Distorted B/O-containing nanographenes with tunable optical properties.
Guo, Jiaxiang; Zhang, Tianyu; Li, Zeyi; Ye, Kaiqi; Wang, Yue; Dou, Chuandong; Chemical communications (Cambridge, England) 59 (2023) 2644–2647; doi:10.1039/d2cc06376j

data_7131353
_publ_section_title
;
 Distorted B/O-containing nanographenes with tunable optical properties.
;
_journal_issue                   18
_journal_name_full               'Chemical communications (Cambridge, England)'
_journal_page_first              2644
_journal_page_last               2647
_journal_paper_doi               10.1039/d2cc06376j
_journal_volume                  59
_journal_year                    2023
_chemical_absolute_configuration unk
_chemical_formula_moiety         'C114 H105 B3 O6'
_chemical_formula_sum            'C114 H105 B3 O6'
_chemical_formula_weight         1603.573
_chemical_name_systematic        HBC-3BO
_space_group_crystal_system      triclinic
_space_group_IT_number           1
_space_group_name_Hall           'P 1'
_space_group_name_H-M_alt        'P 1'
_symmetry_Int_Tables_number      1
_audit_block_doi                 10.5517/ccdc.csd.cc2dkrj8
_audit_creation_date             2023-01-20
_audit_creation_method
;
Olex2 1.5-dev
(compiled 2023.01.20 svn.r024a95a1 for OlexSys, GUI svn.r6444)
;
_audit_update_record
;
2023-01-27 deposited with the CCDC.	2023-02-03 downloaded from the CCDC.
;
_cell_angle_alpha                107.678(4)
_cell_angle_beta                 94.661(4)
_cell_angle_gamma                94.132(4)
_cell_formula_units_Z            1
_cell_length_a                   5.9000(4)
_cell_length_b                   19.5951(16)
_cell_length_c                   20.0766(17)
_cell_measurement_reflns_used    9945
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      29.607
_cell_measurement_theta_min      2.693
_cell_volume                     2192.7(3)
_computing_cell_refinement       'SAINT V8.40A (?, 2016)'
_computing_data_reduction        'SAINT V8.40A (?, 2016)'
_computing_molecular_graphics    'Olex2 1.5-dev (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.5-dev (Dolomanov et al., 2009)'
_computing_structure_refinement  'olex2.refine 1.5-dev (Bourhis et al., 2015)'
_computing_structure_solution    'olex2.solve (Bourhis et al., 2015)'
_diffrn_ambient_temperature      100.00
_diffrn_measured_fraction_theta_full 0.9981
_diffrn_measured_fraction_theta_max 0.9981
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       '\f and \w scans'
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.1763
_diffrn_reflns_av_unetI/netI     0.1708
_diffrn_reflns_Laue_measured_fraction_full 0.9981
_diffrn_reflns_Laue_measured_fraction_max 0.9981
_diffrn_reflns_limit_h_max       8
_diffrn_reflns_limit_h_min       -8
_diffrn_reflns_limit_k_max       27
_diffrn_reflns_limit_k_min       -27
_diffrn_reflns_limit_l_max       27
_diffrn_reflns_limit_l_min       -27
_diffrn_reflns_number            112560
_diffrn_reflns_point_group_measured_fraction_full 0.9954
_diffrn_reflns_point_group_measured_fraction_max 0.9954
_diffrn_reflns_theta_full        24.9981
_diffrn_reflns_theta_max         25.00
_diffrn_reflns_theta_min         2.54
_exptl_absorpt_coefficient_mu    0.073
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            red
_exptl_crystal_colour_primary    red
_exptl_crystal_density_diffrn    1.214
_exptl_crystal_description       block
_exptl_crystal_F_000             852.466
_exptl_crystal_preparation       Luminescent
_exptl_crystal_recrystallization_method
'Re-crystallisation from solvent: CHCl3/CH3OH'
_exptl_crystal_size_max          0.15
_exptl_crystal_size_mid          0.13
_exptl_crystal_size_min          0.12
_refine_diff_density_max         0.5766
_refine_diff_density_min         -0.5865
_refine_diff_density_rms         0.1320
_refine_ls_abs_structure_details
'Hooft, R.W.W., Straver, L.H., Spek, A.L. (2010). J. Appl. Cryst., 43, 665-668.'
