Pnictogen bonding in imide derivatives for chiral folding and self-assembly.
Wang, Zhuoer; Cao, Zhaozhen; Hao, Aiyou; Xing, Pengyao; Chemical science 15 (2024) 6924–6933; doi:10.1039/d4sc00554f

data_1571404
_publ_section_title
;
 Pnictogen bonding in imide derivatives for chiral folding and
 self-assembly.
;
_journal_issue                   18
_journal_name_full               'Chemical science'
_journal_page_first              6924
_journal_page_last               6933
_journal_paper_doi               10.1039/d4sc00554f
_journal_volume                  15
_journal_year                    2024
_chemical_absolute_configuration rm
_chemical_formula_moiety         '2(C11 H10 Br N O3)'
_chemical_formula_sum            'C22 H20 Br2 N2 O6'
_chemical_formula_weight         568.22
_space_group_crystal_system      monoclinic
_space_group_IT_number           4
_space_group_name_Hall           'P 2yb'
_space_group_name_H-M_alt        'P 1 21 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     dual
_audit_creation_date             2023-05-17
_audit_creation_method
;
Olex2 1.3
(compiled 2020.02.04 svn.rd84adfe8 for OlexSys, GUI svn.r6032)
;
_audit_update_record
;
2023-11-22 deposited with the CCDC.	2024-04-05 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 99.000(6)
_cell_angle_gamma                90
_cell_formula_units_Z            2
_cell_length_a                   8.6432(6)
_cell_length_b                   5.5418(3)
_cell_length_c                   22.9285(12)
_cell_measurement_reflns_used    4203
_cell_measurement_temperature    173.15
_cell_measurement_theta_max      30.1450
_cell_measurement_theta_min      2.6620
_cell_volume                     1084.73(11)
_computing_molecular_graphics    'Olex2 1.3 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.3 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2018/3 (Sheldrick, 2015)'
_computing_structure_solution    'SHELXT 2018/2 (Sheldrick, 2018)'
_diffrn_ambient_temperature      173.15
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.863
_diffrn_measurement_device_type  'XtaLAB Synergy, Dualflex, HyPix'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0630
_diffrn_reflns_av_unetI/netI     0.0764
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.863
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_k_max       7
_diffrn_reflns_limit_k_min       -7
_diffrn_reflns_limit_l_max       31
_diffrn_reflns_limit_l_min       -28
_diffrn_reflns_number            16523
_diffrn_reflns_point_group_measured_fraction_full 0.996
_diffrn_reflns_point_group_measured_fraction_max 0.826
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         30.407
_diffrn_reflns_theta_min         2.678
_exptl_absorpt_coefficient_mu    3.780
_exptl_crystal_density_diffrn    1.740
_exptl_crystal_description       block
_exptl_crystal_F_000             568
_refine_diff_density_max         0.491
_refine_diff_density_min         -0.588
_refine_diff_density_rms         0.080
_refine_ls_abs_structure_details
;
 Flack x determined using 1373 quotients [(I+)-(I-)]/[(I+)+(I-)]
 (Parsons, Flack and Wagner, Acta Cryst. B69 (2013) 249-259).
;
_refine_ls_abs_structure_Flack   0.012(14)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.009
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     293
_refine_ls_number_reflns         5412
_refine_ls_number_restraints     1
_refine_ls_restrained_S_all      1.009
_refine_ls_R_factor_all          0.0694
_refine_ls_R_factor_gt           0.0390
_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^)+(0.0126P)^2^+0.3131P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0724
_refine_ls_wR_factor_ref         0.0827
_reflns_Friedel_coverage         0.747
_reflns_Friedel_fraction_full    0.994
_reflns_Friedel_fraction_max     0.781
_reflns_number_gt                3859
_reflns_number_total             5412
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            d4sc00554f2.cif
_cod_data_source_block           1
_cod_depositor_comments
'Adding full bibliography for 1571402--1571406.cif.'
_cod_database_code               1571404
_shelx_shelxl_version_number     2018/3
_olex2_refinement_description
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups
 At 1.5 times of:
  All C(H,H,H) groups, All O(H) groups
2.a Ternary CH refined with riding coordinates:
 C00C(H00G), C00T(H00T)
2.b Secondary CH2 refined with riding coordinates:
 C00K(H00D,H00E), C5(H5A,H5B)
2.c Aromatic/amide H refined with riding coordinates:
 C008(H008), C00B(H00F), C00L(H00L), C00N(H00N), C00S(H00S), C00U(H00U)
2.d Idealised Me refined as rotating group:
 C006(H00A,H00B,H00C), C00R(H00I,H00J,H00K)
2.e Idealised tetrahedral OH refined as rotating group:
 O00E(H00H), O00Q(H00Q)
;
_shelx_res_checksum              25514
_olex2_submission_special_instructions 'No special instructions were received'