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Acta Cryst. (2007). E63, i146-i147 [ doi:10.1107/S1600536807024014 ]
The solid solution Co3.6Mg1.4Cl2(TeO3)4
Online 26 May 2007
Key indicators
- Single-crystal X-ray study
- T = 292 K
- Mean
![[sigma]](http://journals.iucr.org/logos/entities/sigma_rmgif.gif)
(e-O) = 0.004 Å
- Disorder in main residue
- R factor = 0.044
- wR factor = 0.064
- Data-to-parameter ratio = 30.1
checkCIF/PLATON results
No syntax errors found
Alert level B
PLAT029_ALERT_3_B _diffrn_measured_fraction_theta_full Low ....... 0.95
Alert level C
DIFMN02_ALERT_2_C The minimum difference density is < -0.1*ZMAX*0.75
_refine_diff_density_min given = -3.940
Test value = -3.900
DIFMN03_ALERT_1_C The minimum difference density is < -0.1*ZMAX*0.75
The relevant atom site should be identified.
REFLT03_ALERT_3_C Reflection count < 95% complete
From the CIF: _diffrn_reflns_theta_max 36.83
From the CIF: _diffrn_reflns_theta_full 36.26
From the CIF: _reflns_number_total 3245
TEST2: Reflns within _diffrn_reflns_theta_max
Count of symmetry unique reflns 3523
Completeness (_total/calc) 92.11%
PLAT041_ALERT_1_C Calc. and Rep. SumFormula Strings Differ .... ?
PLAT042_ALERT_1_C Calc. and Rep. MoietyFormula Strings Differ .... ?
PLAT045_ALERT_1_C Calculated and Reported Z Differ by ............ 0.25 Ratio
PLAT076_ALERT_1_C Occupancy 0.50 less than 1.0 for Sp.pos . CO1
PLAT076_ALERT_1_C Occupancy 0.50 less than 1.0 for Sp.pos . MG1
PLAT077_ALERT_4_C Unitcell contains non-integer number of atoms .. ?
PLAT098_ALERT_2_C Minimum (Negative) Residual Density ............ -3.94 e/A
PLAT301_ALERT_3_C Main Residue Disorder ......................... 17.00 Perc.
PLAT711_ALERT_1_C BOND Unknown or Inconsistent Label .......... M1
M1 O1
PLAT711_ALERT_1_C BOND Unknown or Inconsistent Label .......... M1
M1 O1
PLAT711_ALERT_1_C BOND Unknown or Inconsistent Label .......... M1
M1 O4
PLAT711_ALERT_1_C BOND Unknown or Inconsistent Label .......... M1
M1 O4
PLAT711_ALERT_1_C BOND Unknown or Inconsistent Label .......... M1
M1 O5
PLAT711_ALERT_1_C BOND Unknown or Inconsistent Label .......... M1
M1 O5
PLAT711_ALERT_1_C BOND Unknown or Inconsistent Label .......... M2
M2 M3
PLAT711_ALERT_1_C BOND Unknown or Inconsistent Label .......... M2
M2 MG3
PLAT711_ALERT_1_C BOND Unknown or Inconsistent Label .......... M2
M2 CL1
PLAT711_ALERT_1_C BOND Unknown or Inconsistent Label .......... M2
M2 O1
PLAT711_ALERT_1_C BOND Unknown or Inconsistent Label .......... M2
M2 O3
PLAT711_ALERT_1_C BOND Unknown or Inconsistent Label .......... M2
M2 O4
PLAT711_ALERT_1_C BOND Unknown or Inconsistent Label .......... M2
M2 O5
PLAT711_ALERT_1_C BOND Unknown or Inconsistent Label .......... M2
M2 O6
PLAT711_ALERT_1_C BOND Unknown or Inconsistent Label .......... M3
M3 O1
PLAT711_ALERT_1_C BOND Unknown or Inconsistent Label .......... M3
M3 O2
PLAT711_ALERT_1_C BOND Unknown or Inconsistent Label .......... M3
M3 O3
PLAT711_ALERT_1_C BOND Unknown or Inconsistent Label .......... M3
M3 O4
PLAT711_ALERT_1_C BOND Unknown or Inconsistent Label .......... M3
M3 O5
PLAT711_ALERT_1_C BOND Unknown or Inconsistent Label .......... M3
M3 O6
PLAT712_ALERT_1_C ANGLE Unknown or Inconsistent Label .......... M1
O1 M1 O1
PLAT712_ALERT_1_C ANGLE Unknown or Inconsistent Label .......... M1
O1 M1 O4
PLAT712_ALERT_1_C ANGLE Unknown or Inconsistent Label .......... M1
O1 M1 O4
PLAT712_ALERT_1_C ANGLE Unknown or Inconsistent Label .......... M1
O1 M1 O5
PLAT712_ALERT_1_C ANGLE Unknown or Inconsistent Label .......... M1
O1 M1 O5
PLAT712_ALERT_1_C ANGLE Unknown or Inconsistent Label .......... M1
O1 M1 O1
PLAT712_ALERT_1_C ANGLE Unknown or Inconsistent Label .......... M1
O1 M1 O4
PLAT712_ALERT_1_C ANGLE Unknown or Inconsistent Label .......... M1
O1 M1 O4
PLAT712_ALERT_1_C ANGLE Unknown or Inconsistent Label .......... M1
