1 Fe-HPAA_700C-N2 Version Dec 19 18:07:46 2019 Page 1 |----------------------------------------------| | Program DISAGL Version Win32 | | Crystal structure distance and angle program | | Distributed on Fri Apr 18 09:12:00 2014 | |----------------------------------------------| |---------------------------------------------------------------| | Allen C. Larson and Robert B. Von Dreele | | Manuel Lujan, Jr. Neutron Scattering Center, MS-H805 | | Los Alamos National Laboratory, Los Alamos, NM 87545 | | | | Copyright, 2000, The Regents of the University of California. | |---------------------------------------------------------------| The last history record is : HSTRY319 EXPGUI 1251 1251 (1 changes) -- 12/19/19 18:07:45 Space group B 21/c The lattice is centric B-centered monoclinic Laue symmetry 2/m Multiplicity of a general site is 8 The unique axis is b The symmetry of the point 0,0,0 contains 1bar The equivalent positions are: ( 1) X Y Z ( 2) -X 1/2+Y 1/2-Z GENLES was run on Dec 19 12:17:58 2019 Total cycles run5392 The Current Least-Squares controls are Maximum number of cycles is 20 Marquardt factor for matrix inversion = 1.00 Convergence for Sum(shift/esd)**2 less than 0.01 I/SigI cut-off is 1.00 The atom type radii are TYPE BOND ANGLE FE 1.47000 1.27000 P 1.48000 1.28000 O 1.09000 0.89000 Lattice constants are 13.29758 8.43698 8.99324 0.00000-0.24608 0.00000 Standard deviations 0.00507 0.00319 0.00318 0.00000 0.00021 0.00000 DMAX is 0.00000 DAGL is 0.00000 and IAGL is 0 The atoms read in are 1 Fe-HPAA_700C-N2 DISAGL Version Win32 Dec 19 18:07:46 2019 Page 2 Fe1 0.3901(5) 0.9451(9) 0.2411(11) 1 FE 1 1.000(0) Fe2 0.3718(6) 0.5602(9) 0.2526(12) 1 FE 2 1.000(0) P1 0.2677(7) 0.2622(12) 0.0425(11) 1 P 3 1.000(0) P2 0.4823(8) 0.2576(12) -0.0469(11) 1 P 4 1.000(0) O1 0.3705(12) 0.2854(15) -0.0167(24) 1 O 5 1.000(0) O2 0.5594(16) 0.2524(13) 0.1116(11) 1 O 6 1.000(0) O3 0.1785(14) 0.2519(13) -0.1040(13) 1 O 7 1.000(0) O4 0.2780(11) 0.1084(20) 0.1365(21) 1 O 8 1.000(0) O5 0.2539(9) 0.4055(21) 0.1416(16) 1 O 9 1.000(0) O6 0.4848(8) 0.1002(19) -0.1324(19) 1 O 10 1.000(0) O7 0.5057(8) 0.3980(19) -0.1428(18) 1 O 11 1.000(0) 1 Fe-HPAA_700C-N2 DISAGL Version Win32 Dec 19 18:07:46 2019 Page 3 Vector Length Optr Cell Neighbor atom coordinates Fe1_O2 2.100(7) 2 1 0 0 0.44057 0.75241 0.38837 Fe1_O3 2.111(7) 102 0 0-1 0.32150 0.75191 0.10397 