_refine_ls_abs_structure_Flack   0.4(8)
_refine_ls_d_res_high            0.8409
_refine_ls_d_res_low             8.0050
_refine_ls_goodness_of_fit_ref   1.0761
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_constraints    156
_refine_ls_number_parameters     1134
_refine_ls_number_reflns         15317
_refine_ls_number_restraints     723
_refine_ls_restrained_S_all      1.0498
_refine_ls_R_factor_all          0.1377
_refine_ls_R_factor_gt           0.0992
_refine_ls_shift/su_max          -0.0022
_refine_ls_shift/su_mean         0.0000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0994P)^2^+8.7507P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2498
_refine_ls_wR_factor_ref         0.2725
_reflns_Friedel_coverage         0.993
_reflns_limit_h_max              7
_reflns_limit_h_min              -7
_reflns_limit_k_max              23
_reflns_limit_k_min              -23
_reflns_limit_l_max              23
_reflns_limit_l_min              -23
_reflns_number_gt                10973
_reflns_number_total             15317
_reflns_threshold_expression     I>=2u(I)
_cod_data_source_file            d2cc06376j2.cif
_cod_data_source_block           1
_cod_original_sg_symbol_Hall     ' P 1'
_cod_database_code               7131353
_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. Restrained distances
3. Uiso/Uaniso restraints and constraints
Uanis(C64) \\sim Ueq, Uanis(C63) \\sim Ueq, Uanis(C62) \\sim Ueq, Uanis(C66)
\\sim Ueq, Uanis(C67) \\sim Ueq, Uanis(C65) \\sim Ueq: with sigma of 0.005 and
sigma for terminal atoms of 0.01
Uanis(C54) \\sim Ueq: with sigma of 0.005 and sigma for terminal atoms of 0.01
4. Rigid body (RIGU) restrains
 C00Y, C02J, C11, C12, C13, C25, C26, C27, C28, C36, C37, C38, C39, C40, C47,
 C48, C49, C50, C51, C52, C53, C54, C59, C60, C61, C62, C63, C64, C65, C66, C67,
  C90, C41, C42, C88, C89, C111, C112, C113, C29, C30, C35, B2, O4, B1, C14,
 C24, O1, C78, C87, C68, C77, O3, B3, C91, C100, O5, C101, C110, O6, C1, C10, O2
 with sigma for 1-2 distances of 0.004 and sigma for 1-3 distances of 0.004
 C103, C106, C105, C107, C104
 with sigma for 1-2 distances of 0.004 and sigma for 1-3 distances of 0.004
5.a Me refined with riding coordinates:
 C107(H10i,H10g,H10h)
5.b Aromatic/amide H refined with riding coordinates:
 C2(H2), C8(H8), C9(H9), C15(H15), C16(H16), C23(H23), C29(H29), C35(H35),
 C41(H41), C47(H47), C53(H53), C59(H59), C69(H69), C70(H70), C76(H76), C79(H79),
  C85(H85), C86(H86), C92(H92), C93(H93), C99(H99), C102(H102), C108(H108),
 C109(H109)
5.c Idealised Me refined as rotating group:
 C5(H5a,H5b,H5c), C6(H6a,H6b,H6c), C7(H7a,H7b,H7c), C19(H19a,H19b,H19c),
 C20(H20a,H20b,H20c), C21(H21a,H21b,H21c), C32(H32a,H32b,H32c), C33(H33a,H33b,
 H33c), C34(H34a,H34b,H34c), C44(H44a,H44b,H44c), C45(H45a,H45b,H45c), C46(H46a,
 H46b,H46c), C56(H56a,H56b,H56c), C57(H57a,H57b,H57c), C58(H58a,H58b,H58c),
 C73(H73a,H73b,H73c), C74(H74a,H74b,H74c), C75(H75a,H75b,H75c), C82(H82a,H82b,
 H82c), C83(H83a,H83b,H83c), C84(H84a,H84b,H84c), C96(H96a,H96b,H96c), C97(H97a,
 H97b,H97c), C98(H98a,H98b,H98c), C105(H10a,H10b,H10c), C106(H10d,H10e,H10f)
;
_olex2_submission_special_instructions 'No special instructions were received'