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_7135449
_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 H32 B F5 N2 P2, 1.5(C6 H4 F2)'
_chemical_formula_sum            'C51 H38 B F8 N2 P2'
_chemical_formula_weight         903.642
_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_Hall           '-P 1'
_space_group_name_H-M_alt        'P -1'
_symmetry_Int_Tables_number      2
_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                113.710(3)
_cell_angle_beta                 99.873(4)
_cell_angle_gamma                91.176(4)
_cell_formula_units_Z            4
_cell_length_a                   11.6875(14)
_cell_length_b                   19.101(3)
_cell_length_c                   21.623(3)
_cell_measurement_reflns_used    7853
_cell_measurement_temperature    150.00
_cell_measurement_theta_max      21.22
_cell_measurement_theta_min      2.22
_cell_volume                     4332.8(11)
_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  'olex2.refine 1.5 (Bourhis et al., 2015)'
_diffrn_ambient_temperature      150.00
_diffrn_measured_fraction_theta_full 0.9987
_diffrn_measured_fraction_theta_max 0.9987
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       '\f and \w scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.1669
_diffrn_reflns_av_unetI/netI     0.2883
_diffrn_reflns_Laue_measured_fraction_full 0.9987
_diffrn_reflns_Laue_measured_fraction_max 0.9987
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_k_max       25
_diffrn_reflns_limit_k_min       -25
_diffrn_reflns_limit_l_max       28
_diffrn_reflns_limit_l_min       -28
_diffrn_reflns_number            137345
_diffrn_reflns_point_group_measured_fraction_full 0.9987
_diffrn_reflns_point_group_measured_fraction_max 0.9987
_diffrn_reflns_theta_full        24.9999
_diffrn_reflns_theta_max         25.00
_diffrn_reflns_theta_min         1.78
_diffrn_source_current           5.0
_diffrn_source_power             0.1
_diffrn_source_voltage           20.0
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    0.174
_exptl_absorpt_correction_T_max  0.7456
_exptl_absorpt_correction_T_min  0.6979
_exptl_absorpt_correction_type   none
_exptl_absorpt_process_details
;
SADABS-2016/2 (Bruker,2016/2) was used for absorption correction.
wR2(int) was 0.0545 before and 0.0490 after correction.
The Ratio of minimum to maximum transmission is 0.9360.
The \l/2 correction factor is Not present.
;
_exptl_crystal_colour            colourless
_exptl_crystal_colour_primary    colourless
_exptl_crystal_density_diffrn    1.385
_exptl_crystal_description       needle
_exptl_crystal_F_000             1862.173
_exptl_crystal_size_max          0.3
_exptl_crystal_size_mid          0.1
_exptl_crystal_size_min          0.01
_refine_diff_density_max         0.9506
_refine_diff_density_min         -0.7327
_refine_diff_density_rms         0.1290
_refine_ls_d_res_high            0.8409
_refine_ls_d_res_low             11.4576
_refine_ls_goodness_of_fit_ref   0.7335
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_constraints    144
_refine_ls_number_parameters     1169
_refine_ls_number_reflns         15235
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      0.7335
_refine_ls_R_factor_all          0.1142
_refine_ls_R_factor_gt           0.0452
_refine_ls_shift/su_max          -0.0005
_refine_ls_shift/su_mean         0.0001
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0444P)^2^] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0883
_refine_ls_wR_factor_ref         0.0987
_reflns_Friedel_coverage         0.0
_reflns_limit_h_max              13
_reflns_limit_h_min              -13
_reflns_limit_k_max              20
_reflns_limit_k_min              -22
_reflns_limit_l_max              25
_reflns_limit_l_min              0
_reflns_number_gt                6958
_reflns_number_total             15235
_reflns_threshold_expression     I>=2u(I)
_cod_data_source_file            d6cc00881j2.cif
_cod_data_source_block           1_CCDC6
_cod_depositor_comments
'Adding full bibliography for 7135445--7135449.cif.'
_cod_original_cell_volume        4332.9(10)
_cod_database_code               7135449
_olex2_refinement_description
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups
2.a Aromatic/amide H refined with riding coordinates:
 C19(H19), C26(H26), C34(H34), C39(H39), C40(H40), C41(H41), C43(H43),
 C44(H44), C46(H46), C47(H47), C50(H50), C55(H55), C57(H57), C62(H62), C63(H63),
  C64(H64), C66(H66), C71(H71), C74(H74), C77(H77), C79(H79), C81(H81),
 C83(H83), C84(H84), C87(H87), C88(H88), C91(H91), C93(H93), C94(H94), C99(H99),
  C18(H18), C23(H23), C29(H29), C38(H38), C48(H48), C49(H49), C56(H56),
 C58(H58), C59(H59), C61(H61), C67(H67), C68(H68), C69(H69), C72(H72), C76(H76),
  C80(H80), C82(H82), C85(H85), C89(H89), C90(H90), C92(H92), C95(H95),
 C97(H97), C98(H98), C104(H104), C107(H107), C108(H108), C113(H113), C122(H122),
  C123(H123), C73(H73), C106(H106), C114(H114), C120(H120), C112(H112),
 C117(H117), C118(H118), C121(H121), C109(H109), C115(H115), C119(H119),
 C124(H124)
;
_olex2_submission_special_instructions 'No special instructions were received'