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Acta Cryst. (2013). E69, m406-m407  [ doi:10.1107/S1600536813016723 ]

Poly[tetrabutylammonium [chloridohexamethyl-[mu]3-sulfato-distannate(IV)]]

T. Diop, A. van der Lee and M. Sidibé


Key indicators

checkCIF/PLATON results

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Alert level A PLAT410_ALERT_2_A Short Intra H...H Contact H251 .. H281 .. 1.72 Ang.
Author Response: This is related to non-resolved disorder in the butyl chains, which could not be modelled satisfactorily. Rather than applying a con/restrained disorder model, it was decided to leave the ADP's as they are which show immediately the presence of (unresolved) disorder.
PLAT413_ALERT_2_A Short Inter XH3 .. XHn     H43    ..  H2512   ..       1.78 Ang. 
Author Response: See response to _vrf_PLAT410_1
PLAT731_ALERT_1_A Bond    Calc   1.496(14), Rep  1.4946(10) ......         10 su-Ra
              C21  -C22     1.555   1.555                    #         54      
PLAT731_ALERT_1_A Bond    Calc     1.49(2), Rep  1.4951(10) ......         10 su-Ra
              C22  -C23     1.555   1.555                    #         60      

Alert level B PLAT230_ALERT_2_B Hirshfeld Test Diff for C28 -- C29 .. 8.3 su PLAT234_ALERT_4_B Large Hirshfeld Difference C17 -- C18 .. 0.26 Ang. PLAT234_ALERT_4_B Large Hirshfeld Difference C22 -- C23 .. 0.26 Ang. PLAT234_ALERT_4_B Large Hirshfeld Difference C30 -- C31 .. 0.29 Ang. PLAT241_ALERT_2_B Check High Ueq as Compared to Neighbors for C26 PLAT242_ALERT_2_B Check Low Ueq as Compared to Neighbors for C22
Alert level C PLAT234_ALERT_4_C Large Hirshfeld Difference N15 -- C24 .. 0.17 Ang. PLAT234_ALERT_4_C Large Hirshfeld Difference C20 -- C21 .. 0.22 Ang. PLAT234_ALERT_4_C Large Hirshfeld Difference C24 -- C25 .. 0.17 Ang. PLAT234_ALERT_4_C Large Hirshfeld Difference C25 -- C26 .. 0.17 Ang. PLAT242_ALERT_2_C Check Low Ueq as Compared to Neighbors for Sn1 PLAT242_ALERT_2_C Check Low Ueq as Compared to Neighbors for Sn11 PLAT342_ALERT_3_C Low Bond Precision on C-C Bonds ............... 0.0180 Ang. PLAT731_ALERT_1_C Bond Calc 1.48(3), Rep 1.477(9) ...... 3 su-Ra C18 -C19 1.555 1.555 # 44 PLAT731_ALERT_1_C Bond Calc 1.475(18), Rep 1.475(8) ...... 2 su-Ra C29 -C30 1.555 1.555 # 90 PLAT731_ALERT_1_C Bond Calc 1.467(19), Rep 1.467(9) ...... 2 su-Ra C30 -C31 1.555 1.555 # 93 PLAT737_ALERT_1_C D...A Calc 3.311(8), Rep 3.311(18) ...... 2.2 su-Ra C12 -O6 1.555 1.555 # 106 PLAT758_ALERT_4_C D-H..A Calc 148.00, Rep 147.86(19) ...... Senseless su C12 -H123 -O6 1.555 1.555 1.555 # 283 PLAT910_ALERT_3_C Missing # of FCF Reflections Below Th(Min) ..... 2
