B-IncStrDB

Influence of Magnetic Anisotropy on the Ground State of [CH₃NH₃]Fe(HCOO)₃: Insights into the Improper Modulated Magnetic Structure

Authors:

Canadillas-Delgado, Laura; Mazzuca, Lidia; Ling, Sanliang; Cliffe, Matthew J.; Fabelo, Oscar

Journal:

Inorganic Chemistry 64 7348-7363 (2025)

DOI:

https://doi.org/10.1021/acs.inorgchem.4c05404

B-IncStrDB ID: 4ZvEBIyCMDd Entry date: 2024-12-03 Last revision: 2025-05-28

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I_150K

Chemical data

Structural Formula Sum: C4 H9 Fe1 N1 O6 [ Help ]

Formula weight: 223 Da [ Help ]

Absolute configuration: . [ Help ]

Crystallographic data and experimental details

Crystal system: orthorhombic [ Help ]

Superspace group name: Pnma(00γ)0s0 [ Help ]

Symmetry operations of the superspace group: (Show/hide table) [ Help ]

Operation code	Operation in algebraic form
1	x1,x2,x3,x4
2	-x1+1/2,-x2,x3+1/2,x4+1/2
3	-x1,x2+1/2,-x3,-x4+1/2
4	x1+1/2,-x2+1/2,-x3+1/2,-x4
5	-x1,-x2,-x3,-x4
6	x1+1/2,x2,-x3+1/2,-x4+1/2
7	x1,-x2+1/2,x3,x4+1/2
8	-x1+1/2,x2+1/2,x3+1/2,x4

a: 8.4096(7) Å [ Help ]

b: 11.8115(12) Å [ Help ]

c: 8.1449(8) Å [ Help ]

α: 90 ° [ Help ]

β: 90 ° [ Help ]

γ: 90 ° [ Help ]

Volume: 809.03(13) Å³ [ Help ]

Modulation dimension: 1 [ Help ]

Measured independent wave vectors: (Show/hide table) [ Help ]

Wave vector id	q_x	q_y	q_z
1	0.000000	0.000000	0.166000

Z: 4 [ Help ]

Cell determination reflection Nb.: 1087 [ Help ]

θ(min) for cell determination: 3.25 ° [ Help ]

θ(max) for cell determination: 62.08 ° [ Help ]

Cell measurement temperature: 150 K [ Help ]

μ: 0.215 mm^-1 [ Help ]

Absorption correction type: numerical [ Help ]

Absorption correction remarks: absorption corretion done through d19face, d19abs and d19abscan programs from ILL [ Help ]

Minimum transmission factor: 0.7443 [ Help ]

Maximum transmission factor: 0.8560 [ Help ]

Refinement details

Total nb. of reflections: 1334 [ Help ]

Nb. of observed reflections: 908 [ Help ]

Intense reflections threshold: I>3σ(I) [ Help ]

Refinement based on: F [ Help ]

R(obs): 0.0852 [ Help ]

wR(obs): 0.1196 [ Help ]

R(all): 0.1068 [ Help ]

wR(all): 0.1314 [ Help ]

S(all): 1.51 [ Help ]

S(obs): 1.76 [ Help ]

Nb. of reflections: 1334 [ Help ]

Nb. of parameters: 277 [ Help ]

Number of restraints: 0 [ Help ]

Number of constraints: 0 [ Help ]

Weighting scheme: sigma [ Help ]

Weighting scheme remarks: w=1/(σ²(F)+0.0049000001F²) [ Help ]

Refinement of hydrogen atoms: refall [ Help ]

Δ/σ(max): 0.0031 [ Help ]

Δ/σ(mean): 0.0005 [ Help ]

Δρ(max): 0.86 e_Å^-3 [ Help ]

Δρ(min): -0.90 e_Å^-3 [ Help ]

Extinction method: none [ Help ]

Structural Information

Average Structure: (Show/hide table) [ Help ]

