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Acta Cryst. (2012). E68, i3-i4  [ doi:10.1107/S1600536811052020 ]

Silver diaquacobalt(II) catena-borodiphosphate(V) hydrate, (Ag0.79Co0.11)Co(H2O)2[BP2O8]·0.67H2O

H. Zouihri, M. Saadi, B. Jaber and L. El Ammari

Online 7 December 2011


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Alert level C PLAT041_ALERT_1_C Calc. and Reported SumFormula Strings Differ ? PLAT045_ALERT_1_C Calculated and Reported Z Differ by ............ 0.17 Ratio PLAT068_ALERT_1_C Reported F000 Differs from Calcd (or Missing)... ? PLAT077_ALERT_4_C Unitcell contains non-integer number of atoms .. ? PLAT910_ALERT_3_C Missing # of FCF Reflections Below Th(Min) ..... 1
Alert level G CELLZ01_ALERT_1_G Difference between formula and atom_site contents detected. CELLZ01_ALERT_1_G ALERT: check formula stoichiometry or atom site occupancies. From the CIF: _cell_formula_units_Z 6 From the CIF: _chemical_formula_sum Ag0.79 B Co1.11 H5.33 O10.67 P2 TEST: Compare cell contents of formula and atom_site data atom Z*formula cif sites diff Ag 4.74 4.70 0.04 B 6.00 6.00 0.00 Co 6.66 6.65 0.01 H 31.98 32.04 -0.06 O 64.02 64.02 0.00 P 12.00 12.00 0.00 REFLT03_ALERT_4_G Please check that the estimate of the number of Friedel pairs is correct. If it is not, please give the correct count in the _publ_section_exptl_refinement section of the submitted CIF. From the CIF: _diffrn_reflns_theta_max 27.90 From the CIF: _reflns_number_total 974 Count of symmetry unique reflns 634 Completeness (_total/calc) 153.63% TEST3: Check Friedels for noncentro structure Estimate of Friedel pairs measured 340 Fraction of Friedel pairs measured 0.536 Are heavy atom types Z>Si present yes PLAT004_ALERT_5_G Info: Polymeric Structure Found with Dimension . 1 PLAT005_ALERT_5_G No _iucr_refine_instructions_details in CIF .... ? PLAT301_ALERT_3_G Note: Main Residue Disorder ................... 8 Perc. PLAT302_ALERT_4_G Note: Anion/Solvent Disorder ................... 100 Perc. PLAT779_ALERT_4_G Suspect or Irrelevant (Bond) Angle in CIF .... # 46 AG1 -O6 -H6A 5.677 1.555 1.555 20.20 Deg. PLAT791_ALERT_4_G Note: The Model has Chirality at P (Verify) S PLAT811_ALERT_5_G No ADDSYM Analysis: Too Many Excluded Atoms .... ! PLAT860_ALERT_3_G Note: Number of Least-Squares Restraints ....... 1
0 ALERT level A = Most likely a serious problem - resolve or explain 0 ALERT level B = A potentially serious problem, consider carefully 5 ALERT level C = Check. Ensure it is not caused by an omission or oversight 11 ALERT level G = General information/check it is not something unexpected 5 ALERT type 1 CIF construction/syntax error, inconsistent or missing data 0 ALERT type 2 Indicator that the structure model may be wrong or deficient 3 ALERT type 3 Indicator that the structure quality may be low 5 ALERT type 4 Improvement, methodology, query or suggestion 3 ALERT type 5 Informative message, check

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