Extrinsic gating of the rotary direction of a light-driven molecular motor by dynamic boronic acid-diol complexation.
Chen, Zi-Jian; Lu, Hsiu-Feng; Chiu, Chun-Wei; Liu, Yi-Hung; Hsu, Chao-Ping; Yang, Jye-Shane; Chemical science 16 (2025) 14366–14376; doi:10.1039/d5sc03240g

data_1575079
_publ_section_title
;
 Extrinsic gating of the rotary direction of a light-driven molecular
 motor by dynamic boronic acid-diol complexation.
;
_journal_issue                   31
_journal_name_full               'Chemical science'
_journal_page_first              14366
_journal_page_last               14376
_journal_paper_doi               10.1039/d5sc03240g
_journal_volume                  16
_journal_year                    2025
_chemical_formula_sum            'C39 H34 B N O2'
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_space_group_IT_number           4
_space_group_name_Hall           'P 2yb'
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_atom_sites_solution_hydrogens   geom
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_audit_update_record
;
2023-09-20 deposited with the CCDC.	2025-07-04 downloaded from the CCDC.
;
_cell_angle_alpha                90
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_computing_cell_refinement       'SAINT V8.40B (Bruker AXS LLC, 2019)'
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_computing_data_reduction        'SAINT V8.40B (Bruker AXS LLC, 2019)'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_computing_structure_refinement  'SHELXL-2018/3 (Sheldrick, 2018)'
_computing_structure_solution    'SHELXT 2018/2 (Sheldrick, 2018)'
_diffrn_ambient_temperature      100(2)
_diffrn_measured_fraction_theta_full 0.996
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_diffrn_measurement_method       '\w and \f scans'
_diffrn_radiation_type           CuK\a
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_diffrn_reflns_av_unetI/netI     0.0425
_diffrn_reflns_Laue_measured_fraction_full 0.996
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_diffrn_reflns_number            46850
_diffrn_reflns_point_group_measured_fraction_full 0.980
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_diffrn_source                   'I-mu-S microfocus sealed tube'
_exptl_absorpt_coefficient_mu    0.596
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_exptl_absorpt_correction_T_min  0.7526
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
; 
SADABS 2016/2: Krause, L., Herbst-Irmer, R., Sheldrick, G. M., Stalke, D. (2015). 
"Comparison of silver and molybdenum microfocus X-ray sources for 
single-crystal structure determination" 
J. Appl. Cryst. 48, 3-10. 
doi:10.1107/S1600576714022985 
;
_exptl_crystal_density_diffrn    1.273
_exptl_crystal_description       plate
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_exptl_crystal_size_min          0.100
_refine_diff_density_max         0.229
_refine_diff_density_min         -0.262
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_refine_ls_abs_structure_details
; 
 Classical Flack method preferred over Parsons because s.u. lower. 
;
_refine_ls_abs_structure_Flack   0.2(3)
_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_restrained_S_all      1.071
_refine_ls_R_factor_all          0.0635
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_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.1096P)^2^+0.9398P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1525
_refine_ls_wR_factor_ref         0.1611
_reflns_Friedel_coverage         0.886
_reflns_Friedel_fraction_full    0.964
_reflns_Friedel_fraction_max     0.876
_reflns_number_gt                10842
_reflns_number_total             11522
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            d5sc03240g2.cif
_cod_data_source_block           ic21682
_cod_depositor_comments
;
The following automatic conversions were performed:

data item '_exptl_absorpt_correction_type' value 'Multi-Scan' was
changed to 'multi-scan' 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 

 Adding full bibliography for 1575079--1575080.cif.
;
_cod_original_cell_volume        2918.5(4)
_cod_original_sg_symbol_H-M      'P 21'
_cod_database_code               1575079
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_shelx_estimated_absorpt_t_min   0.890
_shelx_estimated_absorpt_t_max   0.943
_shelx_res_checksum              36231