Bond precision: C-C = 0.0023 A Wavelength=0.71073 Cell: a=7.0426(18) b=7.0545(18) c=8.918(2)

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checkCIF/PLATON report

You have not supplied any structure factors. As a result the full set of tests cannot be run.

No syntax errors found. CIF dictionary Interpreting this report

Datablock: 1

Bond precision: C-C = 0.0023 A Wavelength=0.71073 Cell: a=7.0426(18) b=7.0545(18) c=8.918(2)

alpha=108.151(4) beta=101.396(3) gamma=108.609(4) Temperature: 298 K

Calculated Reported

Volume 376.68(16) 376.68(16)

Space group P -1 P-1

Hall group -P 1 -P 1

Moiety formula C6 H8 Ni O10, C4 H12 N2 C6 H8 Ni O10, C4 H12 N2 Sum formula C10 H20 N2 Ni O10 C10 H20 N2 Ni O10

Mr 386.97 386.97

Dx,g cm-3 1.706 1.706

Z 1 1

Mu (mm-1) 1.344 1.344

F000 202.0 202.0

F000’ 202.46

h,k,lmax 9,9,11 9,9,11

Nref 1885 1885

Tmin,Tmax 0.679,0.821 0.672,0.827

Tmin’ 0.515

Correction method= MULTI-SCAN

Data completeness= 1.000 Theta(max)= 28.360

R(reflections)= 0.0277( 1767) wR2(reflections)= 0.0719( 1885)

S = 1.142 Npar= 111

The following ALERTS were generated. Each ALERT has the format test-name_ALERT_alert-type_alert-level.

Click on the hyperlinks for more details of the test.

Alert level G

PLAT005_ALERT_5_G No _iucr_refine_instructions_details in CIF .... ? PLAT232_ALERT_2_G Hirshfeld Test Diff (M-X) Ni1 -- O1W .. 5.0 su

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0 ALERT level A = Most likely a serious problem - resolve or explain 0 ALERT level B = A potentially serious problem, consider carefully

0 ALERT level C = Check. Ensure it is not caused by an omission or oversight 2 ALERT level G = General information/check it is not something unexpected 0 ALERT type 1 CIF construction/syntax error, inconsistent or missing data 1 ALERT type 2 Indicator that the structure model may be wrong or deficient 0 ALERT type 3 Indicator that the structure quality may be low

0 ALERT type 4 Improvement, methodology, query or suggestion 1 ALERT type 5 Informative message, check

Datablock: 2

Bond precision: C-C = 0.0040 A Wavelength=0.71073 Cell: a=7.0868(16) b=7.0916(16) c=8.896(2)

alpha=107.697(3) beta=101.012(4) gamma=109.129(3) Temperature: 298 K

Calculated Reported

Volume 380.85(15) 380.85(15)

Space group P -1 P-1

Hall group -P 1 -P 1

Moiety formula C6 H6 Co O10, C4 H12 N2 C6 H6 Co O10, C4 H12 N2 Sum formula C10 H18 Co N2 O10 C10 H18 Co N2 O10

Mr 385.19 385.19

Dx,g cm-3 1.679 1.679

Z 1 1

Mu (mm-1) 1.182 1.182

F000 199.0 199.0

F000’ 199.47

h,k,lmax 9,9,11 9,9,11

Nref 1888 1888

Tmin,Tmax 0.662,0.834 0.657,0.839

Tmin’ 0.598

Correction method= MULTI-SCAN

Data completeness= 1.000 Theta(max)= 28.270

R(reflections)= 0.0409( 1732) wR2(reflections)= 0.1037( 1888)

S = 1.132 Npar= 107

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Alert level G

PLAT005_ALERT_5_G No _iucr_refine_instructions_details in CIF .... ?

Datablock: 3

Bond precision: C-C = 0.0040 A Wavelength=0.71073

Cell: a=6.219(2) b=8.440(3) c=8.727(3)

alpha=80.522(5) beta=70.990(4) gamma=82.199(5) Temperature: 298 K

Calculated Reported

Volume 425.5(3) 425.5(3)

Space group P -1 P-1

Hall group -P 1 -P 1

Moiety formula C6 H4 Cu O10, C4 H12 N2, 2(O)

C6 H4 Cu O10, C4 H12 N2, 2(O)

Sum formula C10 H16 Cu N2 O12 C10 H16 Cu N2 O12

Mr 419.80 419.80

Dx,g cm-3 1.638 1.638

Z 1 1

Mu (mm-1) 1.348 1.348

F000 215.0 215.0

F000’ 215.46

h,k,lmax 8,11,11 8,11,11

Nref 2125 2125

Tmin,Tmax 0.580,0.749 0.572,0.752

Tmin’ 0.568

Correction method= MULTI-SCAN

Data completeness= 1.000 Theta(max)= 28.340

R(reflections)= 0.0365( 1953) wR2(reflections)= 0.1073( 2125)

S = 1.161 Npar= 115

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Alert level A

PLAT306_ALERT_2_A Isolated Oxygen Atom (H-atoms Missing ?) ... O2W

Alert level B

PLAT430_ALERT_2_B Short Inter D...A Contact O1W .. O2W .. 2.74 Ang.

