CO and CS bond activation by an annulated 1,4,2-diazaborole.
Pattathil, Vignesh; Pranckevicius, Conor; Dalton transactions (Cambridge, England : 2003) 54 (2025) 8169–8173; doi:10.1039/d5dt00642b

data_7718541
_publ_section_title
;
 C&#xe001;O and C&#xe001;S bond activation by an annulated
 1,4,2-diazaborole.
;
_journal_issue                   20
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              8169
_journal_page_last               8173
_journal_paper_doi               10.1039/d5dt00642b
_journal_volume                  54
_journal_year                    2025
_chemical_formula_sum            'C34 H36 B N3 O'
_chemical_formula_weight         513.47
_space_group_crystal_system      orthorhombic
_space_group_IT_number           29
_space_group_name_Hall           'P 2c -2ac'
_space_group_name_H-M_alt        'P c a 21'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_audit_creation_method
;FinalCif 2024.9-0 by Daniel Kratzert, Freiburg 2025, 
https://dkratzert.de/finalcif.html
;
_audit_update_record
;
2025-03-13 deposited with the CCDC.	2025-04-16 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   16.2727(6)
_cell_length_b                   8.0712(3)
_cell_length_c                   21.5149(9)
_cell_measurement_reflns_used    9991
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      25.1419
_cell_measurement_theta_min      2.9721
_cell_measurement_wavelength     0.71073
_cell_volume                     2825.77(19)
_computing_cell_refinement       'SAINT V8.40B (Bruker AXS LLC, 2019)'
_computing_data_reduction        'SAINT V8.40B (Bruker AXS LLC, 2019)'
_computing_molecular_graphics    'shelXle (C.B. Huebschle, rev 1503)'
_computing_structure_refinement  'SHELXL-2019/2 (Sheldrick, 2019)'
_computing_structure_solution    'XT, VERSION 2018/2'
_diffrn_ambient_temperature      100(2)
_diffrn_detector_area_resol_mean 7.391
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measurement_details
;<Phi   scan: start=   0.0; len= 180.0; end= 180.0 at [Counterclockwise Eulerian 
angles: dx= 51.88 mm theta=   0.000 deg omega=   0.000 deg chi=  54.763 deg] 
		measure for 1.0 seconds; frame angle 1.00 degrees, wavelength=0.71076>
<Omega scan: start= 194.1; len= 180.0; end= 374.1 at [Counterclockwise Eulerian 
angles: dx= 51.88 mm theta=   7.045 deg phi= 102.001 deg chi=  54.763 deg] 
		measure for 10.0 seconds; frame angle 1.20 degrees, wavelength=0.71076>
<Omega scan: start= 194.1; len= 180.0; end= 374.1 at [Counterclockwise Eulerian 
angles: dx= 51.88 mm theta=   7.045 deg phi=   0.000 deg chi=  54.763 deg] 
		measure for 10.0 seconds; frame angle 1.20 degrees, wavelength=0.71076>
<Omega scan: start= 194.1; len= 180.0; end= 374.1 at [Counterclockwise Eulerian 
angles: dx= 51.88 mm theta=   7.045 deg phi=  50.999 deg chi=  54.763 deg] 
		measure for 10.0 seconds; frame angle 1.20 degrees, wavelength=0.71076>
<Omega scan: start= 194.1; len= 180.0; end= 374.1 at [Counterclockwise Eulerian 
angles: dx= 51.88 mm theta=   7.045 deg phi= 153.000 deg chi=  54.763 deg] 
		measure for 10.0 seconds; frame angle 1.20 degrees, wavelength=0.71076>
<Omega scan: start= 190.7; len= 181.2; end= 371.9 at [Counterclockwise Eulerian 
angles: dx= 51.88 mm theta=   5.833 deg phi=   7.562 deg chi=  54.763 deg] 
		measure for 10.0 seconds; frame angle 1.20 degrees, wavelength=0.71076>
<Omega scan: start= 190.7; len= 181.2; end= 371.9 at [Counterclockwise Eulerian 
angles: dx= 51.88 mm theta=   5.833 deg phi= 149.803 deg chi=  54.763 deg] 
		measure for 10.0 seconds; frame angle 1.20 degrees, wavelength=0.71076>
;
_diffrn_measurement_device_type  "'Bruker APEX-II CCD'"
_diffrn_measurement_method       "'\f and \w scans'"
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0834
_diffrn_reflns_av_unetI/netI     0.0436
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.998
_diffrn_reflns_limit_h_max       19
_diffrn_reflns_limit_h_min       -17
_diffrn_reflns_limit_k_max       9
_diffrn_reflns_limit_k_min       -9
_diffrn_reflns_limit_l_max       25
_diffrn_reflns_limit_l_min       -25
_diffrn_reflns_number            64219
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.998
_diffrn_reflns_reduction_process narrow-frame
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         25.362
_diffrn_reflns_theta_min         2.676
_diffrn_source_current           20.0
_diffrn_source_target            Mo
_diffrn_source_voltage           50.0
_exptl_absorpt_coefficient_mu    0.072
_exptl_absorpt_correction_T_max  0.973
_exptl_absorpt_correction_T_min  0.901
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;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    1.207
_exptl_crystal_description       block
_exptl_crystal_F_000             1096
_exptl_crystal_size_max          0.47
_exptl_crystal_size_mid          0.23
_exptl_crystal_size_min          0.21
_refine_diff_density_max         0.183
_refine_diff_density_min         -0.215
_refine_diff_density_rms         0.046
_refine_ls_abs_structure_details
;
 Flack x determined using 1843 quotients [(I+)-(I-)]/[(I+)+(I-)]
 (Parsons, Flack and Wagner, Acta Cryst. B69 (2013) 249-259).
;
_refine_ls_abs_structure_Flack   -0.3(7)
_refine_ls_extinction_coef       0.0088(9)
_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   1.061
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     360
_refine_ls_number_reflns         5170
_refine_ls_number_restraints     1
_refine_ls_restrained_S_all      1.061
_refine_ls_R_factor_all          0.0562
_refine_ls_R_factor_gt           0.0406
_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^)+(0.0279P)^2^+1.0772P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0773
_refine_ls_wR_factor_ref         0.0858
_reflns_Friedel_coverage         0.942
_reflns_Friedel_fraction_full    0.999
_reflns_Friedel_fraction_max     0.998
_reflns_number_gt                4344
_reflns_number_total             5170
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            d5dt00642b3.cif
_cod_data_source_block           vpn059_a
_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 7718537--7718543.cif.
;
_cod_database_code               7718541
_shelx_shelxl_version_number     2019/3
_exptl_bruker_absorpt_correction_t_ratio 0.9155
_shelx_estimated_absorpt_t_min   0.901
_shelx_estimated_absorpt_t_max   0.973
_diffrn_measurement_bruker_total_exposure_time 9200.0
_diffrn_reflns_bruker_av_norm_i  923.82
_diffrn_reflns_bruker_number_gt  50817
_computing_bruker_data_scaling
'SADABS-2016/2 - Bruker AXS area detector scaling and absorption correction'
_geom_details
; All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
_shelx_res_checksum              22962
_shelx_hkl_checksum              63980