Reactions of phosphazines with primary and secondary boranes: adducts, rings and reduction.
Bedi, Vaibhav; Ocampochua, Andrew Niles L.; Qu, Zheng-Wang; Grimme, Stefan; Stephan, Douglas W.; Chemical communications (Cambridge, England) 62 (2026) 6123–6127; doi:10.1039/d6cc00881j

data_7135447
_publ_section_title
;
 Reactions of phosphazines with primary and secondary boranes: adducts,
 rings and reduction.
;
_journal_issue                   22
_journal_name_full               'Chemical communications (Cambridge, England)'
_journal_page_first              6123
_journal_page_last               6127
_journal_paper_doi               10.1039/d6cc00881j
_journal_volume                  62
_journal_year                    2026
_chemical_formula_moiety         'C48 H30 B F10 N2 P2, C12 H2 B F10'
_chemical_formula_sum            'C60 H32 B2 F20 N2 P2'
_chemical_formula_weight         1244.43
_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
_audit_creation_date             2025-05-07
_audit_creation_method
;
Olex2 1.5
(compiled 2025.04.05 svn.rf049d14d for OlexSys, GUI svn.r7224)
;
_audit_update_record
;
2025-10-02 deposited with the CCDC.	2026-02-23 downloaded from the CCDC.
;
_cell_angle_alpha                89.856(3)
_cell_angle_beta                 87.890(3)
_cell_angle_gamma                78.647(3)
_cell_formula_units_Z            4
_cell_length_a                   12.8820(10)
_cell_length_b                   18.1764(13)
_cell_length_c                   22.7716(18)
_cell_measurement_reflns_used    9565
_cell_measurement_temperature    150.00
_cell_measurement_theta_max      27.75
_cell_measurement_theta_min      2.37
_cell_volume                     5224.0(7)
_computing_cell_refinement       'SAINT V8.40B (?, 2016)'
_computing_data_reduction        'SAINT V8.40B (?, 2016)'
_computing_molecular_graphics    'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2014/7 (Sheldrick, 2015)'
_diffrn_ambient_temperature      150.00
_diffrn_measured_fraction_theta_full 0.996
_diffrn_measured_fraction_theta_max 0.996
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       '\f and \w scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0626
_diffrn_reflns_av_unetI/netI     0.0446
_diffrn_reflns_Laue_measured_fraction_full 0.996
_diffrn_reflns_Laue_measured_fraction_max 0.996
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_k_max       21
_diffrn_reflns_limit_k_min       -21
_diffrn_reflns_limit_l_max       27
_diffrn_reflns_limit_l_min       -27
_diffrn_reflns_number            179046
_diffrn_reflns_point_group_measured_fraction_full 0.996
_diffrn_reflns_point_group_measured_fraction_max 0.996
_diffrn_reflns_theta_full        25.000
_diffrn_reflns_theta_max         25.000
_diffrn_reflns_theta_min         1.448
_diffrn_source_current           30.0
_diffrn_source_power             1.5
_diffrn_source_voltage           50.0
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    0.200
_exptl_absorpt_correction_T_max  0.7456
_exptl_absorpt_correction_T_min  0.6928
_exptl_absorpt_correction_type   none
_exptl_absorpt_process_details
;
SADABS-2016/2 (Bruker,2016/2) was used for absorption correction.
wR2(int) was 0.0421 before and 0.0378 after correction.
The Ratio of minimum to maximum transmission is 0.9292.
The \l/2 correction factor is Not present.
;
_exptl_crystal_density_diffrn    1.582
_exptl_crystal_description       block
_exptl_crystal_F_000             2504
_refine_diff_density_max         0.332
_refine_diff_density_min         -0.419
_refine_diff_density_rms         0.065
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.906
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     1553
_refine_ls_number_reflns         18332
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      0.906
_refine_ls_R_factor_all          0.0962
_refine_ls_R_factor_gt           0.0378
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0653P)^2^] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1027
_refine_ls_wR_factor_ref         0.1187
_reflns_Friedel_coverage         0.000
_reflns_number_gt                7554
_reflns_number_total             18332
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            d6cc00881j2.cif
_cod_data_source_block           1_CCDC3
_cod_depositor_comments
'Adding full bibliography for 7135445--7135449.cif.'
_cod_database_code               7135447
_shelx_shelxl_version_number     2014/7
_olex2_refinement_description
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups
2. Others
 Fixed X: H4A(0.755548) H3A(0.177773) H4B(0.84444) H3B(0.266665)
 Fixed Y: H4A(0.28125) H3A(0.78125) H4B(0.21875) H3B(0.71875)
 Fixed Z: H4A(0.426661) H3A(0.026667) H4B(0.46666) H3B(0.066667)
3.a Aromatic/amide H refined with riding coordinates:
 C54(H54), C74(H74), C68(H68), C53(H53), C52(H52), C77(H77), C115(H115),
 C83(H83), C60(H60), C50(H50), C62(H62), C69(H69), C59(H59), C70(H70),
 C126(H126), C57(H57), C72(H72), C78(H78), C137(H137), C51(H51), C56(H56),
 C144(H144), C71(H71), C66(H66), C75(H75), C58(H58), C76(H76), C63(H63),
 C65(H65), C64(H64), C29(H29), C18(H18), C30(H30), C12(H12), C28(H28), C20(H20),
  C3(H3), C32(H32), C6(H6), C26(H26), C15(H15), C24(H24), C2(H2), C16(H16),
 C21(H21), C10(H10), C9(H9), C4(H4), C8(H8), C22(H22), C23(H23), C17(H17),
 C11(H11), C36(H36), C14(H14), C27(H27), C33(H33), C5(H5), C35(H35), C34(H34)
;
_shelx_res_checksum              86686
_olex2_submission_special_instructions 'No special instructions were received'