O1 M1 O5
PLAT712_ALERT_1_C ANGLE Unknown or Inconsistent Label .......... M1
O1 M1 O5
PLAT712_ALERT_1_C ANGLE Unknown or Inconsistent Label .......... M1
O4 M1 O4
PLAT712_ALERT_1_C ANGLE Unknown or Inconsistent Label .......... M1
O4 M1 O5
PLAT712_ALERT_1_C ANGLE Unknown or Inconsistent Label .......... M1
O4 M1 O5
PLAT712_ALERT_1_C ANGLE Unknown or Inconsistent Label .......... M1
O4 M1 O4
PLAT712_ALERT_1_C ANGLE Unknown or Inconsistent Label .......... M1
O4 M1 O5
PLAT712_ALERT_1_C ANGLE Unknown or Inconsistent Label .......... M1
O4 M1 O5
PLAT712_ALERT_1_C ANGLE Unknown or Inconsistent Label .......... M1
O5 M1 O5
PLAT712_ALERT_1_C ANGLE Unknown or Inconsistent Label .......... M1
O5 M1 O5
PLAT712_ALERT_1_C ANGLE Unknown or Inconsistent Label .......... M2
CL1 M2 O1
PLAT712_ALERT_1_C ANGLE Unknown or Inconsistent Label .......... M2
CL1 M2 O3
PLAT712_ALERT_1_C ANGLE Unknown or Inconsistent Label .......... M2
CL1 M2 O4
PLAT712_ALERT_1_C ANGLE Unknown or Inconsistent Label .......... M2
CL1 M2 O5
PLAT712_ALERT_1_C ANGLE Unknown or Inconsistent Label .......... M2
CL1 M2 O6
PLAT712_ALERT_1_C ANGLE Unknown or Inconsistent Label .......... M2
O1 M2 O3
PLAT712_ALERT_1_C ANGLE Unknown or Inconsistent Label .......... M2
O1 M2 O4
PLAT712_ALERT_1_C ANGLE Unknown or Inconsistent Label .......... M2
O1 M2 O5
PLAT712_ALERT_1_C ANGLE Unknown or Inconsistent Label .......... M2
O1 M2 O6
PLAT712_ALERT_1_C ANGLE Unknown or Inconsistent Label .......... M2
O3 M2 O4
PLAT712_ALERT_1_C ANGLE Unknown or Inconsistent Label .......... M2
O3 M2 O5
PLAT712_ALERT_1_C ANGLE Unknown or Inconsistent Label .......... M2
O3 M2 O6
PLAT712_ALERT_1_C ANGLE Unknown or Inconsistent Label .......... M2
O4 M2 O5
PLAT712_ALERT_1_C ANGLE Unknown or Inconsistent Label .......... M2
O4 M2 O6
PLAT712_ALERT_1_C ANGLE Unknown or Inconsistent Label .......... M2
O5 M2 O6
PLAT712_ALERT_1_C ANGLE Unknown or Inconsistent Label .......... M3
O1 M3 O2
PLAT712_ALERT_1_C ANGLE Unknown or Inconsistent Label .......... M3
O1 M3 O3
PLAT712_ALERT_1_C ANGLE Unknown or Inconsistent Label .......... M3
O1 M3 O4
PLAT712_ALERT_1_C ANGLE Unknown or Inconsistent Label .......... M3
O1 M3 O5
PLAT712_ALERT_1_C ANGLE Unknown or Inconsistent Label .......... M3
O1 M3 O6
PLAT712_ALERT_1_C ANGLE Unknown or Inconsistent Label .......... M3
O2 M3 O3
PLAT712_ALERT_1_C ANGLE Unknown or Inconsistent Label .......... M3
O2 M3 O4
PLAT712_ALERT_1_C ANGLE Unknown or Inconsistent Label .......... M3
O2 M3 O5
PLAT712_ALERT_1_C ANGLE Unknown or Inconsistent Label .......... M3
O2 M3 O6
PLAT712_ALERT_1_C ANGLE Unknown or Inconsistent Label .......... M3
O3 M3 O4
PLAT712_ALERT_1_C ANGLE Unknown or Inconsistent Label .......... M3
O3 M3 O5
PLAT712_ALERT_1_C ANGLE Unknown or Inconsistent Label .......... M3
O3 M3 O6
PLAT712_ALERT_1_C ANGLE Unknown or Inconsistent Label .......... M3
O4 M3 O5
PLAT712_ALERT_1_C ANGLE Unknown or Inconsistent Label .......... M3
O4 M3 O6
PLAT712_ALERT_1_C ANGLE Unknown or Inconsistent Label .......... M3
O5 M3 O6
Alert level G
FORMU01_ALERT_1_G There is a discrepancy between the atom counts in the
_chemical_formula_sum and _chemical_formula_moiety. This is
usually due to the moiety formula being in the wrong format.
Atom count from _chemical_formula_sum: Cl2 Co3.617 Mg1.383 O12 Te4
Atom count from _chemical_formula_moiety:
0 ALERT level A = In general: serious problem
1 ALERT level B = Potentially serious problem
79 ALERT level C = Check and explain
1 ALERT level G = General alerts; check
75 ALERT type 1 CIF construction/syntax error, inconsistent or missing data
2 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
1 ALERT type 4 Improvement, methodology, query or suggestion
0 ALERT type 5 Informative message, check
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