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Acta Cryst. (2001). E57, o1171-o1172 [ doi:10.1107/S1600536801018888 ]
Online 17 November 2001
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(C-C) = 0.019 ÅNo syntax errors found ADDSYM reports no extra symmetryAlert Level A:
REFLT_03 From the CIF: _diffrn_reflns_theta_max 24.92 From the CIF: _reflns_number_total 2457 TEST2: Reflns within _diffrn_reflns_theta_max Count of symmetry unique reflns 3234 Completeness (_total/calc) 75.97% Alert A: < 85% complete (theta max?)
| Author response: With the intial setting of 2 theta max at 50 degrees, only 33% data was observed so 2 theta max was lowered to 45 degrees. Recalculation at 2 theta max of 45 degrees gave: diffrn_reflns_theta_full 22.5 diffrn_measured_fraction_theta_full 0.985 Beyond this very little diffraction was observed, and with a long queue for the machine it was thought that little would be gained by collecting data at a higher angle. This was the biggest single crystal we could find in the batch. |
Alert Level B:
PLAT_213 Alert B Atom C84 has ADP max/min Ratio ........... 4.20
| Author response: Data were collected at room temperature on this sample. Usually, data are collected at 160 K, but we had a significant period of downtime involving our low-T apparatus. With a shorter queue and more sample we would have re-collected at low temperature. The large ADP ratio is probably a consequence of a "flapping" motion of the phenyl ring on the cage. |
Alert Level C:
RFACG_01 Alert C The value of the R factor is > 0.10 R factor given 0.101 RFACR_01 Alert C The value of the weighted R factor is > 0.25 Weighted R factor given 0.302 PLAT_320 Alert C Check Hybridisation of C(7) in main residue ? PLAT_320 Alert C Check Hybridisation of C(8) in main residue ? PLAT_320 Alert C Check Hybridisation of B(9) in main residue ? PLAT_320 Alert C Check Hybridisation of B(11) in main residue ? PLAT_367 Alert C Long? C(sp?)-C(sp?) Bond C(7) - C(8) = 1.61 Ang. PLAT_371 Alert C Long C(sp2)-C(sp1) Bond C(72) - C(73) = 1.44 Ang. PLAT_710 Alert C Delete 1-2-3 or 2-3-4 (CIF) Linear Torsion Angle # 16 C8 -C7 -C71 -C72 -76.00 21.00 1.555 1.555 1.555 1.555 PLAT_710 Alert C Delete 1-2-3 or 2-3-4 (CIF) Linear Torsion Angle # 17 B11 -C7 -C71 -C72 73.00 21.00 1.555 1.555 1.555 1.555 PLAT_710 Alert C Delete 1-2-3 or 2-3-4 (CIF) Linear Torsion Angle # 18 B6 -C7 -C71 -C72 149.00 20.00 1.555 1.555 1.555 1.555 PLAT_710 Alert C Delete 1-2-3 or 2-3-4 (CIF) Linear Torsion Angle # 19 B2 -C7 -C71 -C72 -145.00 20.00 1.555 1.555 1.555 1.555 PLAT_710 Alert C Delete 1-2-3 or 2-3-4 (CIF) Linear Torsion Angle # 20 C7 -C71 -C72 -C73 125.00 20.00 1.555 1.555 1.555 1.555 PLAT_710 Alert C Delete 1-2-3 or 2-3-4 (CIF) Linear Torsion Angle # 21 C71 -C72 -C73 -C74 -71.00 12.00 1.555 1.555 1.555 1.555 PLAT_710 Alert C Delete 1-2-3 or 2-3-4 (CIF) Linear Torsion Angle # 22 C71 -C72 -C73 -C78 106.00 12.00 1.555 1.555 1.555 1.555 PLAT_741 Alert C Bond Calc 1.389(10), Rep 1.39000 .... Missing s.u. C73 -C74 1.555 1.555 PLAT_741 Alert C Bond Calc 1.391(9), Rep 1.39000 .... Missing s.u. C73 -C78 1.555 1.555 PLAT_741 Alert C Bond Calc 1.390(10), Rep 1.39000 .... Missing s.u. C74 -C75 1.555 1.555 PLAT_741 Alert C Bond Calc 1.391(12), Rep 1.39000 .... Missing s.u. C75 -C76 1.555 1.555 PLAT_741 Alert C Bond Calc 1.390(11), Rep 1.39000 .... Missing s.u. C76 -C77 1.555 1.555 PLAT_741 Alert C Bond Calc 1.389(11), Rep 1.39000 .... Missing s.u. C77 -C78 1.555 1.555 PLAT_741 Alert C Bond Calc 1.391(15), Rep 1.39000 .... Missing