Dynamically Stable co-Assembled Supramolecular BOPPY Systems with Chiral Amplification
Sun, Yingzhu; Yu, Changjiang; Qian, Wanping; Zhang, Hong-Tao; Jiao, Lijuan; Li, Jiazhu; Liu, Minghua; Hao, Erhong; Chemical Communications  (2023) –; doi:10.1039/D3CC04727J

data_7132243
_publ_section_title
;
 Dynamically Stable co-Assembled Supramolecular BOPPY Systems with Chiral
 Amplification
;
_journal_name_full               'Chemical Communications'
_journal_paper_doi               10.1039/D3CC04727J
_journal_year                    2023
_chemical_absolute_configuration rm
_chemical_formula_moiety         'C20 H21 B2 F4 N5'
_chemical_formula_sum            'C20 H21 B2 F4 N5'
_chemical_formula_weight         429.04
_space_group_crystal_system      monoclinic
_space_group_IT_number           5
_space_group_name_Hall           'C 2y'
_space_group_name_H-M_alt        'C 1 2 1'
_atom_sites_solution_hydrogens   geom
_audit_creation_date             2021-12-13
_audit_creation_method
;
Olex2 1.2
(compiled 2015.01.26 svn.r3150 for OlexSys, GUI svn.r1)
;
_audit_update_record
;
2022-12-24 deposited with the CCDC.	2023-10-23 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 92.331(13)
_cell_angle_gamma                90
_cell_formula_units_Z            8
_cell_length_a                   19.215(2)
_cell_length_b                   8.7897(9)
_cell_length_c                   24.398(3)
_cell_measurement_reflns_used    4891
_cell_measurement_temperature    293
_cell_measurement_theta_max      66.25
_cell_measurement_theta_min      3.63
_cell_volume                     4117.3(8)
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'ShelXL (Sheldrick, 2008)'
_diffrn_ambient_temperature      293
_diffrn_measured_fraction_theta_full 0.993
_diffrn_measured_fraction_theta_max 0.993
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       '\f and \w scans'
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54178
_diffrn_reflns_av_R_equivalents  0.0548
_diffrn_reflns_av_unetI/netI     0.0737
_diffrn_reflns_Laue_measured_fraction_full 0.993
_diffrn_reflns_Laue_measured_fraction_max 0.993
_diffrn_reflns_limit_h_max       22
_diffrn_reflns_limit_h_min       -22
_diffrn_reflns_limit_k_max       9
_diffrn_reflns_limit_k_min       -10
_diffrn_reflns_limit_l_max       28
_diffrn_reflns_limit_l_min       -28
_diffrn_reflns_number            18422
_diffrn_reflns_point_group_measured_fraction_full 0.931
_diffrn_reflns_point_group_measured_fraction_max 0.931
_diffrn_reflns_theta_full        65.995
_diffrn_reflns_theta_max         65.995
_diffrn_reflns_theta_min         3.626
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    0.923
_exptl_absorpt_correction_T_max  0.7531
_exptl_absorpt_correction_T_min  0.5736
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
SADABS-2016/2 (Bruker,2016/2) was used for absorption correction.
wR2(int) was 0.1207 before and 0.0633 after correction.
The Ratio of minimum to maximum transmission is 0.7617.
The \l/2 correction factor is Not present.
;
_exptl_crystal_colour            'metallic yellowish yellow'
_exptl_crystal_colour_lustre     metallic
_exptl_crystal_colour_modifier   yellowish
_exptl_crystal_colour_primary    yellow
_exptl_crystal_density_diffrn    1.384
_exptl_crystal_description       cube
_exptl_crystal_F_000             1776
_exptl_crystal_size_max          0.2
_exptl_crystal_size_mid          0.15
_exptl_crystal_size_min          0.12
_refine_diff_density_max         0.176
_refine_diff_density_min         -0.262
_refine_diff_density_rms         0.050
_refine_ls_abs_structure_details
;
 Flack x determined using 1383 quotients [(I+)-(I-)]/[(I+)+(I-)]
 (Parsons, Flack and Wagner, Acta Cryst. B69 (2013) 249-259).
;
_refine_ls_abs_structure_Flack   -0.22(11)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.938
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     565
_refine_ls_number_reflns         6694
_refine_ls_number_restraints     183
_refine_ls_restrained_S_all      0.927
_refine_ls_R_factor_all          0.0806
_refine_ls_R_factor_gt           0.0504
_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^)+(0.0730P)^2^] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1212
_refine_ls_wR_factor_ref         0.1353
_reflns_Friedel_coverage         0.750
_reflns_Friedel_fraction_full    0.860
_reflns_Friedel_fraction_max     0.860
_reflns_number_gt                4496
_reflns_number_total             6694
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            d3cc04727j2.cif
_cod_data_source_block           1b-S
_cod_original_cell_volume        4117.4(8)
_cod_database_code               7132243
_olex2_refinement_description
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All N(H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2. Rigid bond restraints
 All non-hydrogen atoms
 with sigma for 1-2 distances of 0.01 and sigma for 1-3 distances of 0.01
3.a Ternary CH refined with riding coordinates:
 C00V(H00V), C011(H011)
3.b Aromatic/amide H refined with riding coordinates:
 N00H(H00H), N00I(H00I), C00J(H00J), C00K(H00K), C00X(H00X), C00Y(H00Y),
 C010(H010), C012(H012), C013(H013), C014(H014), C015(H015), C016(H016),
 C017(H017), C018(H018), C01A(H01A), C01B(H01R), C01C(H01S), C01D(H01D),
 C01E(H01T), C01L(H01L), C01P(H01P), C01Q(H01Q)
3.c Idealised Me refined as rotating group:
 C019(H01M,H01N,H01O), C01F(H01B,H01C,H01E), C01H(H01U,H01V,H01W), C01J(H01F,
 H01G,H01H), C01M(H01X,H01Y,H), C01O(H01I,H01J,H01K)
;
_shelx_res_checksum              57508
_shelx_hkl_checksum              95342
_shelx_shelxl_version_number     2014/7
_olex2_submission_special_instructions 'No special instructions were received'