Data Collection on and Refinement of Twinned, Non-merohedrally-twinned Methyl 2-Aminopyrazine-3-carboxylate:RLATT for Indexing, and TwinRotMat for De-twinning |
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| Authors: | Ng Seik Weng |
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| Institution: | Department of Chemistry, University of Malaya, 50603 Kuala Lumpur, Malaysia |
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| Abstract: | The procedure for collecting diffraction data at -173 ℃ on a twinned specimen of methyl 2-aminopyrazine-3-carboxylate by using the APEX-II software followed by de-twinning the non-merohedrally-twinned reflection data with PLATON is described. De-twinning significantly lowers the R index from 0.141 to 0.038 owing to 49% twinning. Crystal data: C_6H_7N_3O_2, monoclinic, P2_1/C (a = 6.3149(1), b = 16.5274(2), c = 6.4544(1) (A),β= 95.759(1)°, V= 670.24(2) (A)~3). |
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| Keywords: | twinning non-merohedral twinning |
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