Fe1_O4 2.078(7) 1 0 1 0 0.27795 1.10839 0.13647 Fe1_O6 2.160(7) -1 1 1 0 0.51515 0.89984 0.13236 Fe1_O7 2.101(7) -2 0 2 1 0.50574 1.10199 0.35722 Angle Degrees atom 1 loc atom 3 loc O2_Fe1_O3 78.21(32) 2 1 0 0 102 0 0-1 O2_Fe1_O4 151.8(10) 2 1 0 0 1 0 1 0 O2_Fe1_O6 89.2(9) 2 1 0 0 -1 1 1 0 O2_Fe1_O7 95.3(7) 2 1 0 0 -2 0 2 1 O3_Fe1_O4 95.1(9) 102 0 0-1 1 0 1 0 O3_Fe1_O6 82.5(7) 102 0 0-1 -1 1 1 0 O3_Fe1_O7 159.2(8) 102 0 0-1 -2 0 2 1 O4_Fe1_O6 117.3(8) 1 0 1 0 -1 1 1 0 O4_Fe1_O7 99.4(8) 1 0 1 0 -2 0 2 1 O6_Fe1_O7 77.6(4) -1 1 1 0 -2 0 2 1 Vector Length Optr Cell Neighbor atom coordinates Fe2_O2 2.099(7) 2 1 0 0 0.44057 0.75241 0.38837 Fe2_O3 2.100(7) 102 0 0-1 0.32150 0.75191 0.10397 Fe2_O5 2.095(15) 1 0 0 0 0.25393 0.40553 0.14155 Fe2_O5 2.138(7) -101 0 1 0 0.24607 0.59447 0.35844 Fe2_O6 2.096(8) -2 0 1 1 0.48485 0.39984 0.36764 Fe2_O7 2.131(7) -1 1 1 0 0.49426 0.60199 0.14278 Angle Degrees atom 1 loc atom 3 loc O2_Fe2_O3 78.48(32) 2 1 0 0 102 0 0-1 O2_Fe2_O5 157.9(10) 2 1 0 0 1 0 0 0 O2_Fe2_O5 85.0(9) 2 1 0 0 -101 0 1 0 O2_Fe2_O6 93.2(7) 2 1 0 0 -2 0 1 1 O2_Fe2_O7 82.5(7) 2 1 0 0 -1 1 1 0 O3_Fe2_O5 95.3(8) 102 0 0-1 1 0 0 0 O3_Fe2_O5 91.0(9) 102 0 0-1 -101 0 1 0 O3_Fe2_O6 152.7(8) 102 0 0-1 -2 0 1 1 O3_Fe2_O7 74.8(7) 102 0 0-1 -1 1 1 0 O5_Fe2_O5 73.8(5) 1 0 0 0 -101 0 1 0 O5_Fe2_O6 101.2(7) 1 0 0 0 -2 0 1 1 O5_Fe2_O7 116.7(8) 1 0 0 0 -1 1 1 0 O5_Fe2_O6 114.3(8) -101 0 1 0 -2 0 1 1 O5_Fe2_O7 162.7(7) -101 0 1 0 -1 1 1 0 O6_Fe2_O7 78.4(5) -2 0 1 1 -1 1 1 0 Vector Length Optr Cell Neighbor atom coordinates P1_O1 1.597(4) 1 0 0 0 0.37051 0.28540 -0.01669 P1_O3 1.542(4) 1 0 0 0 0.17850 0.25191 -0.10397 P1_O4 1.536(4) 1 0 0 0 0.27795 0.10840 0.13647 P1_O5 1.540(4) 1 0 0 0 0.25393 0.40553 0.14155 Angle Degrees atom 1 loc atom 3 loc O1_P1_O3 105.3(4) 1 0 0 0 1 0 0 0 O1_P1_O4 108.6(5) 1 0 0 0 1 0 0 0 O1_P1_O5 109.2(5) 1 0 0 0 1 0 0 0 O3_P1_O4 111.61(34) 1 0 0 0 1 0 0 0 O3_P1_O5 111.25(34) 1 0 0 0 1 0 0 0 O4_P1_O5 110.6(5) 1 0 0 0 1 0 0 0 1 Fe-HPAA_700C-N2 DISAGL Version Win32 Dec 19 18:07:46 2019 Page 4 Vector Length Optr Cell Neighbor atom coordinates P2_O1 1.592(4) 1 0 0 0 0.37051 0.28540 -0.01669 P2_O2 1.539(4) 1 0 0 0 0.55943 0.25241 0.11163 P2_O6 1.539(4) 1 0 0 0 0.48485 0.10016 -0.13236 P2_O7 1.541(4) 1 0 0 0 0.50574 0.39801 -0.14278 Angle Degrees atom 1 loc atom 3 loc O1_P2_O2 106.5(5) 1 0 0 0 1 0 0 0 O1_P2_O6 110.4(5) 1 0 