s.u. C81 -C82 1.555 1.555 PLAT_741 Alert C Bond Calc 1.390(14), Rep 1.39000 .... Missing s.u. C81 -C86 1.555 1.555 PLAT_741 Alert C Bond Calc 1.39(2), Rep 1.39000 .... Missing s.u. C82 -C83 1.555 1.555 PLAT_741 Alert C Bond Calc 1.39(2), Rep 1.39000 .... Missing s.u. C83 -C84 1.555 1.555 PLAT_741 Alert C Bond Calc 1.39(3), Rep 1.39000 .... Missing s.u. C84 -C85 1.555 1.555 PLAT_741 Alert C Bond Calc 1.390(15), Rep 1.39000 .... Missing s.u. C85 -C86 1.555 1.555 PLAT_742 Alert C Angle Calc 120.0(6), Rep 120.00 .... Missing s.u. C74 -C73 -C78 1.555 1.555 1.555 PLAT_742 Alert C Angle Calc 120.0(6), Rep 120.00 .... Missing s.u. C75 -C74 -C73 1.555 1.555 1.555 PLAT_742 Alert C Angle Calc 120.0(6), Rep 120.00 .... Missing s.u. C74 -C75 -C76 1.555 1.555 1.555 PLAT_742 Alert C Angle Calc 119.9(7), Rep 120.00 .... Missing s.u. C77 -C76 -C75 1.555 1.555 1.555 PLAT_742 Alert C Angle Calc 120.0(6), Rep 120.00 .... Missing s.u. C76 -C77 -C78 1.555 1.555 1.555 PLAT_742 Alert C Angle Calc 120.0(6), Rep 120.00 .... Missing s.u. C77 -C78 -C73 1.555 1.555 1.555 PLAT_742 Alert C Angle Calc 120.0(9), Rep 120.00 .... Missing s.u. C82 -C81 -C86 1.555 1.555 1.555 PLAT_742 Alert C Angle Calc 120.0(11), Rep 120.00 .... Missing s.u. C83 -C82 -C81 1.555 1.555 1.555 PLAT_742 Alert C Angle Calc 120.0(11), Rep 120.00 .... Missing s.u. C82 -C83 -C84 1.555 1.555 1.555 PLAT_742 Alert C Angle Calc 120.0(11), Rep 120.00 .... Missing s.u. C85 -C84 -C83 1.555 1.555 1.555 PLAT_742 Alert C Angle Calc 120.0(11), Rep 120.00 .... Missing s.u. C84 -C85 -C86 1.555 1.555 1.555 PLAT_742 Alert C Angle Calc 120.0(11), Rep 120.00 .... Missing s.u. C85 -C86 -C81 1.555 1.555 1.555 PLAT_743 Alert C Torsion Calc -0.1(12), Rep 0.00 .... Missing s.u. C78 -C73 -C74 -C75 1.555 1.555 1.555 1.555 PLAT_743 Alert C Torsion Calc 0.1(13), Rep 0.00 .... Missing s.u. C73 -C74 -C75 -C76 1.555 1.555 1.555 1.555 PLAT_743 Alert C Torsion Calc 0.0(13), Rep 0.00 .... Missing s.u. C74 -C75 -C76 -C77 1.555 1.555 1.555 1.555 PLAT_743 Alert C Torsion Calc 0.0(14), Rep 0.00 .... Missing s.u. C75 -C76 -C77 -C78 1.555 1.555 1.555 1.555 PLAT_743 Alert C Torsion Calc -0.1(14), Rep 0.00 .... Missing s.u. C76 -C77 -C78 -C73 1.555 1.555 1.555 1.555 PLAT_743 Alert C Torsion Calc 0.2(12), Rep 0.00 .... Missing s.u. C74 -C73 -C78 -C77 1.555 1.555 1.555 1.555 PLAT_743 Alert C Torsion Calc -0.1(14), Rep 0.00 .... Missing s.u. C86 -C81 -C82 -C83 1.555 1.555 1.555 1.555 PLAT_743 Alert C Torsion Calc 0.1(15), Rep 0.00 .... Missing s.u. C81 -C82 -C83 -C84 1.555 1.555 1.555 1.555 PLAT_743 Alert C Torsion Calc 0.0(15), Rep 0.00 .... Missing s.u. C82 -C83 -C84 -C85 1.555 1.555 1.555 1.555 PLAT_743 Alert C Torsion Calc -0.1(13), Rep 0.00 .... Missing s.u. C83 -C84 -C85 -C86 1.555 1.555 1.555 1.555 PLAT_743 Alert C Torsion Calc 0.1(13), Rep 0.00 .... Missing s.u. C84 -C85 -C86 -C81 1.555 1.555 1.555 1.555 PLAT_743 Alert C Torsion Calc 0.0(13), Rep 0.00 .... Missing s.u. C82 -C81 -C86 -C85 1.555 1.555 1.555 1.555 General Notes
REFLT_03 From the CIF: _diffrn_reflns_theta_max 24.92 From the CIF: _reflns_number_total 2457 Count of symmetry unique reflns 3234 Completeness (_total/calc) 75.97% TEST3: Check Friedels for noncentro structure Estimate of Friedel pairs measured 0 Fraction of Friedel pairs measured 0.000 Are heavy atom types Z>Si present no 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.
1 Alert Level A = Potentially serious problem
1 Alert Level B = Potential problem
51 Alert Level C = Please check
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