[Cod-bugs] fix _atom_site_aniso_label in 2003481

Tue Jan 30 00:48:34 EET 2018

Hello,

I have noticed that a test reading of entry 2003481 fails, because
_atom_site_aniso_label does not match _atom_site_label.  According to
https://www.iucr.org/__data/iucr/cifdic_html/1/cif_core.dic/Iatom_site_aniso_label.html
the labels should match.  The enclosed patch should correct this.

Best,

Pavol

-- 
    Dr. Pavol Juhas
    Computational Science Initiative
    Brookhaven National Laboratory
    P.O. Box 5000
    Upton, NY  11973-5000
    tel: +1-631-344-3594
    fax: +1-631-344-2739
-------------- next part --------------
From c49f7de96b82c6b10bac85ba36027a7869db215b Mon Sep 17 00:00:00 2001
From: Pavol Juhas <pavol.juhas at gmail.com>
Date: Mon, 29 Jan 2018 16:19:21 -0500
Subject: Fix _atom_site_aniso_label in 2003481

Match `_atom_site_label`.
---
 cif/2/00/34/2003481.cif | 84 ++++++++++++++++++++++++-------------------------
 1 file changed, 42 insertions(+), 42 deletions(-)

diff --git a/cif/2/00/34/2003481.cif b/cif/2/00/34/2003481.cif
index b7b8f24..12b3b51 100644
--- a/cif/2/00/34/2003481.cif
+++ b/cif/2/00/34/2003481.cif
@@ -142,48 +142,48 @@ _atom_site_aniso_U_22
 _atom_site_aniso_U_23
 _atom_site_aniso_U_33
 I 0.0530(2) -0.0045(2) -0.0005(2) 0.0554(3) -0.0001(2) 0.0533(2)
-V1 0.0426(5) 0.0002(5) 0.0059(5) 0.0389(6) -0.0016(5) 0.0360(5)
-V2 0.0402(5) 0.0014(5) -0.0002(5) 0.0357(5) -0.0004(5) 0.0398(5)
-O1 0.044(2) 0.004(2) 0.010(2) 0.054(3) -0.002(2) 0.061(3)
-O2 0.058(3) -0.006(2) 0.011(2) 0.060(3) -0.008(2) 0.041(2)
-O3 0.060(3) 0.002(2) 0.001(2) 0.049(3) 0.010(2) 0.050(3)
-O4 0.054(3) 0.002(2) 0.000(2) 0.044(2) -0.007(2) 0.046(2)
-O5 0.037(2) 0.002(2) -0.000(2) 0.046(2) -0.006(2) 0.032(2)
-OW1 0.078(4) 0.018(3) 0.064(6) 0.053(4) 0.042(6) 0.40(1)
-OW2 0.31(1) -0.046(9) 0.04(1) 0.144(8) 0.005(8) 0.18(1)
-N1 0.034(2) -0.002(2) 0.000(2) 0.035(3) -0.004(2) 0.039(3)
-N2 0.042(3) 0.002(2) 0.002(2) 0.041(3) -0.000(2) 0.039(3)
-N11 0.040(3) 0.004(2) 0.005(2) 0.040(3) -0.003(2) 0.041(3)
-N21 0.042(3) -0.002(2) 0.005(2) 0.041(3) 0.001(2) 0.041(3)
-N31 0.046(3) -0.003(3) -0.001(2) 0.044(3) 0.004(3) 0.040(3)
