Realgar as a Building Block for Lanthanide Clusters: Encapsulation of a Copper Cluster by a Lanthanide Cluster.
Arleth, Nicholas; Bestgen, Sebastian; Gamer, Michael T.; Roesky, Peter W.; Journal of the American Chemical Society 136 (2014) 14023–; doi:10.1021/ja508880z

data_4122664
_publ_contact_author
;
      Prof. Dr. Peter W. Roesky
      Karlsruher Institut fuer Technologie (KIT), CS
      Institut fuer Anorganische Chemie (AOC)
      Lehrstuhl fuer Anorganische Funktionsmaterialien
      Engesserstr. 15, Geb. 30.45
      76131 Karlsruhe 
      Bundesrepublik Deutschland
;
_publ_section_title
;
 Realgar as a Building Block for Lanthanide Clusters: Encapsulation of a
 Copper Cluster by a Lanthanide Cluster.
;
_journal_issue                   40
_journal_name_full               'Journal of the American Chemical Society'
_journal_page_first              14023
_journal_paper_doi               10.1021/ja508880z
_journal_volume                  136
_journal_year                    2014
_chemical_formula_moiety         'C82 H129 As3 O3 S7 Sm4'
_chemical_formula_sum            'C82 H129 As3 O3 S7 Sm4'
_chemical_formula_weight         2213.42
_chemical_name_systematic
;
 ?
;
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_symmetry_space_group_name_Hall  '-P 2yn'
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Olex2 1.2
(compiled 2014.06.27 svn.r2953 for OlexSys, GUI svn.r4855)
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'w=1/[\s^2^(Fo^2^)+(0.0193P)^2^] where P=(Fo^2^+2Fc^2^)/3'
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_cod_depositor_comments
'Adding full bibliography for 4122659--4122664.cif.'
_cod_database_code               4122664
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_olex2_refinement_description
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H,H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2. Others
 Sof(C75B)=Sof(H75A)=Sof(H75B)=Sof(C78B)=Sof(H78A)=Sof(H78B)=Sof(C76B)=
 Sof(H76A)=Sof(H76B)=Sof(C77B)=Sof(H77A)=Sof(H77B)=1-FVAR(1)
 Sof(C78A)=Sof(H78C)=Sof(H78D)=Sof(C75A)=Sof(H75C)=Sof(H75D)=Sof(C76A)=
 Sof(H76C)=Sof(H76D)=Sof(C77A)=Sof(H77C)=Sof(H77D)=FVAR(1)
3.a Secondary CH2 refined with riding coordinates:
 C71(H71A,H71B), C72(H72A,H72B), C73(H73A,H73B), C74(H74A,H74B), C79(H79A,
 H79B), C80(H80A,H80B), C81(H81A,H81B), C82(H82A,H82B), C75B(H75A,H75B),
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 H75D), C76A(H76C,H76D), C77A(H77C,H77D)
3.b Idealised Me refined as rotating group:
 C7(H7A,H7B,H7C), C8(H8A,H8B,H8C), C9(H9A,H9B,H9C), C10(H10A,H10B,H10C),
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 H69B,H69C), C70(H70A,H70B,H70C)
;
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_olex2_submission_special_instructions 'No special instructions were received'