COMPOUND 1 CHECKCIF: A-ALERT Explanation
THETM01_ALERT_3_A The value of
sine(theta_max)/wavelength is less than 0.550
Calculated
sin(theta_max)/wavelength =
0.5000
PLAT023_ALERT_3_A Resolution (too) Low [sin(th)/Lambda < 0.6].....
19.60 Deg.
PLAT027_ALERT_3_A
_diffrn_reflns_theta_full (too) Low ............ 19.60 Deg. THESE CRYSTALS WERE EXTREMELY SMALL AND WEAKLY DIFFRACTING AND IT WAS NECESSARY TO USE SYNCHROTRON RADIATION (SR) FOR THE DATA COLLECTION; THE CRYSTAL DIMENSIONS WERE 0.075 0.075 0.
013 MM. EVEN WITH SR THE CRYSTAL DIFFRACTED POORLY AT HIGHER RESOLUTION AND THEREFORE THE DATA WERE CUT AT
SIN(THETA_MAX)/WAVELENGTH =
0.5000 AND
为人之母THETA = 19.6 DEG.
PLAT201_ALERT_2_A Isotropic non-H Atoms in Main Residue(s) .......
43 THE ISOTROPIC ATOMS IN THE MAIN RESIDUE ARE DISORDERED, PARTIALLY OCCUPIED C AND O ATOMS, WHICH DID NOT GIVE REALISTIC ATOMIC DISPLACEMENT PARAMETERS WHEN REFINED ANISOTROPICALLY.
PLAT432_ALERT_2_A Short Y Contact C83B .. C22S ..
2.69 Ang. THE SHORT CONTACT IS BETWEEN TWO DISORDERED, PARTIALLY OCCUPIED ATOMS; THE OCCUPANCY OF C83B IS 0.5 AND THAT OF C22S IS 0.25.
PLAT432_ALERT_2_A Short Y Contact C83B .. C21S ..
2.76 Ang. THE SHORT CONTACT IS BETWEEN TWO DISORDERED, PARTIALLY OCCUPIED ATOMS; THE OCCUPANCY OF C83B IS 0.5 AND THAT OF C21S IS 0.25.
PLAT601_ALERT_2_A Structure Contains Solvent Accessible VOIDS of . 5509.00 A**3 AS IS COMMONLY THE CASE WITH THESE LARGE AND COMPLEX CLUSTER COMPOUNDS, THE CRYSTAL LATTICE CONTAIN LARGE AMOUNTS OF HIGHLY DISORDERED SOLVENT IN THE VOIDS WHICH CANNOT BE MODELLED; THE LARGEST PEAKS IN THE FINAL DIFFERENCE MAP WERE AROUND 1 E/Å3.
COMPOUND 2 CHECKCIF: A-ALERT Explanation
PLAT201_ALERT_2_A Isotropic non-H Atoms in Main Residue(s) .......
18 THE ISOTROPIC ATOMS IN THE MAIN RESIDUE ARE DISORDERED, PARTIALLY OCCUPIED C AND N ATOMS, WHICH DID NOT GIVE REALISTIC ATOMIC DISPLACEMENT PARAMETERS WHEN REFINED ANISOTROPICALLY.
PLAT220_ALERT_2_A Large Non-Solvent O Ueq(max)/Ueq(min) ...
5.42 Ratio IN GENERAL THE O ATOMS HAVE SIMILAR THERMAL PARAMETERS EXCEPT FOR
TWO PERIPHERAL WATER MOLECULES AND A SOLVENT WATER; THAT SUCH ATOMS SHOULD HAVE HIGHER THERMAL MOTION THAN MORE FIRMLY HELD ATOMS IN THE STRUCTURE IS NOT UNEXPECTED.
PLAT306_ALERT_2_A Isolated Oxygen Atom (H-atoms Missing ?) ....... O1WS THIS IS A WATER MOLECULE OF CRYSTALLISATION; THE H ATOMS COULD NOT BE LOCATED IN THIS HEAVY ATOM CONTAINING STRUCTURE
PLAT306_ALERT_2_A Isolated Oxygen Atom (H-atoms Missing ?) ....... O2WS THIS IS A WATER MOLECULE OF CRYSTALLISATION; THE H ATOMS COULD NOT BE LOCATED IN THIS HEAVY ATOM CONTAINING STRUCTURE
PLAT306_ALERT_2_A Isolated Oxygen Atom (H-atoms Missing ?) ....... O3WS THIS IS A WATER MOLECULE OF CRYSTALLISATION; THE H ATOMS COULD NOT BE LOCATED IN THIS HEAVY ATOM CONTAINING STRUCTURE
COMPOUND 4 CHECKCIF: A-ALERT Explanation
CHEMW03_ALERT_2_A ALERT: The ratio of given/expected molecular weight as calculated from the _atom_site* data lies outside the range 0.90 <> 1.10
From the CIF:
_cell_formula_units_Z 4
From the CIF:
_chemical_formula_weight 5274.86
TEST: Calculate formula weight from _atom_site_*
atom mass num sum
C 12.01 100.00 1201.10
H 1.01 86.00 86.69
N 14.01 2.00 28.01
O 16.00 48.00 767.95
Na 22.99 6.00 137.94
关心的意思Sb 121.75 16.00 1948.00 Calculated formula weight 4169.69
PLAT043_ALERT_1_A Check Reported Molecular Weight ................ 5274.86
PLAT044_ALERT_1_A Calculated and Reported Dx Differ ..............THE LATTICE CONTAINS LARGE SOLVENT ACCESSSIBLE VOIDS, BUT THE SOLVENT WAS HIGHLY DISORDERED AND THEREFORE COULD NOT BE MODELLED. INSTEAD, THE DISORDERED SOLVENT WAS ACCOUNTED FOR USING THE
PROGRAM SQUEEZE (Sluis, P.V.D. and Spek, A. L. (1990). Acta Cryst. A46, 194-201), WHICH ESTIMATED THAT 2234 ELECTRONS
函WERE LOCATED IN THE VOIDS OF 2612.4 A3, WHICH IS EQUIVALENT
TO 102 MOLECULES OF MECN; THESE WERE INCLUDED IN THE FORMULA, LEADING TO THE DISCREPANCY BETWEEN THE FORMULA CALCULATED FROM THE ATOMS IN THE CIF, AND THE FORMULA INCLUDING THOSE SOLVENT ATOMS ESTIMATED BY SQUEEZE (ALSO AFFECTING THE CALCULATED MOLECULAR WEIGHT AND DENSITY)
PLAT220_ALERT_2_A Large Non-Solvent O Ueq(max)/Ueq(min) ...
