32145) H38(0.417183) H41(0.787484) H42(0.735918) H52A(0.88229)
 H52B(0.923712) H52C(0.856142) H53A(0.914052) H53B(0.958888) H53C(0.919531)
 H54A(0.852929) H54B(0.919231) H54C(0.870024) H60A(0.235141) H60B(0.168649)
 H60C(0.214407) H61A(0.213492) H61B(0.168298) H61C(0.234858) H62A(0.182818)
 H62B(0.13737) H62C(0.182704) H64A(0.546593) H64B(0.534636) H64C(0.481795)
 H65A(0.589838) H65B(0.593841) H65C(0.614076) H66A(0.445416) H66B(0.496611)
 H66C(0.485993) H56A(0.666155) H56B(0.723909) H56C(0.717002) H57A(0.729508)
 H57B(0.73284) H57C(0.673837) H58A(0.810759) H58B(0.811501) H58C(0.815895)
 H15A(0.678912) H15B(0.712118) H15C(0.660393) H15D(0.817219) H15E(0.797664)
 H15F(0.772403) H15G(0.725267) H15H(0.779809) H15I(0.783048)
 Fixed Z: H67A(0.609743) H67B(0.636406) O68(0.75) H68A(0.713657)
 H68B(0.767016) H3(0.578385) H16(0.785734) N40(0.75) H6(0.410086) H8(0.465357)
 H11(0.553456) H13(0.680181) H19(0.955872) H21(0.980747) H24(0.92223)
 H26(0.761107) H29(0.67772) H30(0.755151) H31(0.805456) H32(0.774859)
 H36(0.574867) H37(0.4772) H38(0.440827) C41(0.75) H41(0.75) H42(0.820062)
 H52A(0.725892) H52B(0.724438) H52C(0.738488) H53A(0.550964) H53B(0.610393)
 H53C(0.612722) H54A(0.645484) H54B(0.62609) H54C(0.570419) H60A(0.967983)
 H60B(0.948422) H60C(0.93128) H61A(0.826335) H61B(0.885751) H61C(0.902912)
 H62A(0.811804) H62B(0.830732) H62C(0.771152) H64A(1.09591) H64B(1.139119)
 H64C(1.1076) H65A(0.987484) H65B(1.067562) H65C(1.031739) H66A(1.051089)
 H66B(1.082151) H66C(1.002584) H56A(0.381974) H56B(0.353859) H56C(0.432719)
 H57A(0.300153) H57B(0.273305) H57C(0.304142) H58A(0.424326) H58B(0.345135)
 H58C(0.372198) H15A(0.299884) H15B(0.300027) H15C(0.351798) H15D(0.370624)
 H15E(0.303803) H15F(0.319955) H15G(0.437295) H15H(0.388063) H15I(0.454976)
;
_smtbx_masks_void_probe_radius   1.2
_smtbx_masks_void_truncation_radius 1.2
_shelx_res_checksum              4259
_shelx_fab_checksum              47807
_olex2_submission_special_instructions 'No special instructions were received'