U-shaped stereoscopic design strategy toward N-doped nanographene segment.
Zhang, Dongyang; Zhang, Fengyuan; Du, Hanyun; Liu, Fei; Yi, Xiaohui; Chen, Jun; Hu, Ben-Lin; RSC advances 14 (2024) 11771–11774; doi:10.1039/d4ra00788c

data_7248420
_publ_section_title
;
 U-shaped stereoscopic design strategy toward N-doped nanographene
 segment.
;
_journal_issue                   17
_journal_name_full               'RSC advances'
_journal_page_first              11771
_journal_page_last               11774
_journal_paper_doi               10.1039/d4ra00788c
_journal_volume                  14
_journal_year                    2024
_chemical_formula_moiety         'C64 H60 N4'
_chemical_formula_sum            'C64 H60 N4'
_chemical_formula_weight         885.16
_chemical_name_common            BPQ
_chemical_name_systematic        Bis(pyreneloquinoxaline)
_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
_atom_sites_solution_primary     dual
_audit_creation_date             2023-07-25
_audit_creation_method
;
Olex2 1.5
(compiled 2022.04.07 svn.rca3783a0 for OlexSys, GUI svn.r6498)
;
_audit_update_record
;
2024-01-02 deposited with the CCDC.	2024-04-09 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 110.4310(10)
_cell_angle_gamma                90
_cell_formula_units_Z            8
_cell_length_a                   36.4386(8)
_cell_length_b                   9.7054(3)
_cell_length_c                   30.3886(7)
_cell_measurement_reflns_used    8272
_cell_measurement_temperature    194.00
_cell_measurement_theta_max      78.72
_cell_measurement_theta_min      3.10
_cell_volume                     10070.9(5)
_computing_cell_refinement       'SAINT V8.40B (Bruker, 2019)'
_computing_data_collection       'APEX4 V2022.10-1 (Bruker, 2022)'
_computing_data_reduction        'SAINT V8.40B (Bruker, 2019)'
_computing_molecular_graphics    'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2019/3 (Sheldrick, 2015)'
_computing_structure_solution    'SHELXT 2018/2 (Sheldrick, 2018)'
_diffrn_ambient_temperature      194.00
_diffrn_detector                 CPAD
_diffrn_detector_area_resol_mean 7.41
_diffrn_detector_type            'Bruker PHOTON III'
_diffrn_measured_fraction_theta_full 0.994
_diffrn_measured_fraction_theta_max 0.948
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'Bruker D8 VENTURE dual wavelength Mo/Cu'
_diffrn_measurement_method       '\w and \f scans'
_diffrn_measurement_specimen_support 'nylon loop'
_diffrn_radiation_monochromator  'Helios Multi-layer Optic'
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54178
_diffrn_reflns_av_R_equivalents  0.0811
_diffrn_reflns_av_unetI/netI     0.0545
_diffrn_reflns_Laue_measured_fraction_full 0.994
_diffrn_reflns_Laue_measured_fraction_max 0.948
_diffrn_reflns_limit_h_max       45
_diffrn_reflns_limit_h_min       -43
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_l_max       23
_diffrn_reflns_limit_l_min       -37
_diffrn_reflns_number            50391
_diffrn_reflns_point_group_measured_fraction_full 0.994
_diffrn_reflns_point_group_measured_fraction_max 0.948
_diffrn_reflns_theta_full        67.679
_diffrn_reflns_theta_max         79.943
_diffrn_reflns_theta_min         3.104
_diffrn_source                   'microfocus sealed X-ray tube'
_diffrn_source_current           1.1
_diffrn_source_power             0.05500000000000001
_diffrn_source_type              'Incoatec I\ms DIAMOND'
_diffrn_source_voltage           50.0
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    0.515
_exptl_absorpt_correction_T_max  0.7543
_exptl_absorpt_correction_T_min  0.6438
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
SADABS-2016/2 (Bruker,2016/2) was used for absorption correction.
wR2(int) was 0.1635 before and 0.0712 after correction.
The Ratio of minimum to maximum transmission is 0.8535.
The \l/2 correction factor is Not present.
;
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.168
_exptl_crystal_description       plate
_exptl_crystal_F_000             3776
_exptl_crystal_recrystallization_method Sublimation
_exptl_crystal_size_max          0.13
_exptl_crystal_size_mid          0.12
_exptl_crystal_size_min          0.1
_refine_diff_density_max         0.345
_refine_diff_density_min         -0.371
_refine_diff_density_rms         0.077
_refine_ls_extinction_coef       0.00063(7)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc^2^\l^3^/sin(2\q)]^-1/4^
_refine_ls_extinction_method     'SHELXL-2019/2 (Sheldrick 2019)'
_refine_ls_goodness_of_fit_ref   1.075
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     688
_refine_ls_number_reflns         10415
_refine_ls_number_restraints     144
_refine_ls_restrained_S_all      1.101
_refine_ls_R_factor_all          0.1057
_refine_ls_R_factor_gt           0.0711
_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^)+(0.1244P)^2^+5.4549P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1930
_refine_ls_wR_factor_ref         0.2310
_reflns_Friedel_coverage         0.000
_reflns_number_gt                6624
_reflns_number_total             10415
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            d4ra00788c2.cif
_cod_data_source_block           cu_230723lu_lgpz219261_0m
_cod_depositor_comments
;
The following automatic conversions were performed:

