From borane to metal-bound boraindene: a cascade of bond breaking and making at rhodium.
Addison, Emily J.; Zurakowski, Joseph A.; Boyle, Paul D.; Nelson, David J.; Drover, Marcus W.; Chemical communications (Cambridge, England) 62 (2026) 5871–5874; doi:10.1039/d6cc00158k

data_7135366
_publ_section_title
;
 From borane to metal-bound boraindene: a cascade of bond breaking and
 making at rhodium.
;
_journal_issue                   21
_journal_name_full               'Chemical communications (Cambridge, England)'
_journal_page_first              5871
_journal_page_last               5874
_journal_paper_doi               10.1039/d6cc00158k
_journal_volume                  62
_journal_year                    2026
_chemical_formula_moiety         'C29 H23.4 B F8.6 Rh'
_chemical_formula_sum            'C29 H23.4 B F8.6 Rh'
_chemical_formula_weight         649.00
_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             2024-11-27
_audit_creation_method
;
Olex2 1.5
(compiled 2024.01.12 svn.r2f8d729c for OlexSys, GUI svn.r6928)
;
_audit_update_record
;
2025-10-10 deposited with the CCDC.	2026-02-03 downloaded from the CCDC.
;
_cell_angle_alpha                88.548(5)
_cell_angle_beta                 77.438(6)
_cell_angle_gamma                69.538(4)
_cell_formula_units_Z            2
_cell_length_a                   8.2646(9)
_cell_length_b                   9.3254(11)
_cell_length_c                   17.716(2)
_cell_measurement_reflns_used    9723
_cell_measurement_temperature    110.00
_cell_measurement_theta_max      35.49
_cell_measurement_theta_min      2.93
_cell_volume                     1246.7(2)
_computing_cell_refinement       'SAINT V8.38A (Bruker, 2018)'
_computing_data_reduction        'SAINT V8.38A (Bruker, 2018)'
_computing_molecular_graphics    'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2018/3 (Sheldrick, 2015)'
_computing_structure_solution    'SHELXT 2018/2 (Sheldrick, 2018)'
_diffrn_ambient_temperature      110.00
_diffrn_measured_fraction_theta_full 0.997
_diffrn_measured_fraction_theta_max 0.977
_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  0.0383
_diffrn_reflns_av_unetI/netI     0.0580
_diffrn_reflns_Laue_measured_fraction_full 0.997
_diffrn_reflns_Laue_measured_fraction_max 0.977
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_l_max       29
_diffrn_reflns_limit_l_min       0
_diffrn_reflns_number            11526
_diffrn_reflns_point_group_measured_fraction_full 0.997
_diffrn_reflns_point_group_measured_fraction_max 0.977
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         35.965
_diffrn_reflns_theta_min         3.165
_diffrn_source_current           30.0
_diffrn_source_power             1.5
_diffrn_source_voltage           50.0
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    0.768
_exptl_absorpt_correction_T_max  0.944
_exptl_absorpt_correction_T_min  0.888
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
 TWINABS-2012/1 (Bruker,2012) was used for absorption correction.

Final HKLF 4 output contains 144040 reflections, Rint = 0.1090
 (58922 with I > 3sig(I), Rint = 0.0841)
;
_exptl_crystal_colour            orange
_exptl_crystal_colour_primary    orange
_exptl_crystal_density_diffrn    1.729
_exptl_crystal_description       prism
_exptl_crystal_F_000             650
_exptl_crystal_size_max          0.249
_exptl_crystal_size_mid          0.128
_exptl_crystal_size_min          0.075
_refine_diff_density_max         1.176
_refine_diff_density_min         -0.558
_refine_diff_density_rms         0.108
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.957
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     370
_refine_ls_number_reflns         11526
_refine_ls_number_restraints     1
_refine_ls_restrained_S_all      0.957
_refine_ls_R_factor_all          0.0446
_refine_ls_R_factor_gt           0.0333
_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^)+(0.0293P)^2^] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0652
_refine_ls_wR_factor_ref         0.0678
_reflns_Friedel_coverage         0.000
_reflns_number_gt                9588
_reflns_number_total             11526
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            d6cc00158k4.cif
_cod_data_source_block           2HF
_cod_depositor_comments          'Adding full bibliography for 7135366.cif.'
_cod_original_formula_sum        'C29 H23.40 B F8.60 Rh'
_cod_database_code               7135366
_shelx_shelxl_version_number     2018/3
_shelx_estimated_absorpt_t_max   0.945
_shelx_estimated_absorpt_t_min   0.832
_olex2_refinement_description
;
1. Restrained distances
 F6-C5 \\sim H5-C5
 with sigma of 0.02
2. Others
 Fixed Sof: F6(0.6) H5(0.4)
3.a Ternary CH refined with riding coordinates:
 C15(H15), C17(H17)
3.b Secondary CH2 refined with riding coordinates:
 C19(H19A,H19B), C18(H18A,H18B), C16(H16A,H16B)
3.c Idealised Me refined as rotating group:
 C28(H28A,H28B,H28C), C29(H29A,H29B,H29C), C27(H27A,H27B,H27C), C25(H25A,H25B,
 H25C), C26(H26A,H26B,H26C)
;
_shelx_res_checksum              76125
_shelx_hkl_checksum              54385
_olex2_submission_special_instructions 'No special instructions were received'