Base induced isomerisation of a phosphaethynolato-borane: mechanistic insights into boryl migration and decarbonylation to afford a triplet phosphinidene
Wilson, Daniel W. N.; Franco, Mauricio P.; Myers, William K.; McGrady, John E.; Goicoechea, Jose M.; Chemical Science 11 (2020) 862–869; doi:10.1039/C9SC05969E

data_1556414
_publ_section_title
;
 Base induced isomerisation of a phosphaethynolato-borane: mechanistic
 insights into boryl migration and decarbonylation to afford a triplet
 phosphinidene
;
_journal_issue                   3
_journal_name_full               'Chemical Science'
_journal_page_first              862
_journal_page_last               869
_journal_paper_doi               10.1039/C9SC05969E
_journal_volume                  11
_journal_year                    2020
_chemical_formula_moiety         'C65 H92 B2 N6 O2 P2, 1.5(C6 H14)'
_chemical_formula_sum            'C74 H113 B2 N6 O2 P2'
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_chemical_name_systematic
;
 cyclo-[(Me2IPr)C(O)CPB[{N(2,6-iPr-C6H3)}2(CH)2]PoB[{N(2,6-iPr-C6H3)}2(CH)2]*1.5hex
;
_space_group_crystal_system      triclinic
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;
2019-11-01 deposited with the CCDC.	2019-12-02 downloaded from the CCDC.
;
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_diffrn_radiation_type           CuK\a
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_exptl_absorpt_process_details
;
CrysAlisPro 1.171.39.46e (Rigaku Oxford Diffraction, 2018)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_crystal_colour            colourless
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_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0756P)^2^+1.7565P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1399
_refine_ls_wR_factor_ref         0.1508
_reflns_Friedel_coverage         0.000
_reflns_number_gt                12676
_reflns_number_total             15378
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            c9sc05969e2.cif
_cod_data_source_block           DW372C
_cod_depositor_comments
;Adding full bibliography for 1556409--1556415.cif.

 Adding full bibliography for 1556409--1556415.cif.
;
_cod_database_code               1556414
_shelx_shelxl_version_number     2018/1
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