-N41 0.048(3) 0.002(3) -0.001(2) 0.044(3) 0.002(3) 0.038(3)
-C1 0.041(3) 0.002(3) -0.005(3) 0.043(3) 0.001(3) 0.044(3)
-C2 0.043(3) -0.006(3) -0.002(3) 0.045(4) -0.007(3) 0.050(4)
-C3 0.042(3) -0.001(3) 0.002(3) 0.044(3) -0.004(3) 0.035(3)
-C4 0.042(3) 0.002(3) 0.006(3) 0.043(3) -0.005(3) 0.040(3)
-C5 0.040(3) -0.000(3) 0.002(3) 0.053(4) -0.004(3) 0.038(3)
-C6 0.061(4) 0.010(3) 0.003(3) 0.041(4) -0.001(3) 0.055(4)
-C7 0.038(3) -0.001(3) 0.009(3) 0.060(4) -0.002(3) 0.050(4)
-C11 0.034(3) 0.005(3) 0.007(3) 0.043(3) -0.000(3) 0.042(3)
-C12 0.049(4) 0.006(3) 0.003(3) 0.049(4) 0.004(3) 0.054(4)
-C13 0.069(4) 0.007(4) 0.010(4) 0.042(4) 0.005(4) 0.062(4)
-C14 0.061(4) 0.001(4) 0.010(4) 0.046(4) -0.006(4) 0.063(4)
-C15 0.046(3) 0.002(3) 0.006(3) 0.040(3) -0.005(3) 0.051(4)
-C21 0.038(3) -0.005(3) 0.010(3) 0.041(3) 0.002(3) 0.051(4)
-C22 0.048(3) -0.010(3) 0.012(3) 0.044(4) -0.003(3) 0.055(4)
-C23 0.057(4) -0.002(3) 0.018(4) 0.042(4) 0.005(4) 0.070(4)
-C24 0.058(4) -0.000(4) 0.008(4) 0.055(4) 0.016(4) 0.061(4)
-C25 0.052(4) -0.002(3) 0.006(3) 0.048(4) 0.006(3) 0.048(4)
-C31 0.044(3) -0.002(3) 0.003(3) 0.044(4) 0.008(3) 0.049(4)
-C32 0.044(4) -0.001(4) 0.007(4) 0.065(5) 0.000(4) 0.069(5)
-C33 0.048(4) -0.016(4) -0.005(4) 0.091(6) 0.007(5) 0.075(5)
-C34 0.058(4) -0.012(4) -0.008(4) 0.068(5) -0.002(4) 0.062(4)
-C35 0.050(4) -0.004(3) -0.006(3) 0.050(4) -0.002(3) 0.048(4)
-C41 0.050(4) 0.005(3) -0.005(3) 0.042(4) -0.001(3) 0.049(4)
-C42 0.123(7) 0.015(5) 0.007(5) 0.042(4) 0.005(4) 0.068(5)
-C43 0.160(9) 0.007(6) -0.002(6) 0.058(5) 0.025(4) 0.067(5)
-C44 0.118(7) 0.002(5) -0.005(5) 0.066(5) 0.015(4) 0.047(4)
-C45 0.066(4) -0.003(4) 0.003(3) 0.055(4) 0.003(4) 0.047(4)
+V(1) 0.0426(5) 0.0002(5) 0.0059(5) 0.0389(6) -0.0016(5) 0.0360(5)
+V(2) 0.0402(5) 0.0014(5) -0.0002(5) 0.0357(5) -0.0004(5) 0.0398(5)
+O(1) 0.044(2) 0.004(2) 0.010(2) 0.054(3) -0.002(2) 0.061(3)
+O(2) 0.058(3) -0.006(2) 0.011(2) 0.060(3) -0.008(2) 0.041(2)
+O(3) 0.060(3) 0.002(2) 0.001(2) 0.049(3) 0.010(2) 0.050(3)
+O(4) 0.054(3) 0.002(2) 0.000(2) 0.044(2) -0.007(2) 0.046(2)
+O(5) 0.037(2) 0.002(2) -0.000(2) 0.046(2) -0.006(2) 0.032(2)
+O(W1) 0.078(4) 0.018(3) 0.064(6) 0.053(4) 0.042(6) 0.40(1)