PLAT430_ALERT_2_B Short Inter D...A Contact O1W .. O2 .. 2.74 Ang.

PLAT430_ALERT_2_B Short Inter D...A Contact O2 .. O2W .. 2.77 Ang.

Alert level C

PLAT250_ALERT_2_C Large U3/U1 Ratio for Average U(i,j) Tensor .... 2.2 PLAT430_ALERT_2_C Short Inter D...A Contact O2W .. O3 .. 2.88 Ang.

Alert level G

PLAT005_ALERT_5_G No _iucr_refine_instructions_details in CIF .... ? PLAT232_ALERT_2_G Hirshfeld Test Diff (M-X) Cu1 -- O1W .. 5.9 su PLAT794_ALERT_5_G Note: Tentative Bond Valency for Cu1 (II) 2.15

Datablock: 4

Bond precision: C-C = 0.0047 A Wavelength=0.71073

Cell: a=7.683(3) b=6.545(2) c=14.293(5)

alpha=90 beta=96.296(5) gamma=90

Temperature: 298 K

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Calculated Reported

Volume 714.4(4) 714.4(4)

Space group P 21/n P2(1)/n

Hall group -P 2yn -P 2yn

Moiety formula C5 H9 N O5 Zn C5 H9 N O5 Zn Sum formula C5 H9 N O5 Zn C5 H9 N O5 Zn

Mr 228.52 228.52

Dx,g cm-3 2.125 2.125

Z 4 4

Mu (mm-1) 3.418 3.418

F000 464.0 464.0

F000’ 465.37

h,k,lmax 10,8,19 10,8,18

Nref 1788 1788

Tmin,Tmax 0.275,0.515 0.272,0.518

Tmin’ 0.148

Correction method= MULTI-SCAN

Data completeness= 1.000 Theta(max)= 28.320

R(reflections)= 0.0473( 1709) wR2(reflections)= 0.0854( 1788)

S = 1.274 Npar= 118

Alert level C

PLAT411_ALERT_2_C Short Inter H...H Contact H2B .. H2B .. 2.11 Ang.

Alert level G

PLAT004_ALERT_5_G Info: Polymeric Structure Found with Dimension . 1 PLAT005_ALERT_5_G No _iucr_refine_instructions_details in CIF .... ? PLAT128_ALERT_4_G Alternate Setting of Space-group P21/c ... P21/n PLAT232_ALERT_2_G Hirshfeld Test Diff (M-X) Zn1 -- O1W .. 7.7 su

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Datablock: 5

Bond precision: C-C = 0.0115 A Wavelength=0.71073 Cell: a=8.2708(16) b=11.109(2) c=11.901(2)

alpha=90 beta=90 gamma=90

Temperature: 298 K

Calculated Reported

Volume 1093.5(3) 1093.5(3)

Space group P 21 21 21 P2(1)2(1)2(

Hall group P 2ac 2ab P 2ac 2ab

Moiety formula C4 H12 N2, Cl4 Co C4 H12 N2, Cl4 Co Sum formula C4 H12 Cl4 Co N2 C4 H12 Cl4 Co N2

Mr 288.89 288.89

Dx,g cm-3 1.755 1.755

Z 4 4

Mu (mm-1) 2.493 2.493

F000 580.0 580.0

F000’ 583.82

h,k,lmax 9,13,14 9,13,14

Nref 1133[ 1928] 1133

Tmin,Tmax 0.490,0.734 0.486,0.741

Tmin’ 0.441

Correction method= MULTI-SCAN

Data completeness= 1.00/0.59 Theta(max)= 24.990

R(reflections)= 0.0655( 1044) wR2(reflections)= 0.1325( 1133)

S = 1.276 Npar= 100

Alert level C

PLAT341_ALERT_3_C Low Bond Precision on C-C Bonds ... 0.0115 Ang

Alert level G

REFLT03_ALERT_4_G WARNING: Large fraction of Friedel related reflns may be needed to determine absolute structure

From the CIF: _diffrn_reflns_theta_max 24.99 From the CIF: _reflns_number_total 1133 Count of symmetry unique reflns 1133

Completeness (_total/calc) 100.00%

TEST3: Check Friedels for noncentro structure

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Estimate of Friedel pairs measured 0 Fraction of Friedel pairs measured 0.000 Are heavy atom types Z>Si present yes

PLAT005_ALERT_5_G No _iucr_refine_instructions_details in CIF .... ?