data item '_diffrn_radiation_probe' value 'X-ray' was changed to
'x-ray' in accordance with the
/home/data/users/saulius/crontab/automatic-downloads/rss-feeds/RSC/lib/dictionaries/cif_core.dic
dictionary named 'cif_core.dic' version 2.4.2 last updated on
2011-04-26.

Automatic conversion script
Id: cif_fix_values 8170 2020-07-09 18:12:32Z antanas 
;
_cod_original_sg_symbol_H-M      'C 2/c'
_cod_database_code               7248420
_shelx_shelxl_version_number     2019/3
_shelx_estimated_absorpt_t_max   0.950
_shelx_estimated_absorpt_t_min   0.936
_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
2. Uiso/Uaniso restraints and constraints
C2 \\sim C1 \\sim C3 \\sim C4 \\sim C4A \\sim C3A \\sim C1A: within 2A with
sigma of 0.01 and sigma for terminal atoms of 0.02 within 2A
C21 \\sim C22 \\sim C24 \\sim C23 \\sim C22A \\sim C24A \\sim C23A: within 2A
with sigma of 0.01 and sigma for terminal atoms of 0.02 within 2A
3. Others
 Sof(C22A)=Sof(H22D)=Sof(H22E)=Sof(H22F)=Sof(C24A)=Sof(H24D)=Sof(H24E)=
 Sof(H24F)=Sof(C23A)=Sof(H23D)=Sof(H23E)=Sof(H23F)=1-FVAR(1)
 Sof(C22)=Sof(H22A)=Sof(H22B)=Sof(H22C)=Sof(C24)=Sof(H24A)=Sof(H24B)=Sof(H24C)=
 Sof(C23)=Sof(H23A)=Sof(H23B)=Sof(H23C)=FVAR(1)
 Sof(C4A)=Sof(H4AA)=Sof(H4AB)=Sof(H4AC)=Sof(C3A)=Sof(H3AA)=Sof(H3AB)=Sof(H3AC)=
 Sof(C1A)=Sof(H1AA)=Sof(H1AB)=Sof(H1AC)=1-FVAR(2)
 Sof(C1)=Sof(H1A)=Sof(H1B)=Sof(H1C)=Sof(C3)=Sof(H3A)=Sof(H3B)=Sof(H3C)=Sof(C4)=
 Sof(H4A)=Sof(H4B)=Sof(H4C)=FVAR(2)
4.a Secondary CH2 refined with riding coordinates:
 C39(H39A,H39B), C32(H32A,H32B), C40(H40A,H40B), C31(H31A,H31B)
4.b Aromatic/amide H refined with riding coordinates:
 C18(H18), C53(H53), C44(H44), C35(H35), C34(H34), C28(H28), C6(H6), C51(H51),
 C46(H46), C29(H29), C49(H49), C48(H48), C13(H13), C11(H11), C9(H9), C8(H8)
4.c Idealised Me refined as rotating group:
 C59(H59A,H59B,H59C), C58(H58A,H58B,H58C), C60(H60A,H60B,H60C), C62(H62A,H62B,
 H62C), C63(H63A,H63B,H63C), C64(H64A,H64B,H64C), C1(H1A,H1B,H1C), C22(H22A,
 H22B,H22C), C24(H24A,H24B,H24C), C3(H3A,H3B,H3C), C4(H4A,H4B,H4C), C23(H23A,
 H23B,H23C), C22A(H22D,H22E,H22F), C24A(H24D,H24E,H24F), C23A(H23D,H23E,H23F),
 C4A(H4AA,H4AB,H4AC), C3A(H3AA,H3AB,H3AC), C1A(H1AA,H1AB,H1AC)
;
_smtbx_masks_void_probe_radius   1.2
_smtbx_masks_void_truncation_radius 1.2
_shelx_res_checksum              87163
_shelx_hkl_checksum              8032
_shelx_fab_checksum              34690
_olex2_diffrn_ambient_temperature_device 'Oxford Cryosystems'
_olex2_submission_special_instructions 'No special instructions were received'
_site                            XU