+O(W2) 0.31(1) -0.046(9) 0.04(1) 0.144(8) 0.005(8) 0.18(1)
+N(1) 0.034(2) -0.002(2) 0.000(2) 0.035(3) -0.004(2) 0.039(3)
+N(2) 0.042(3) 0.002(2) 0.002(2) 0.041(3) -0.000(2) 0.039(3)
+N(11) 0.040(3) 0.004(2) 0.005(2) 0.040(3) -0.003(2) 0.041(3)
+N(21) 0.042(3) -0.002(2) 0.005(2) 0.041(3) 0.001(2) 0.041(3)
+N(31) 0.046(3) -0.003(3) -0.001(2) 0.044(3) 0.004(3) 0.040(3)
+N(41) 0.048(3) 0.002(3) -0.001(2) 0.044(3) 0.002(3) 0.038(3)
+C(1) 0.041(3) 0.002(3) -0.005(3) 0.043(3) 0.001(3) 0.044(3)
+C(2) 0.043(3) -0.006(3) -0.002(3) 0.045(4) -0.007(3) 0.050(4)
+C(3) 0.042(3) -0.001(3) 0.002(3) 0.044(3) -0.004(3) 0.035(3)
+C(4) 0.042(3) 0.002(3) 0.006(3) 0.043(3) -0.005(3) 0.040(3)
+C(5) 0.040(3) -0.000(3) 0.002(3) 0.053(4) -0.004(3) 0.038(3)
+C(6) 0.061(4) 0.010(3) 0.003(3) 0.041(4) -0.001(3) 0.055(4)
+C(7) 0.038(3) -0.001(3) 0.009(3) 0.060(4) -0.002(3) 0.050(4)
+C(11) 0.034(3) 0.005(3) 0.007(3) 0.043(3) -0.000(3) 0.042(3)
+C(12) 0.049(4) 0.006(3) 0.003(3) 0.049(4) 0.004(3) 0.054(4)
+C(13) 0.069(4) 0.007(4) 0.010(4) 0.042(4) 0.005(4) 0.062(4)
+C(14) 0.061(4) 0.001(4) 0.010(4) 0.046(4) -0.006(4) 0.063(4)
+C(15) 0.046(3) 0.002(3) 0.006(3) 0.040(3) -0.005(3) 0.051(4)
+C(21) 0.038(3) -0.005(3) 0.010(3) 0.041(3) 0.002(3) 0.051(4)
+C(22) 0.048(3) -0.010(3) 0.012(3) 0.044(4) -0.003(3) 0.055(4)
+C(23) 0.057(4) -0.002(3) 0.018(4) 0.042(4) 0.005(4) 0.070(4)
+C(24) 0.058(4) -0.000(4) 0.008(4) 0.055(4) 0.016(4) 0.061(4)
+C(25) 0.052(4) -0.002(3) 0.006(3) 0.048(4) 0.006(3) 0.048(4)
+C(31) 0.044(3) -0.002(3) 0.003(3) 0.044(4) 0.008(3) 0.049(4)
+C(32) 0.044(4) -0.001(4) 0.007(4) 0.065(5) 0.000(4) 0.069(5)
+C(33) 0.048(4) -0.016(4) -0.005(4) 0.091(6) 0.007(5) 0.075(5)
+C(34) 0.058(4) -0.012(4) -0.008(4) 0.068(5) -0.002(4) 0.062(4)
+C(35) 0.050(4) -0.004(3) -0.006(3) 0.050(4) -0.002(3) 0.048(4)
+C(41) 0.050(4) 0.005(3) -0.005(3) 0.042(4) -0.001(3) 0.049(4)
+C(42) 0.123(7) 0.015(5) 0.007(5) 0.042(4) 0.005(4) 0.068(5)
+C(43) 0.160(9) 0.007(6) -0.002(6) 0.058(5) 0.025(4) 0.067(5)
+C(44) 0.118(7) 0.002(5) -0.005(5) 0.066(5) 0.015(4) 0.047(4)
+C(45) 0.066(4) -0.003(4) 0.003(3) 0.055(4) 0.003(4) 0.047(4)
 loop_
 _atom_site_label
 _atom_site_fract_x
-- 
2.16.0