关于革命的名言
5.67 Ratio IN GENERAL THE O ATOMS HAVE SIMILAR THERMAL PARAMETERS EXCEPT FOR 4 PERIPHERAL WATER MOLECULES WHICH ARE BONDED TO SODIUM; THAT SUCH ATOMS SHOULD HAVE HIGHER THERMAL MOTION THAN MORE FIRMLY HELD ATOMS IN THE STRUCTURE IS NOT UNEXPECTED.
PLAT242_ALERT_2_A Check Low Ueq as Compared to Neighbors for Na2 THIS ARISES FROM THE FACT THAT THE WATER MOLECULES BONDED TO NA2 HAVE RELATIVELY HIGH ATOMIC DISPLACEMENT PARAMETERS.
PLAT430_ALERT_2_A Short A Contact O1S .. O23 ..
2.44 Ang. THESE CLOSE CONTACTS ARISE BETWEEN WATER MOLECULES WHICH ARE PRESUMABLY HYDROGEN BONDED. THE PRECISION OF THE DETERMINATION OF THE INTERMOLECULAR CONTACT IS NOT HIGH BECAUSE OF THE HIGH UEQ OF O23 (0.183Å2).
PLAT430_ALERT_2_A Short A Contact O1S .. O9 ..
2.52 Ang. THESE CLOSE CONTACTS ARISE BETWEEN WATER MOLECULES WHICH ARE PRESUMABLY HYDROGEN BONDED.
PLAT601_ALERT_2_A Structure Contains Solvent Accessible VOIDS of . 1241.00 A**3 THE HIGHLY DISORDERED SOLVENT IN THE SOLVENT ACCESSIBLE VOIDS COULD NOT BE MODELLED BUT WAS INSTEAD ACCOUNTED FOR USING THE PROGRAM SQUEEZE (SEE ABOVE)
COMPOUND 5
一张船票>德育模式PLAT201_ALERT_2_A Isotropic non-H Atoms in Main Residue(s) .......
11 THE ISOTROPIC ATOMS IN THE MAIN RESIDUE ARE DISORDERED, PARTIALLY OCCUPIED ATOMS, WHICH DID NOT GIVE REALISTIC ATOMIC DISPLACEMENT PARAMETERS WHEN REFINED ANISOTROPICALLY.
PLAT220_ALERT_2_A Large Non-Solvent
C Ueq(max)/Ueq(min) ...
7.64 Ratio
PLAT220_ALERT_2_A Large Non-Solvent
C Ueq(max)/Ueq(min) ...
4.84 Ratio IN GENERAL THE C ATOMS HAVE SIMILAR THERMAL PARAMETERS EXCEPT FOR SOME PERIPHERAL ATOMS WHICH ARE LESS FIRMLY HELD; SINCE THERE IS DISORDER IN THE STRUCTURE, IT IS NOT SURPRISING THAT SOME C ATOMS HAVE RELATIVELY
HIGHER UEQ VALUES
PLAT241_ALERT_2_A Check High Ueq as Compared to Neighbors for C131 THIS IS THE CENTRAL ATOM OF A COORDINATED MECN WHICH IS NOT PARTICULARLY WELL ORDERED AS IS OFTEN THE CASE FOR PERIPHERAL GROUPS.
小学生行为规范守则
PLAT430_ALERT_2_A Short A Contact O3S .. O14S ..
2.25 Ang. THE SHORT CONTACT IS BETWEEN TWO DISORDERED, PARTIALLY OCCUPIED ATOMS, (OCCUPANCIES OF 0.5).形容眼睛好看的成语
PLAT430_ALERT_2_A Short A Contact O11S .. O14S ..
1.88 Ang. THE SHORT CONTACT IS BETWEEN TWO DISORDERED, PARTIALLY OCCUPIED ATOMS(OCCUPANCIES OF 0.5).
