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Acta Cryst. (2009). E65, o1082  [ doi:10.1107/S1600536809014184 ]

5-(1,3-Dithiolo[4,5-d][1,3]dithiol-2-ylidene)-1,3-dithiolo[4,5-c][1,2,5]thiadiazole: an unsymmetrical tetrathiafulvalene with fused 1,2,5-thiadiazole and 1,3-dithiole rings

M. Tomura and Y. Yamashita

Online 22 April 2009


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Alert level A PLAT029_ALERT_3_A _diffrn_measured_fraction_theta_full Low ....... 0.91
Author Response: Extremely small crystal dimensions (0.10 x 0.05 x 0.01 mm3) caused these problems. We used a CCD X-ray diffractometer equipped with confocal mirror optics, however, these values could not be improved in spite of the long-time exposure.

Alert level B SHFSU01_ALERT_2_B The absolute value of parameter shift to su ratio > 0.10 Absolute value of the parameter shift to su ratio given 0.135 Additional refinement cycles may be required. PLAT080_ALERT_2_B Maximum Shift/Error ............................ 0.14 PLAT148_ALERT_3_B su on the a - Axis is Too Large (x 1000) . 30 Ang. PLAT220_ALERT_2_B Large Non-Solvent C Ueq(max)/Ueq(min) ... 4.46 Ratio
Alert level C Value of measurement temperature given = 291.000 Value of melting point given = 0.000 REFLT03_ALERT_3_C Reflection count < 95% complete From the CIF: _diffrn_reflns_theta_max 31.00 From the CIF: _diffrn_reflns_theta_full 31.00 From the CIF: _reflns_number_total 1639 TEST2: Reflns within _diffrn_reflns_theta_max Count of symmetry unique reflns 1794 Completeness (_total/calc) 91.36% RINTA01_ALERT_3_C The value of Rint is greater than 0.12 Rint given 0.176 PLAT026_ALERT_3_C Ratio Observed / Unique Reflections too Low .... 45 Perc. PLAT215_ALERT_3_C Disordered C1 has ADP max/min Ratio ....... 3.50 PLAT242_ALERT_2_C Check Low Ueq as Compared to Neighbors for S3 PLAT242_ALERT_2_C Check Low Ueq as Compared to Neighbors for S4 PLAT250_ALERT_2_C Large U3/U1 Ratio for Average U(i,j) Tensor .... 2.17
Alert level G PLAT301_ALERT_3_G Note Main Residue Disorder .................... 50.00 Perc. PLAT860_ALERT_3_G Note: Number of Least-Squares Restraints ....... 37
1 ALERT level A = In general: serious problem 4 ALERT level B = Potentially serious problem 7 ALERT level C = Check and explain 2 ALERT level G = General alerts; check 0 ALERT type 1 CIF construction/syntax error, inconsistent or missing data 6 ALERT type 2 Indicator that the structure model may be wrong or deficient 8 ALERT type 3 Indicator that the structure quality may be low 0 ALERT type 4 Improvement, methodology, query or suggestion 0 ALERT type 5 Informative message, check

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