BINOL-like atropisomeric chiral nanographene.
Li, Shengtao; Li, Ranran; Zhang, Yi-Kang; Wang, Shutao; Ma, Bin; Zhang, Bin; An, Peng; Chemical science 14 (2023) 3286–3292; doi:10.1039/d2sc06244e

data_1568485
_publ_section_title
;
 BINOL-like atropisomeric chiral nanographene.
;
_journal_issue                   12
_journal_name_full               'Chemical science'
_journal_page_first              3286
_journal_page_last               3292
_journal_paper_doi               10.1039/d2sc06244e
_journal_volume                  14
_journal_year                    2023
_chemical_formula_moiety         'C124 H102 O2'
_chemical_formula_sum            'C124 H102 O2'
_chemical_formula_weight         1624.05
_space_group_crystal_system      monoclinic
_space_group_IT_number           15
_space_group_name_Hall           '-C 2yc'
_space_group_name_H-M_alt        'C 1 2/c 1'
_atom_sites_solution_hydrogens   geom
_audit_creation_date             2022-06-09
_audit_creation_method
;
Olex2 1.5
(compiled 2021.12.09 svn.r5202d8cf for OlexSys, GUI svn.r6439)
;
_audit_update_record
;
2022-08-01 deposited with the CCDC.	2023-02-21 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 95.069(4)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   16.1038(17)
_cell_length_b                   24.540(3)
_cell_length_c                   26.560(2)
_cell_measurement_reflns_used    8261
_cell_measurement_temperature    150.00
_cell_measurement_theta_max      28.24
_cell_measurement_theta_min      2.24
_cell_volume                     10455.1(19)
_computing_cell_refinement       'SAINT V8.38A (Bruker, 2018)'
_computing_data_collection       'Bruker APEX3'
_computing_data_reduction        'SAINT V8.38A (Bruker, 2018)'
_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      150.00
_diffrn_measured_fraction_theta_full 0.964
_diffrn_measured_fraction_theta_max 0.964
_diffrn_measurement_device_type  'Bruker APEX-III D8 VENTURE'
_diffrn_measurement_method       '\f and \w scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.1025
_diffrn_reflns_av_unetI/netI     0.1098
_diffrn_reflns_Laue_measured_fraction_full 0.964
_diffrn_reflns_Laue_measured_fraction_max 0.964
_diffrn_reflns_limit_h_max       18
_diffrn_reflns_limit_h_min       -18
_diffrn_reflns_limit_k_max       29
_diffrn_reflns_limit_k_min       -29
_diffrn_reflns_limit_l_max       30
_diffrn_reflns_limit_l_min       -31
_diffrn_reflns_number            35100
_diffrn_reflns_point_group_measured_fraction_full 0.964
_diffrn_reflns_point_group_measured_fraction_max 0.964
_diffrn_reflns_theta_full        24.998
_diffrn_reflns_theta_max         24.998
_diffrn_reflns_theta_min         2.080
_diffrn_source                   'fine-focus sealed tube'
_diffrn_source_current           1.4
_diffrn_source_power             0.07
_diffrn_source_voltage           50.0
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    0.059
_exptl_absorpt_correction_T_max  0.7457
_exptl_absorpt_correction_T_min  0.6733
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
SADABS-2016/2 (Bruker,2016/2) was used for absorption correction.
wR2(int) was 0.1309 before and 0.0678 after correction.
The Ratio of minimum to maximum transmission is 0.9029.
The \l/2 correction factor is Not present.
;
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.032
_exptl_crystal_description       block
_exptl_crystal_F_000             3448
_exptl_crystal_size_max          0.16
_exptl_crystal_size_mid          0.14
_exptl_crystal_size_min          0.12
_refine_diff_density_max         0.527
_refine_diff_density_min         -0.314
_refine_diff_density_rms         0.071
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.045
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     580
_refine_ls_number_reflns         8885
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.045
_refine_ls_R_factor_all          0.1946
_refine_ls_R_factor_gt           0.1053
_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^)+(0.1937P)^2^] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.3087
_refine_ls_wR_factor_ref         0.3512
_reflns_Friedel_coverage         0.000
_reflns_number_gt                4123
_reflns_number_total             8885
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            d2sc06244e2.cif
_cod_data_source_block           1_sq
_cod_depositor_comments          'Adding full bibliography for 1568485.cif.'
_cod_original_cell_volume        10455.2(18)
_cod_database_code               1568485
_shelx_shelxl_version_number     2018/3
_shelx_estimated_absorpt_t_max   0.993
_shelx_estimated_absorpt_t_min   0.991
_olex2_refinement_description
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2.a Aromatic/amide H refined with riding coordinates:
 C2(H2), C50(H50), C27(H27), C39(H39), C10(H10), C37(H37), C29(H29), C48(H48),
 C8(H8), C23(H23), C4(H4), C20(H20), C3(H3), C22(H22), C21(H21)
2.b Idealised Me refined as rotating group:
 C55(H55A,H55B,H55C), C57(H57A,H57B,H57C), C54(H54A,H54B,H54C), C62(H62A,H62B,
 H62C), C61(H61A,H61B,H61C), C58(H58A,H58B,H58C), C46(H46A,H46B,H46C), C45(H45A,
 H45B,H45C), C59(H59A,H59B,H59C), C47(H47A,H47B,H47C), C52(H52A,H52B,H52C),
 C53(H53A,H53B,H53C)
;
_shelx_res_checksum              96136
_shelx_hkl_checksum              82820
_shelx_fab_checksum              37393
_platon_squeeze_void_probe_radius 1.20
_olex2_submission_special_instructions 'No special instructions were received'