Mutually antagonistic molecular clips: symmetry-breaking non-covalent bonds at the chiral-nonchiral interface.
Bae, Sungryul; Jeong, Younjae; Lee, Dongwhan; Chemical science 16 (2025) 3459–3469; doi:10.1039/d4sc07655a

data_1573595
_publ_section_title
;
 Mutually antagonistic molecular clips: symmetry-breaking non-covalent
 bonds at the chiral-nonchiral interface.
;
_journal_issue                   8
_journal_name_full               'Chemical science'
_journal_page_first              3459
_journal_page_last               3469
_journal_paper_doi               10.1039/d4sc07655a
_journal_volume                  16
_journal_year                    2025
_chemical_formula_moiety         'C40 H33 N5 O5, 1[C7H8]'
_chemical_formula_sum            'C47 H41 N5 O5'
_chemical_formula_weight         755.85
_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   mixed
_audit_creation_date             2024-07-10
_audit_creation_method
;
Olex2 1.5
(compiled 2024.02.16 svn.r378c4104 for OlexSys, GUI svn.r6928)
;
_audit_update_record
;
2024-07-10 deposited with the CCDC.	2025-01-07 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 104.258(4)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   13.0754(15)
_cell_length_b                   19.067(2)
_cell_length_c                   15.680(2)
_cell_measurement_reflns_used    9917
_cell_measurement_temperature    100.00
_cell_measurement_theta_max      25.177
_cell_measurement_theta_min      2.333
_cell_volume                     3788.7(8)
_computing_cell_refinement       'SAINT V8.40B (?, 2016)'
_computing_data_reduction        'SAINT V8.40B (?, 2016)'
_computing_molecular_graphics    'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2018/3 (Sheldrick, 2015)'
_computing_structure_solution    'SHELXT 2018/2 (Sheldrick, 2018)'
_diffrn_ambient_temperature      100.00
_diffrn_measured_fraction_theta_full 0.983
_diffrn_measured_fraction_theta_max 0.977
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       '\f and \w scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0715
_diffrn_reflns_av_unetI/netI     0.0603
_diffrn_reflns_Laue_measured_fraction_full 0.983
_diffrn_reflns_Laue_measured_fraction_max 0.977
_diffrn_reflns_limit_h_max       16
_diffrn_reflns_limit_h_min       -16
_diffrn_reflns_limit_k_max       23
_diffrn_reflns_limit_k_min       -23
_diffrn_reflns_limit_l_max       19
_diffrn_reflns_limit_l_min       -19
_diffrn_reflns_number            33857
_diffrn_reflns_point_group_measured_fraction_full 0.983
_diffrn_reflns_point_group_measured_fraction_max 0.977
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         26.360
_diffrn_reflns_theta_min         2.112
_exptl_absorpt_coefficient_mu    0.087
_exptl_absorpt_correction_T_max  0.7454
_exptl_absorpt_correction_T_min  0.6398
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
SADABS-2016/2 (Bruker,2016/2) was used for absorption correction.
wR2(int) was 0.1229 before and 0.0854 after correction.
The Ratio of minimum to maximum transmission is 0.8583.
The \l/2 correction factor is Not present.
;
_exptl_crystal_colour            yellow
_exptl_crystal_colour_primary    yellow
_exptl_crystal_density_diffrn    1.325
_exptl_crystal_description       block
_exptl_crystal_F_000             1592
_exptl_crystal_size_max          0.178
_exptl_crystal_size_mid          0.167
_exptl_crystal_size_min          0.16
_refine_diff_density_max         0.656
_refine_diff_density_min         -0.356
_refine_diff_density_rms         0.079
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.084
_refine_ls_hydrogen_treatment    refU
_refine_ls_matrix_type           full
_refine_ls_number_parameters     509
_refine_ls_number_reflns         7569
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.084
_refine_ls_R_factor_all          0.1369
_refine_ls_R_factor_gt           0.0787
_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^)+(0.1362P)^2^+4.7308P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2005
_refine_ls_wR_factor_ref         0.2743
_reflns_Friedel_coverage         0.000
_reflns_number_gt                4541
_reflns_number_total             7569
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            d4sc07655a4.cif
_cod_data_source_block           raccstarni
_cod_depositor_comments
'Adding full bibliography for 1573595--1573598.cif.'
_cod_database_code               1573595
_shelx_shelxl_version_number     2018/3
_shelx_estimated_absorpt_t_max   0.986
_shelx_estimated_absorpt_t_min   0.985
_olex2_refinement_description
;
1.a Secondary CH2 refined with riding coordinates:
 C015(H01A,H01B), C018(H01E,H01F), C01B(H01I,H01J)
1.b Aromatic/amide H refined with riding coordinates:
 N007(H007), C00P(H00P), C00R(H00R), C00U(H00U), C00V(H00V), C00X(H00X),
 C00Y(H00Y), C00Z(H00Z), C010(H010), C011(H011), C012(H012), C013(H013),
 C014(H014), C016(H016), C019(H019), C01C(H01K)
1.c Idealised Me refined as rotating group:
 C01K(H01L,H01M,H01N)
;
_smtbx_masks_void_probe_radius   1.2
_smtbx_masks_void_truncation_radius 1.2
_shelx_res_checksum              18699
_shelx_fab_checksum              72981
_olex2_submission_special_instructions 'No special instructions were received'