B-embedded disulfide-bridged π-conjugated compounds: structures and optical tuning.
Ye, Kaishun; Li, Gang; Li, Feiyang; Shi, Chao; Jiang, Zhen; Zhang, Fuzheng; Li, Qiuxia; Su, Jie; Song, Dandan; Yuan, Aihua; Physical chemistry chemical physics : PCCP 26 (2024) 2395–2401; doi:10.1039/d3cp05304k

data_7247876
_publ_section_title
;
 B-embedded disulfide-bridged &#x3c0;-conjugated compounds: structures and
 optical tuning.
;
_journal_issue                   3
_journal_name_full               'Physical chemistry chemical physics : PCCP'
_journal_page_first              2395
_journal_page_last               2401
_journal_paper_doi               10.1039/d3cp05304k
_journal_volume                  26
_journal_year                    2024
_chemical_formula_moiety         'C36 H24 B N S2'
_chemical_formula_sum            'C36 H24 B N S2'
_chemical_formula_weight         545.49
_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_Hall           '-P 1'
_space_group_name_H-M_alt        'P -1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     dual
_audit_creation_date             2022-08-03
_audit_creation_method
;
Olex2 1.2
(compiled 2018.05.29 svn.r3508 for OlexSys, GUI svn.r5506)
;
_audit_update_record
;
2023-03-24 deposited with the CCDC.	2023-12-15 downloaded from the CCDC.
;
_cell_angle_alpha                103.921(3)
_cell_angle_beta                 97.005(3)
_cell_angle_gamma                98.421(3)
_cell_formula_units_Z            4
_cell_length_a                   12.1328(6)
_cell_length_b                   12.2744(5)
_cell_length_c                   19.0272(9)
_cell_measurement_reflns_used    4400
_cell_measurement_temperature    150(2)
_cell_measurement_theta_max      74.32
_cell_measurement_theta_min      3.73
_cell_volume                     2684.0(2)
_computing_cell_refinement       'SAINT V8.40A (?, 2016)'
_computing_data_reduction        'SAINT V8.40A (?, 2016)'
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'ShelXL (Sheldrick, 2015)'
_computing_structure_solution    'ShelXT (Sheldrick, 2015)'
_diffrn_ambient_temperature      150.0
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.998
_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  0.0422
_diffrn_reflns_av_unetI/netI     0.0490
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.998
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_l_max       22
_diffrn_reflns_limit_l_min       -22
_diffrn_reflns_number            28738
_diffrn_reflns_point_group_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.998
_diffrn_reflns_theta_full        65.999
_diffrn_reflns_theta_max         65.999
_diffrn_reflns_theta_min         2.425
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    1.998
_exptl_absorpt_correction_T_max  0.0872
_exptl_absorpt_correction_T_min  0.0107
_exptl_absorpt_correction_type   none
_exptl_absorpt_process_details
;
SADABS-2016/2 (Bruker,2016/2) was used for absorption correction.
wR2(int) was 0.0990 before and 0.0617 after correction.
The Ratio of minimum to maximum transmission is 0.1227.
The \l/2 correction factor is Not present.
;
_exptl_crystal_density_diffrn    1.350
_exptl_crystal_description       block
_exptl_crystal_F_000             1136
_exptl_crystal_size_max          0.13
_exptl_crystal_size_mid          0.12
_exptl_crystal_size_min          0.11
_refine_diff_density_max         0.788
_refine_diff_density_min         -0.317
_refine_diff_density_rms         0.120
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.068
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     721
_refine_ls_number_reflns         9347
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.068
_refine_ls_R_factor_all          0.0872
_refine_ls_R_factor_gt           0.0765
_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^)+(0.1537P)^2^+0.0837P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2039
_refine_ls_wR_factor_ref         0.2190
_reflns_Friedel_coverage         0.000
_reflns_number_gt                7385
_reflns_number_total             9347
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            d3cp05304k2.cif
_cod_data_source_block           BS-N
_cod_depositor_comments
'Adding full bibliography for 7247875--7247876.cif.'
_cod_database_code               7247876
_shelx_shelxl_version_number     2014/7
_olex2_refinement_description
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups
2.a Aromatic/amide H refined with riding coordinates:
 C39(H39), C16(H16), C38(H38), C15(H15), C7(H7), C1(H1), C5(H5), C8(H8),
 C40(H40), C2(H2), C68(H68), C60(H60), C13(H13), C18(H18), C51(H51), C9(H9),
 C11(H11), C56(H56), C20(H20), C4(H4), C63(H63), C32(H32), C54(H54), C10(H10),
 C24(H24), C44(H44), C66(H66), C3(H3), C71(H71), C42(H42), C46(H46), C41(H41),
 C50(H50), C53(H53), C70(H70), C64(H64), C48(H48), C69(H69), C65(H65), C45(H45),
  C28(H28), C26(H26), C33(H33), C29(H29), C47(H47), C27(H27), C34(H34), C35(H35)
;
_shelx_res_checksum              57872
_olex2_submission_special_instructions 'No special instructions were received'