Supercycloalkanes: dihydropyrazine-embedded macrocycles with flexible conformations resembling cycloalkanes
Qiu, Shuhai; Zhang, Li; Qu, Da-Hui; Wang, Zhaohui; Chemical Science 16 (2025) 20464–20472; doi:10.1039/D5SC06636K

data_1575899
_publ_section_title
;
 Supercycloalkanes: dihydropyrazine-embedded macrocycles with flexible
 conformations resembling cycloalkanes
;
_journal_issue                   43
_journal_name_full               'Chemical Science'
_journal_page_first              20464
_journal_page_last               20472
_journal_paper_doi               10.1039/D5SC06636K
_journal_volume                  16
_journal_year                    2025
_chemical_formula_sum            'C362 H338 Cl6 N12'
_chemical_formula_weight         5069.12
_chemical_name_systematic        DPP-H
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_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   mixed
_audit_creation_method           SHELXL-2014/7
_audit_update_record
;
2025-01-18 deposited with the CCDC.	2025-09-26 downloaded from the CCDC.
;
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_cell_measurement_theta_max      37.44
_cell_measurement_theta_min      2.82
_cell_volume                     20627(7)
_computing_cell_refinement       'Bruker SAINT'
_computing_data_collection       'Bruker APEX2'
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_computing_publication_material  'Bruker SHELXTL'
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_computing_structure_solution    'SHELXS-2014/7 (Sheldrick 2014)'
_diffrn_ambient_temperature      193(2)
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.955
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       '\f and \w scans'
_diffrn_radiation_type           GaK\a
_diffrn_radiation_wavelength     1.34139
_diffrn_reflns_av_R_equivalents  0.1768
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_diffrn_reflns_Laue_measured_fraction_full 0.999
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_diffrn_reflns_limit_h_max       29
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_diffrn_reflns_limit_k_min       -18
_diffrn_reflns_limit_l_max       39
_diffrn_reflns_limit_l_min       -40
_diffrn_reflns_number            256472
_diffrn_reflns_point_group_measured_fraction_full 0.999
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_diffrn_reflns_theta_full        53.594
_diffrn_reflns_theta_max         58.681
_diffrn_reflns_theta_min         1.850
_exptl_absorpt_coefficient_mu    0.457
_exptl_absorpt_correction_type   none
_exptl_crystal_density_diffrn    0.816
_exptl_crystal_description       block
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_refine_ls_extinction_method     none
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_refine_ls_hydrogen_treatment    constr
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_refine_ls_number_reflns         42623
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_refine_ls_R_factor_all          0.2899
_refine_ls_R_factor_gt           0.1660
_refine_ls_shift/su_max          0.009
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0033P)^2^+11.1461P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.3727
_refine_ls_wR_factor_ref         0.4246
_reflns_Friedel_coverage         0.000
_reflns_number_gt                10015
_reflns_number_total             42623
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            d5sc06636k2.cif
_cod_data_source_block           t_a_sq
_cod_depositor_comments
'Adding full bibliography for 1575895--1575899.cif.'
_cod_original_sg_symbol_H-M      'P 21/n'
_cod_database_code               1575899
_shelx_shelxl_version_number     2014/7
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