Evidence of boride-borylene ligand-tautomerism leading to a remote C-C-bond and concomitant boryl ligand formation.
Wehmeyer, Frerk-Ulfert; Li, Yinwu; Schlossarek, Anne; Ke, Zhuofeng; Langer, Robert; Dalton transactions (Cambridge, England : 2003) 54 (2024) 389–395; doi:10.1039/d4dt02997f

data_7717373
_publ_section_title
;
 Evidence of boride-borylene ligand-tautomerism leading to a remote
 C-C-bond and concomitant boryl ligand formation.
;
_journal_issue                   1
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              389
_journal_page_last               395
_journal_paper_doi               10.1039/d4dt02997f
_journal_volume                  54
_journal_year                    2024
_chemical_formula_moiety         'C34 H30 B N2 P2, F6 P'
_chemical_formula_sum            'C34 H30 B F6 N2 P3'
_chemical_formula_weight         684.32
_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   mixed
_atom_sites_solution_primary     dual
_audit_creation_date             2024-08-14
_audit_creation_method
;
Olex2 1.3
(compiled 2020.11.12 svn.r5f609507 for OlexSys, GUI svn.r6408)
;
_audit_update_record
;
2024-09-20 deposited with the CCDC.	2024-10-29 downloaded from the CCDC.
;
_cell_angle_alpha                83.37(3)
_cell_angle_beta                 77.74(3)
_cell_angle_gamma                62.19(3)
_cell_formula_units_Z            2
_cell_length_a                   10.456(2)
_cell_length_b                   10.633(2)
_cell_length_c                   16.833(3)
_cell_measurement_reflns_used    269
_cell_measurement_temperature    170
_cell_measurement_theta_max      29.45
_cell_measurement_theta_min      2.40
_cell_volume                     1617.3(7)
_computing_cell_refinement       'X-Area Recipe 1.33.0.0 (STOE & Cie, 2015)'
_computing_data_collection       'X-Area WinXpose 2.0.22.0 (STOE & Cie, 2016)'
_computing_data_reduction        'X-Area 1.90 (STOE & Cie, 2020)'
_computing_molecular_graphics    'Olex2 1.3 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.3 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2018/3 (Sheldrick, 2015)'
_computing_structure_solution    'SHELXT 2018/2 (Sheldrick, 2018)'
_diffrn_ambient_temperature      170
_diffrn_detector                 'image plate (34 cm diameter)'
_diffrn_detector_area_resol_mean 6.67
_diffrn_detector_type            'STOE Imaging Plate'
_diffrn_measured_fraction_theta_full 0.996
_diffrn_measured_fraction_theta_max 0.996
_diffrn_measurement_device       '2-circle diffractometer'
_diffrn_measurement_device_type  'STOE IPDS II'
_diffrn_measurement_method       'rotation method, \w scans'
_diffrn_radiation_collimation    '0.5 mm diameter, monocapillary'
_diffrn_radiation_monochromator  'plane graphite'
_diffrn_radiation_polarisn_norm  0
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0403
_diffrn_reflns_av_unetI/netI     0.0335
_diffrn_reflns_Laue_measured_fraction_full 0.996
_diffrn_reflns_Laue_measured_fraction_max 0.996
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_l_max       20
_diffrn_reflns_limit_l_min       -19
_diffrn_reflns_number            14051
_diffrn_reflns_point_group_measured_fraction_full 0.996
_diffrn_reflns_point_group_measured_fraction_max 0.996
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         25.999
_diffrn_reflns_theta_min         2.166
_diffrn_source
'sealed X-ray tube, 12 x 0.4 mm long-fine focus'
_diffrn_source_type              'Incoatec I\ms'
_exptl_absorpt_coefficient_mu    0.247
_exptl_absorpt_correction_type   none
_exptl_absorpt_process_details   'X-RED32 1.57 (STOE & Cie, 2011)'
_exptl_crystal_colour            yellow
_exptl_crystal_colour_primary    yellow
_exptl_crystal_density_diffrn    1.405
_exptl_crystal_description       block
_exptl_crystal_F_000             704
_exptl_crystal_size_max          0.4
_exptl_crystal_size_mid          0.3
_exptl_crystal_size_min          0.2
_refine_diff_density_max         0.345
_refine_diff_density_min         -0.306
_refine_diff_density_rms         0.047
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.042
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     423
_refine_ls_number_reflns         6334
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.042
_refine_ls_R_factor_all          0.0434
_refine_ls_R_factor_gt           0.0366
_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^)+(0.0502P)^2^+0.6728P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0969
_refine_ls_wR_factor_ref         0.1010
_reflns_Friedel_coverage         0.000
_reflns_number_gt                5488
_reflns_number_total             6334
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            d4dt02997f13.cif
_cod_data_source_block           frerk1
_cod_depositor_comments
'Adding full bibliography for 7717373--7717375.cif.'
_cod_database_code               7717373
_shelx_shelxl_version_number     2018/3
_shelx_estimated_absorpt_t_max   0.952
_shelx_estimated_absorpt_t_min   0.908
_olex2_refinement_description
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups
2.a Aromatic/amide H refined with riding coordinates:
 C6(H6), C2(H2), C2A(H2A), C18A(H18A), C12A(H12A), C9(H9), C14A(H14A),
 C6A(H6A), C3A(H3A), C8A(H8A), C7(H7), C4A(H4A), C5A(H5A), C20A(H20A), C8(H8),
 C15A(H15A), C16A(H16A), C3(H3), C5(H5), C4(H4), C24A(H24A), C10A(H10A),
 C17A(H17A), C11A(H11A), C21A(H21A), C9A(H9A), C22A(H22A), C23A(H23A)
;
_shelx_res_checksum              33494
_shelx_hkl_checksum              29305
_olex2_submission_special_instructions 'No special instructions were received'