Datablock: 6

Bond precision: C-C = 0.0130 A Wavelength=0.71073

Cell: a=22.634(11) b=7.454(4) c=6.985(4)

alpha=90 beta=90 gamma=90

Temperature: 298 K

Calculated Reported

Volume 1178.5(11) 1178.4(11)

Space group P n m a P n m a

Hall group -P 2ac 2n -P 2ac 2n

Moiety formula C7 H9 Co N3 O5, Cl C7 H9 Co N3 O5, Cl Sum formula C7 H9 Cl Co N3 O5 C7 H9 Cl Co N3 O5

Mr 309.55 309.55

Dx,g cm-3 1.745 1.745

Z 4 4

Mu (mm-1) 1.696 1.696

F000 624.0 624.0

F000’ 626.24

h,k,lmax 26,8,8 26,8,8

Nref 1128 1128

Tmin,Tmax 0.618,0.806 0.672,0.827

Tmin’ 0.456

Correction method= MULTI-SCAN

Data completeness= 1.000 Theta(max)= 24.980

R(reflections)= 0.0794( 1116) wR2(reflections)= 0.1610( 1128)

S = 1.249 Npar= 92

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Alert level A

PLAT241_ALERT_2_A Check High Ueq as Compared to Neighbors for N2

Alert level B

PLAT230_ALERT_2_B Hirshfeld Test Diff for N2 -- C4 .. 9.1 su PLAT230_ALERT_2_B Hirshfeld Test Diff for N2 -- C5 .. 12.3 su PLAT241_ALERT_2_B Check High Ueq as Compared to Neighbors for C6 PLAT242_ALERT_2_B Check Low Ueq as Compared to Neighbors for C4 PLAT242_ALERT_2_B Check Low Ueq as Compared to Neighbors for C5

Alert level C

PLAT220_ALERT_2_C Large Non-Solvent C Ueq(max)/Ueq(min) ... 3.4 Ratio PLAT341_ALERT_3_C Low Bond Precision on C-C Bonds ... 0.0130 Ang PLAT431_ALERT_2_C Short Inter HL..A Contact Cl1 .. N2 .. 3.08 Ang.

PLAT431_ALERT_2_C Short Inter HL..A Contact Cl1 .. N2 .. 3.08 Ang.

PLAT431_ALERT_2_C Short Inter HL..A Contact Cl1 .. N2 .. 3.13 Ang.

Alert level G

PLAT004_ALERT_5_G Info: Polymeric Structure Found with Dimension . 1 PLAT005_ALERT_5_G No _iucr_refine_instructions_details in CIF .... ? PLAT083_ALERT_2_G SHELXL Second Parameter in WGHT Unusually Large. 13.36

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It is advisable to attempt to resolve as many as possible of the alerts in all categories. Often the minor alerts point to easily fixed oversights, errors and omissions in your CIF or refinement strategy, so attention to these fine details can be worthwhile. In order to resolve some of the more serious problems it may be necessary to carry out additional measurements or structure

refinements. However, the purpose of your study may justify the reported deviations and the more serious of these should normally be commented upon in the discussion or experimental section of a paper or in the "special_details" fields of the CIF. checkCIF was carefully designed to identify outliers and unusual parameters, but every test has its limitations and alerts that are not important in a particular case may appear. Conversely, the absence of alerts does not guarantee there are no aspects of the results needing attention. It is up to the individual to critically assess their own results and, if necessary, seek expert advice.

Publication of your CIF in IUCr journals

A basic structural check has been run on your CIF. These basic checks will be run on all CIFs submitted for publication in IUCr journals (Acta Crystallographica, Journal of Applied Crystallography, Journal of Synchrotron Radiation); however, if you intend to submit to Acta Crystallographica Section C or E, you should make sure that full publication checks are run on the final version of your CIF prior to submission.

Publication of your CIF in other journals

Please refer to the Notes for Authors of the relevant journal for any special instructions relating to CIF submission.

PLATON version of 18/07/2011; check.def file version of 04/07/2011

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Datablock 1 - ellipsoid plot

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