Fully fused boron-doped polycyclic aromatic hydrocarbons: their synthesis, structure–property relationships, and self-assembly behavior in aqueous media
Narita, Hiroki; Choi, Heekyoung; Ito, Masato; Ando, Naoki; Ogi, Soichiro; Yamaguchi, Shigehiro; Chemical Science 13 (2022) 1484–1491; doi:10.1039/D1SC06710A

data_1565923
_publ_section_title
;
 Fully fused boron-doped polycyclic aromatic hydrocarbons: their
 synthesis, structure--property relationships, and self-assembly behavior
 in aqueous media
;
_journal_issue                   5
_journal_name_full               'Chemical Science'
_journal_page_first              1484
_journal_page_last               1491
_journal_paper_doi               10.1039/D1SC06710A
_journal_volume                  13
_journal_year                    2022
_chemical_formula_moiety         'C63 H53 B Cl2 O2 Si2'
_chemical_formula_sum            'C63 H53 B Cl2 O2 Si2'
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_audit_update_record
;
2021-11-26 deposited with the CCDC.	2022-01-06 downloaded from the CCDC.
;
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_computing_structure_refinement  'SHELXL-2018/1 (Sheldrick, 2018)'
_computing_structure_solution    'SHELXT-2014/5 (Sheldrick, 2014)'
_diffrn_ambient_temperature      123(2)
_diffrn_measured_fraction_theta_full 0.994
_diffrn_measured_fraction_theta_max 0.989
_diffrn_measurement_device_type
;
Rigaku Single Crystal X-ray diffractometer equipped with 
FR-X generator, Varimax optics, and PILATUS 200K photon 
counting detector
;
_diffrn_radiation_type           MoK\a
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_diffrn_reflns_av_unetI/netI     0.0483
_diffrn_reflns_Laue_measured_fraction_full 0.994
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_diffrn_reflns_limit_h_min       -11
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_diffrn_reflns_number            33495
_diffrn_reflns_point_group_measured_fraction_full 0.994
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_exptl_absorpt_correction_T_max  1.00000
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_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
CrysAlisPro 1.171.41.95a (Rigaku Oxford Diffraction, 2021)
Empirical absorption correction using spherical harmonics,
implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_crystal_colour            red
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_exptl_crystal_description       plate
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_refine_ls_extinction_method     none
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_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
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_refine_ls_number_reflns         11130
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.033
_refine_ls_R_factor_all          0.0845
_refine_ls_R_factor_gt           0.0580
_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^)+(0.0792P)^2^+1.8860P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1497
_refine_ls_wR_factor_ref         0.1636
_reflns_Friedel_coverage         0.000
_reflns_number_gt                8106
_reflns_number_total             11130
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            d1sc06710a2.cif
_cod_data_source_block           compd_10b
_cod_depositor_comments
'Adding full bibliography for 1565922--1565925.cif.'
_cod_database_code               1565923
_shelx_shelxl_version_number     2018/1
_shelx_estimated_absorpt_t_min   0.956
_shelx_estimated_absorpt_t_max   0.998
_exptl_absorpt_special_details
;
 ?
;
_shelx_res_checksum              1359
_shelx_hkl_checksum              20800