0 0 1 0 0 0 O1_P2_O7 108.0(5) 1 0 0 0 1 0 0 0 O2_P2_O6 110.2(5) 1 0 0 0 1 0 0 0 O2_P2_O7 111.1(5) 1 0 0 0 1 0 0 0 O6_P2_O7 110.6(5) 1 0 0 0 1 0 0 0 Vector Length Optr Cell Neighbor atom coordinates O1_P1 1.597(4) 1 0 0 0 0.26767 0.26215 0.04247 O1_P2 1.592(4) 1 0 0 0 0.48226 0.25763 -0.04693 Angle Degrees atom 1 loc atom 3 loc P1_O1_P2 161.9(8) 1 0 0 0 1 0 0 0 Vector Length Optr Cell Neighbor atom coordinates O2_Fe1 2.100(7) 2 1-1 0 0.60986 0.44511 0.25893 O2_Fe2 2.099(7) 2 1-1 0 0.62815 0.06023 0.24738 O2_P2 1.539(4) 1 0 0 0 0.48226 0.25763 -0.04693 Angle Degrees atom 1 loc atom 3 loc Fe1_O2_Fe2 101.9(4) 2 1-1 0 2 1-1 0 Fe1_O2_P2 126.8(7) 2 1-1 0 1 0 0 0 Fe2_O2_P2 131.0(8) 2 1-1 0 1 0 0 0 Vector Length Optr Cell Neighbor atom coordinates O3_Fe1 2.111(7) 102 0-1-1 0.10986 0.44511 -0.24107 O3_Fe2 2.100(7) 102 0-1-1 0.12815 0.06023 -0.25262 O3_P1 1.542(4) 1 0 0 0 0.26767 0.26215 0.04247 Angle Degrees atom 1 loc atom 3 loc Fe1_O3_Fe2 101.5(4) 102 0-1-1 102 0-1-1 Fe1_O3_P1 125.9(7) 102 0-1-1 1 0 0 0 Fe2_O3_P1 130.1(8) 102 0-1-1 1 0 0 0 Vector Length Optr Cell Neighbor atom coordinates O4_Fe1 2.078(7) 1 0-1 0 0.39014 -0.05489 0.24107 O4_P1 1.536(4) 1 0 0 0 0.26767 0.26215 0.04247 Angle Degrees atom 1 loc atom 3 loc Fe1_O4_P1 140.0(10) 1 0-1 0 1 0 0 0 Vector Length Optr Cell Neighbor atom coordinates O5_Fe2 2.095(15) 1 0 0 0 0.37185 0.56023 0.25262 O5_Fe2 2.138(7) -101 0 1 0 0.12815 0.43977 0.24738 O5_P1 1.540(4) 1 0 0 0 0.26767 0.26215 0.04247 Angle Degrees atom 1 loc atom 3 loc Fe2_O5_Fe2 106.2(5) 1 0 0 0 -101 0 1 0 Fe2_O5_P1 125.7(9) 1 0 0 0 1 0 0 0 Fe2_O5_P1 125.5(8) -101 0 1 0 1 0 0 0 1 Fe-HPAA_700C-N2 DISAGL Version Win32 Dec 19 18:07:46 2019 Page 5 Vector Length Optr Cell Neighbor atom coordinates O6_Fe1 2.160(7) -1 1 1 0 0.60986 0.05489 -0.24107 O6_Fe2 2.096(8) -2 0 1 0 0.37185 -0.06023 -0.24738 O6_P2 1.539(4) 1 0 0 0 0.48226 0.25763 -0.04693 Angle Degrees atom 1 loc atom 3 loc Fe1_O6_Fe2 101.6(5) -1 1 1 0 -2 0 1 0 Fe1_O6_P2 119.5(6) -1 1 1 0 1 0 0 0 Fe2_O6_P2 134.6(8) -2 0 1 0 1 0 0 0 Vector Length Optr Cell Neighbor atom coordinates O7_Fe1 2.101(7) -2 0 2 0 0.39014 0.55489 -0.25893 O7_Fe2 2.131(7) -1 1 1 0 0.62815 0.43977 -0.25262 O7_P2 1.541(4) 1 0 0 0 0.48226 0.25763 -0.04693 Angle Degrees atom 1 loc atom 3 loc Fe1_O7_Fe2 102.4(5) -2 0 2 0 -1 1 1 0 Fe1_O7_P2 122.5(7) -2 0 2 0 1 0 0 0 Fe2_O7_P2 132.0(6) -1 1 1 0 1 0 0 0