Alert level G PLAT004_ALERT_5_G Info: Polymeric Structure Found with Dimension . 1 PLAT005_ALERT_5_G No _iucr_refine_instructions_details in the CIF ? Do ! PLAT042_ALERT_1_G Calc. and Reported MoietyFormula Strings Differ ? Check PLAT230_ALERT_2_G Hirshfeld Test Diff for N15 -- C20 .. 6.6 su PLAT230_ALERT_2_G Hirshfeld Test Diff for N15 -- C201 .. 9.5 su PLAT230_ALERT_2_G Hirshfeld Test Diff for C24 -- C201 .. 7.7 su PLAT230_ALERT_2_G Hirshfeld Test Diff for C24 -- C251 .. 12.4 su PLAT230_ALERT_2_G Hirshfeld Test Diff for C26 -- C251 .. 9.4 su PLAT242_ALERT_2_G Check Low Ueq as Compared to Neighbors for C25 PLAT242_ALERT_2_G Check Low Ueq as Compared to Neighbors for C251 PLAT301_ALERT_3_G Note: Main Residue Disorder ................... 3 % PLAT720_ALERT_4_G Number of Unusual/Non-Standard Labels .......... 4 PLAT779_ALERT_4_G Suspect or Irrelevant (Bond) Angle in CIF .... # 117 H211 -C21 -H212 1.555 1.555 1.555 9.40 Deg. PLAT779_ALERT_4_G Suspect or Irrelevant (Bond) Angle in CIF .... # 121 H211 -C21 -H213 1.555 1.555 1.555 12.30 Deg. PLAT779_ALERT_4_G Suspect or Irrelevant (Bond) Angle in CIF .... # 122 H212 -C21 -H213 1.555 1.555 1.555 4.90 Deg. PLAT779_ALERT_4_G Suspect or Irrelevant (Bond) Angle in CIF .... # 126 H211 -C21 -H214 1.555 1.555 1.555 4.90 Deg. PLAT779_ALERT_4_G Suspect or Irrelevant (Bond) Angle in CIF .... # 127 H212 -C21 -H214 1.555 1.555 1.555 5.80 Deg. PLAT779_ALERT_4_G Suspect or Irrelevant (Bond) Angle in CIF .... # 128 H213 -C21 -H214 1.555 1.555 1.555 7.50 Deg. PLAT779_ALERT_4_G Suspect or Irrelevant (Bond) Angle in CIF .... # 166 H242 -C24 -H243 1.555 1.555 1.555 44.30 Deg. PLAT779_ALERT_4_G Suspect or Irrelevant (Bond) Angle in CIF .... # 167 H242 -C24 -H244 1.555 1.555 1.555 36.40 Deg. PLAT779_ALERT_4_G Suspect or Irrelevant (Bond) Angle in CIF .... # 251 C26 -C251 -H261 1.555 1.555 1.555 39.00 Deg. PLAT792_ALERT_1_G Note: The Model has Chirality at S7 (Verify) S PLAT808_ALERT_5_G No Parseable SHELXL Style Weighting Scheme Found ! Check PLAT860_ALERT_3_G Note: Number of Least-Squares Restraints ....... 33 PLAT912_ALERT_4_G Missing # of FCF Reflections Above STh/L= 0.600 245 PLAT929_ALERT_5_G No Weight Pars,Obs and Calc R1,wR2,S not checked ! Info PLAT960_ALERT_3_G Number of Intensities with I < - 2*sig(I) ... 10
4 ALERT level A = Most likely a serious problem - resolve or explain 6 ALERT level B = A potentially serious problem, consider carefully 13 ALERT level C = Check. Ensure it is not caused by an omission or oversight 27 ALERT level G = General information/check it is not something unexpected 8 ALERT type 1 CIF construction/syntax error, inconsistent or missing data 14 ALERT type 2 Indicator that the structure model may be wrong or deficient 5 ALERT type 3 Indicator that the structure quality may be low 19 ALERT type 4 Improvement, methodology, query or suggestion 4 ALERT type 5 Informative message, check
checkCIF publication errors
Alert level A PUBL002_ALERT_1_A The contact author's address is missing, _publ_contact_author_address.
1 ALERT level A = Data missing that is essential or data in wrong format 0 ALERT level G = General alerts. Data that may be required is missing

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