α-Dicationic Chelating Phosphines: Synthesis and Application to the Hydroarylation of Dienes.
Gu, Lianghu; Wolf, Lawrence M.; Zieliński, Adam; Thiel, Walter; Alcarazo, Manuel; Journal of the American Chemical Society 139 (2017) 4948–4953; doi:10.1021/jacs.7b01441

data_4126297
_publ_section_title
;
 \a-Dicationic Chelating Phosphines: Synthesis and Application to the
 Hydroarylation of Dienes.
;
_journal_issue                   13
_journal_name_full               'Journal of the American Chemical Society'
_journal_page_first              4948
_journal_page_last               4953
_journal_paper_doi               10.1021/jacs.7b01441
_journal_volume                  139
_journal_year                    2017
_chemical_compound_source        acetonitrile
_chemical_formula_moiety         'C38 H45 Cl N5 P2 Rh, 2(B F4)'
_chemical_formula_sum            'C38 H45 B2 Cl F8 N5 P2 Rh'
_chemical_formula_weight         945.71
_space_group_crystal_system      monoclinic
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_symmetry_space_group_name_Hall  '-P 2yn'
_symmetry_space_group_name_H-M   'P 1 21/n 1'
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Olex2 1.2
(compiled 2014.03.20 svn.r2914 for OlexSys, GUI svn.r4816)
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_diffrn_ambient_temperature      100
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_diffrn_measurement_device_type  'Bruker-AXS Kappa Mach3 APEX-II'
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_diffrn_radiation_type           Mo-K\a
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_diffrn_source                   1\mS
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_exptl_crystal_colour            yellow
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_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0604P)^2^+1.9141P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
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_reflns_number_total             8461
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_cod_depositor_comments
;
The following automatic conversions were performed:

'_symmetry_cell_setting' value 'MONOCLINIC' changed to 'monoclinic'
according to
/home/data/users/saulius/crontab/automatic-downloads/rss-feeds/ACS/lib/dictionaries/cif_core.dic
dictionary named 'cif_core.dic' version 2.4.2 from 2011-04-26.

Automatic conversion script
Id: cif_fix_values 4973 2017-02-22 13:04:09Z antanas 

 Adding full bibliography for 4126295--4126297.cif.
;
_cod_original_sg_symbol_Hall     '-p 2yn'
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_olex2_refinement_description
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2.a Secondary CH2 refined with riding coordinates:
 C2(H2A,H2B), C3(H3A,H3B), C7(H7A,H7B), C8(H8A,H8B)
2.b Aromatic/amide H refined with riding coordinates:
 C12(H12), C13(H13), C14(H14), C19(H19), C20(H20), C21(H21), C26(H26),
 C27(H27), C28(H28), C29(H29), C30(H30), C32(H32), C33(H33), C34(H34), C35(H35),
  C36(H36)
2.c Idealised Me refined as rotating group:
 C4(H4A,H4B,H4C), C5(H5A,H5B,H5C), C9(H9A,H9B,H9C), C10(H10A,H10B,H10C),
 C23(H23A,H23B,H23C), C24(H24A,H24B,H24C), C38(H38A,H38B,H38C)
;
_shelx_res_checksum              41582
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