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_7135446
_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         'C42 H67 B F5 N2 P2, C6 H3 F2, C12 H5 B2 F10'
_chemical_formula_sum            'C60 H75 B3 F17 N2 P2'
_chemical_formula_weight         1241.59
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_Hall           '-P 2yn'
_space_group_name_H-M_alt        'P 1 21/n 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                90
_cell_angle_beta                 92.053(2)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   10.5980(6)
_cell_length_b                   42.394(2)
_cell_length_c                   13.4643(9)
_cell_measurement_reflns_used    9783
_cell_measurement_temperature    150.01
_cell_measurement_theta_max      27.90
_cell_measurement_theta_min      2.45
_cell_volume                     6045.5(6)
_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      150.01
_diffrn_measured_fraction_theta_full 0.995
_diffrn_measured_fraction_theta_max 0.995
_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  0.0466
_diffrn_reflns_av_unetI/netI     0.0291
_diffrn_reflns_Laue_measured_fraction_full 0.995
_diffrn_reflns_Laue_measured_fraction_max 0.995
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_k_max       50
_diffrn_reflns_limit_k_min       -47
_diffrn_reflns_limit_l_max       16
_diffrn_reflns_limit_l_min       -16
_diffrn_reflns_number            61860
_diffrn_reflns_point_group_measured_fraction_full 0.995
_diffrn_reflns_point_group_measured_fraction_max 0.995
_diffrn_reflns_theta_full        25.000
_diffrn_reflns_theta_max         25.000
_diffrn_reflns_theta_min         1.588
_diffrn_source_current           30.0
_diffrn_source_power             1.5
_diffrn_source_voltage           50.0
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    0.165
_exptl_absorpt_correction_T_max  0.7456
_exptl_absorpt_correction_T_min  0.6522
_exptl_absorpt_correction_type   none
_exptl_absorpt_process_details
;
SADABS-2016/2 (Bruker,2016/2) was used for absorption correction.
wR2(int) was 0.0364 before and 0.0308 after correction.
The Ratio of minimum to maximum transmission is 0.8747.
The \l/2 correction factor is Not present.
;
_exptl_crystal_density_diffrn    1.364
_exptl_crystal_description       block
_exptl_crystal_F_000             2588
_refine_diff_density_max         0.464
_refine_diff_density_min         -0.454
_refine_diff_density_rms         0.045
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.024
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     786
_refine_ls_number_reflns         10594
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.024
_refine_ls_R_factor_all          0.0595
_refine_ls_R_factor_gt           0.0490
_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^)+(0.0692P)^2^+3.8017P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1300
_refine_ls_wR_factor_ref         0.1352
_reflns_Friedel_coverage         0.000
_reflns_number_gt                8681
_reflns_number_total             10594
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            d6cc00881j2.cif
_cod_data_source_block           1_CCDC2
_cod_depositor_comments
'Adding full bibliography for 7135445--7135449.cif.'
_cod_database_code               7135446
_shelx_shelxl_version_number     2014/7
_olex2_refinement_description
;
1. Fixed Uiso
 At 1.2 times of:
  All B(H) groups, All C(H) groups, All C(H,H) groups
2. Others
 Fixed Sof: F16(0.5) F18(0.5)
3.a Ternary CH refined with riding coordinates:
 C1(H1), C13(H13), C19(H19), C7(H7), C31(H31), C25(H25), B1(H1A)
3.b Secondary CH2 refined with riding coordinates:
 C2(H2A,H2B), C18(H18A,H18B), C8(H8A,H8B), C6(H6A,H6B), C32(H32A,H32B),
 C36(H36A,H36B), C5(H5A,H5B), C12(H12A,H12B), C3(H3A,H3B), C14(H14A,H14B),
 C9(H9A,H9B), C27(H27A,H27B), C26(H26A,H26B), C33(H33A,H33B), C30(H30A,H30B),
 C11(H11A,H11B), C4(H4A,H4B), C24(H24A,H24B), C35(H35A,H35B), C15(H15A,H15B),
 C17(H17A,H17B), C29(H29A,H29B), C28(H28A,H28B), C10(H10A,H10B), C16(H16A,H16B),
  C34(H34A,H34B), C20(H20A,H20B), C21(H21A,H21B), C22(H22A,H22B), C23(H23A,H23B)
3.c Aromatic/amide H refined with riding coordinates:
 C51(H51), C53(H53), C52(H52)
;
_shelx_res_checksum              164
_olex2_submission_special_instructions 'No special instructions were received'