Incorporation of Pendant Bases into Rh(diphosphine)2 Complexes: Synthesis, Thermodynamic Studies, And Catalytic CO2 Hydrogenation Activity of [Rh(P2N2)2](+) Complexes.
Lilio, Alyssia M.; Reineke, Mark H.; Moore, Curtis E.; Rheingold, Arnold L.; Takase, Michael K.; Kubiak, Clifford P.; Journal of the American Chemical Society 137 (2015) 8251–8260; doi:10.1021/jacs.5b04291

data_4123903
_publ_section_title
;
 Incorporation of Pendant Bases into Rh(diphosphine)2 Complexes:
 Synthesis, Thermodynamic Studies, And Catalytic CO2 Hydrogenation
 Activity of [Rh(P2N2)2](+) Complexes.
;
_journal_issue                   25
_journal_name_full               'Journal of the American Chemical Society'
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_journal_paper_doi               10.1021/jacs.5b04291
_journal_volume                  137
_journal_year                    2015
_chemical_formula_moiety         'C60 H64 N4 O4 P4 Rh, B F4, C2 H3 N'
_chemical_formula_sum            'C62 H67 B F4 N5 O4 P4 Rh'
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Olex2 1.2-beta
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'SADABS-2014/2 (Bruker,2014/2) was used for absorption correction. wR2(int) was 0.0799 before and 0.0747 after correction. The Ratio of minimum to maximum transmission is 0.9435. The \l/2 correction factor is 0.00150.'
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'w=1/[\s^2^(Fo^2^)+(0.0204P)^2^+7.5866P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
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_reflns_number_total             11794
_reflns_threshold_expression     'I > 2\s(I)'
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_cod_depositor_comments
;
The following automatic conversions were performed:

'_diffrn_radiation_probe' value 'X-ray' changed to 'x-ray' according
to
/usr/data/users/saulius/crontab/automatic-downloads/current/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 3271 2015-04-21 07:52:19Z andrius 
;
_cod_original_cell_volume        5746.3(9)
_cod_database_code               4123903
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1. Fixed Uiso
 At 1.2 times of:
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 At 1.5 times of:
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2.a Secondary CH2 refined with riding coordinates:
 C1(H1A,H1B), C3(H3A,H3B), C4(H4A,H4B), C11(H11A,H11B), C13(H13A,H13B),
 C32(H32A,H32B), C33(H33A,H33B), C41(H41A,H41B)
2.b Aromatic/amide H refined with riding coordinates:
 C1B(H1BA), C6(H6), C7(H7), C8(H8), C9(H9), C10(H10), C15(H15), C16(H16),
 C18(H18), C19(H19), C21(H21), C22(H22), C25(H25), C26(H26), C28(H28), C29(H29),
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  C57(H57), C58(H58), C59(H59), C60(H60), C61(H61)
2.c Idealised Me refined as rotating group:
 C1A(H1AA,H1AB,H1AC), C24(H24A,H24B,H24C), C38(H38A,H38B,H38C), C47(H47A,H47B,
 H47C), C67(H67A,H67B,H67C)
;
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_olex2_submission_special_instructions 'No special instructions were received'