Positional isomerism-directed formation of hydrogen-bonded organic frameworks with distinct single-crystal transformation pathways.
Yang, Wenyan; Li, Lele; Xue, Xinlei; Deng, Shengyong; Wei, Peifa; Chemical communications (Cambridge, England) 61 (2025) 13113–13116; doi:10.1039/d5cc03678j

data_7134860
_publ_section_title
;
 Positional isomerism-directed formation of hydrogen-bonded organic
 frameworks with distinct single-crystal transformation pathways.
;
_journal_issue                   70
_journal_name_full               'Chemical communications (Cambridge, England)'
_journal_page_first              13113
_journal_page_last               13116
_journal_paper_doi               10.1039/d5cc03678j
_journal_volume                  61
_journal_year                    2025
_chemical_formula_moiety         'C54 H50 N2'
_chemical_formula_sum            'C54 H50 N2'
_chemical_formula_weight         726.96
_space_group_crystal_system      monoclinic
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_space_group_name_Hall           '-P 2ybc'
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Olex2 1.5
(compiled 2022.04.07 svn.rca3783a0 for OlexSys, GUI svn.r6498)
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_audit_update_record
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2025-07-25 deposited with the CCDC.	2025-07-28 downloaded from the CCDC.
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_cell_length_c                   22.0057(3)
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_cell_measurement_temperature    120(2)
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_cell_volume                     4035.07(8)
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_diffrn_ambient_temperature      120(2)
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_diffrn_measured_fraction_theta_max 0.968
_diffrn_measurement_device_type  'XtaLAB Synergy R, HyPix'
_diffrn_radiation_type           CuK\a
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_diffrn_reflns_av_unetI/netI     0.0332
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_exptl_absorpt_coefficient_mu    0.519
_exptl_absorpt_correction_T_max  1.00000
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CrysAlisPro 1.171.43.143a (Rigaku Oxford Diffraction, 2024)
Empirical absorption correction using spherical harmonics,
implemented in SCALE3 ABSPACK scaling algorithm.
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_exptl_crystal_density_diffrn    1.197
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_refine_ls_structure_factor_coef Fsqd
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'w=1/[\s^2^(Fo^2^)+(0.0501P)^2^+1.1412P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
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_cod_depositor_comments
'Adding full bibliography for 7134851--7134861.cif.'
_cod_database_code               7134860
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_shelx_estimated_absorpt_t_max   0.950
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_olex2_refinement_description
;
1.a Secondary CH2 refined with riding coordinates:
 C10(H10A,H10B), C11(H11A,H11B), C36(H36A,H36B), C37(H37A,H37B)
1.b Aromatic/amide H refined with riding coordinates:
 C4(H4), C5(H5), C7(H7), C8(H8), C14(H14), C15(H15), C17(H17), C18(H18),
 C20(H20), C21(H21), C22(H22), C24(H24), C25(H25), C26(H26), C27(H27), C30(H30),
  C31(H31), C33(H33), C34(H34), C40(H40), C41(H41), C43(H43), C44(H44),
 C46(H46), C47(H47), C48(H48), C50(H50), C51(H51), C52(H52), C53(H53)
1.c Idealised Me refined as rotating group:
 C9(H9A,H9B,H9C), C12(H12A,H12B,H12C), C35(H35A,H35B,H35C), C38(H38A,H38B,H38C)
;
_shelx_res_checksum              11270
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_olex2_submission_special_instructions 'No special instructions were received'