A tetrathiafulvalene-containing covalent organic nanobelt: preparation, crystal structure and application for sodium-ion batteries.
Wang, Xin; Zhang, Yuchan; Zhang, Lei; Gu, Qianfeng; Liu, Qi; Ren, Yang; Lee, Chun Sin; Zhang, Qichun; Chemical science 15 (2024) 20397–20402; doi:10.1039/d4sc06300g

data_1573170
_publ_section_title
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 A tetrathiafulvalene-containing covalent organic nanobelt: preparation,
 crystal structure and application for sodium-ion batteries.
;
_journal_issue                   48
_journal_name_full               'Chemical science'
_journal_page_first              20397
_journal_page_last               20402
_journal_paper_doi               10.1039/d4sc06300g
_journal_volume                  15
_journal_year                    2024
_chemical_formula_moiety         'C86 H56 B4 N4 O8 S4'
_chemical_formula_sum            'C86 H56 B4 N4 O8 S4'
_chemical_formula_weight         1444.82
_chemical_name_common            CityU-26
_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_Hall           '-P 1'
_space_group_name_H-M_alt        'P -1'
_atom_sites_solution_hydrogens   geom
_audit_creation_date             2024-05-31
_audit_creation_method
;
Olex2 1.5
(compiled 2023.03.06 svn.rbb2c1857 for OlexSys, GUI svn.r6748)
;
_audit_update_record
;
2024-06-12 deposited with the CCDC.	2024-11-11 downloaded from the CCDC.
;
_cell_angle_alpha                65.460(2)
_cell_angle_beta                 79.648(2)
_cell_angle_gamma                73.025(2)
_cell_formula_units_Z            2
_cell_length_a                   16.3894(3)
_cell_length_b                   17.8532(4)
_cell_length_c                   20.0109(5)
_cell_measurement_reflns_used    13130
_cell_measurement_temperature    300
_cell_measurement_theta_max      67.6020
_cell_measurement_theta_min      2.4440
_cell_volume                     5082.8(2)
_computing_molecular_graphics    'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2013/2 (Sheldrick, 2015)'
_computing_structure_solution    'olex2.solve 1.5 (Bourhis et al., 2015)'
_diffrn_ambient_temperature      300
_diffrn_detector                 'CCD area detector'
_diffrn_detector_area_resol_mean 7.9
_diffrn_detector_type            'Bruker SMART CCD 1K area detector'
_diffrn_measured_fraction_theta_full 0.962
_diffrn_measured_fraction_theta_max 0.953
_diffrn_measurement_device       'three-circle diffractometer'
_diffrn_measurement_device_type  'Bruker SMART CCD 1K area detector'
_diffrn_measurement_method       '\w scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54184
_diffrn_reflns_av_R_equivalents  0.0332
_diffrn_reflns_av_unetI/netI     0.0392
_diffrn_reflns_Laue_measured_fraction_full 0.962
_diffrn_reflns_Laue_measured_fraction_max 0.953
_diffrn_reflns_limit_h_max       19
_diffrn_reflns_limit_h_min       -16
_diffrn_reflns_limit_k_max       21
_diffrn_reflns_limit_k_min       -21
_diffrn_reflns_limit_l_max       24
_diffrn_reflns_limit_l_min       -21
_diffrn_reflns_number            55553
_diffrn_reflns_point_group_measured_fraction_full 0.962
_diffrn_reflns_point_group_measured_fraction_max 0.953
_diffrn_reflns_theta_full        67.684
_diffrn_reflns_theta_max         68.481
_diffrn_reflns_theta_min         2.433
_diffrn_source                   'sealed X-ray tube'
_diffrn_source_target            Mo
_exptl_absorpt_coefficient_mu    1.217
_exptl_absorpt_correction_T_max  1
_exptl_absorpt_correction_T_min  0.80606
_exptl_crystal_colour            Red
_exptl_crystal_density_diffrn    0.944
_exptl_crystal_description       CityU-26
_exptl_crystal_F_000             1496
_refine_diff_density_max         0.830
_refine_diff_density_min         -0.349
_refine_diff_density_rms         0.100
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.067
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     1004
_refine_ls_number_reflns         17835
_refine_ls_number_restraints     138
_refine_ls_restrained_S_all      1.065
_refine_ls_R_factor_all          0.1304
_refine_ls_R_factor_gt           0.1041
_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^)+(0.2500P)^2^]
 where P=(Fo^2^+2Fc^2^)/3
;
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.3175
_refine_ls_wR_factor_ref         0.3509
_reflns_Friedel_coverage         0.000
_reflns_number_gt                11033
_reflns_number_total             17835
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            d4sc06300g2.cif
_cod_data_source_block           cityu-26
_cod_depositor_comments          'Adding full bibliography for 1573170.cif.'
_cod_database_code               1573170
_shelxl_version_number           2013-2
_olex2_refinement_description
;
1. Rigid body (RIGU) restrains
 O6, O5, C43, C44, C46, H46, C48, H48, C47, C45, H45, B2, H47
 with sigma for 1-2 distances of 0.001 and sigma for 1-3 distances of 0.002
 O4, H41, H42, C41, H39, C42, C38, O3, C40, C39, C37, H40, B2
 with sigma for 1-2 distances of 0.001 and sigma for 1-3 distances of 0.002
2. Others
 Sof(O6)=Sof(O5)=Sof(C43)=Sof(C44)=Sof(C46)=Sof(H46)=Sof(C48)=Sof(H48)=
 Sof(C47)=Sof(H47)=Sof(C45)=Sof(H45)=1-FVAR(1)
 Sof(O4)=Sof(O3)=Sof(C37)=Sof(C38)=Sof(C40)=Sof(H40)=Sof(C42)=Sof(H42)=
 Sof(C41)=Sof(H41)=Sof(C39)=Sof(H39)=FVAR(1)
3.a Aromatic/amide H refined with riding coordinates:
 C50(H50), C32(H32), C34(H34), C52(H52), C46(H46), C48(H48), C47(H47),
 C45(H45), C49(H49), C23(H23), C78(H78), C51(H51), C3(H3), C73(H73), C77(H77),
 C66(H66), C81(H81), C67(H67), C57(H57), C35(H35), C55(H55), C72(H72), C21(H21),
  C24(H24), C68(H68), C74(H74), C33(H33), C71(H71), C22(H22), C80(H80),
 C84(H84), C79(H79), C4(H4), C15(H15), C65(H65), C56(H56), C83(H83), C18(H18),
 C58(H58), C17(H17), C86(H86), C28(H28), C2(H2), C8(H8), C1(H1), C27(H27),
 C10(H10), C16(H16), C7(H7), C9(H9), C29(H29), C30(H30), C89(H89), C92(H92),
 C91(H91), C90(H90), C40(H40), C42(H42), C41(H41), C39(H39)
3.b Fitted hexagon refined as free rotating group:
 C43(C44,C46,C48,C47,C45), C37(C38,C40,C42,C41,C39)
;
_smtbx_masks_special_details
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A solvent mask was calculated and 422 electrons were 
found in a volume of 2218\%A^3^ in 1 void per unit cell. 
This is consistent with the presence of 
4[C7H8] per Asymmetric Unit 
which account for 400 electrons 
per unit cell.
;
_shelx_res_checksum              73581
_shelx_hkl_checksum              89227
_shelx_fab_checksum              53005
_olex2_submission_special_instructions 'No special instructions were received'