Atom site label	Atom symbol	x	y	z	ADP type	Uiso/equiv	Symmetry multiplicity	Occupancy	Coords from (d)iffraction or (c)alculated	Coords restraints or constraints	Disordered cluster	Disordered group
Fe1	Fe	0	0.5	0.5	Uani	0.0306(9)	4	1	d	.	.	.
N1	N	0.4134(3)	0.25	0.5305(7)	Uani	0.0417(14)	4	1	d	.	.	.
C2	C	0.0140(3)	0.75	0.4427(7)	Uani	0.0348(14)	4	1	d	.	.	.
C1	C	0.2197(2)	0.5312(2)	0.7809(4)	Uani	0.0339(10)	8	1	d	.	.	.
C3	C	0.5813(4)	0.25	0.4776(10)	Uani	0.052(2)	4	1	d	.	.	.
O1	O	0.0985(3)	0.5716(3)	0.7139(5)	Uani	0.0371(11)	8	1	d	.	.	.
O2	O	0.2722(3)	0.5619(2)	0.9186(5)	Uani	0.0369(11)	8	1	d	.	.	.
O3	O	0.0313(3)	0.6564(3)	0.3724(5)	Uani	0.0363(10)	8	1	d	.	.	.
H1n	H	0.4095(8)	0.25	0.654(2)	Uani	0.068(5)	4	1	d	.	.	.
H1c	H	0.5845(10)	0.25	0.346(2)	Uani	0.087(7)	4	1	d	.	.	.
H2n	H	0.3552(6)	0.3202(5)	0.4884(9)	Uani	0.048(2)	8	1	d	.	.	.
H2	H	-0.0184(12)	0.75	0.573(2)	Uani	0.066(4)	4	1	d	.	.	.
H1	H	0.2853(7)	0.4679(7)	0.7132(11)	Uani	0.073(3)	8	1	d	.	.	.
H2c	H	0.6381(7)	0.1763(8)	0.5166(14)	Uani	0.086(4)	8	1	d	.	.	.

ADP components: (Show/hide table) [ Help ]

Atom site label	Atom site symbol	U11	U22	U33	U12	U13	U23
Fe1	Fe	0.0301(12)	0.0271(16)	0.0346(19)	0.0017(6)	0.0005(7)	-0.0010(12)
N1	N	0.0344(17)	0.041(2)	0.050(3)	0	-0.0051(11)	0
C2	C	0.0375(17)	0.032(3)	0.035(3)	0	0.0032(12)	0
C1	C	0.0308(12)	0.0364(17)	0.035(2)	0.0051(9)	-0.0031(9)	-0.0011(13)
C3	C	0.033(2)	0.051(3)	0.072(6)	0	-0.0021(18)	0
O1	O	0.0321(14)	0.0392(18)	0.040(3)	0.0046(9)	-0.0060(9)	-0.0026(15)
O2	O	0.0278(13)	0.0393(17)	0.044(2)	0.0056(9)	-0.0036(9)	-0.0009(15)
O3	O	0.0398(14)	0.0279(16)	0.041(2)	-0.0005(9)	0.0032(10)	-0.0013(15)
H1n	H	0.049(5)	0.085(8)	0.069(13)	0	-0.002(3)	0
H1c	H	0.049(5)	0.125(11)	0.087(16)	0	-0.001(4)	0
H2n	H	0.049(3)	0.041(4)	0.055(5)	0.008(2)	-0.0016(19)	0.002(3)
H2	H	0.104(6)	0.035(5)	0.057(10)	0	0.025(5)	0
H1	H	0.074(4)	0.080(5)	0.065(7)	0.039(3)	-0.024(3)	-0.035(4)
H2c	H	0.054(3)	0.088(6)	0.115(10)	0.026(3)	0.007(3)	0.011(5)

Fourier Wave Vectors (explicit: q_x,q_y,q_z or coefficients: q_1,q_2,...): (Show/hide table) [ Help ]

Wave vector code	q_1
1	1

Definition of the displacive (translational) Fourier series: (Show/hide table) [ Help ]

Modulation code	Atom site label	Displacement axis	Wave vector code
Fe1x1	Fe1	x	1
Fe1y1	Fe1	y	1
Fe1z1	Fe1	z	1
N1x1	N1	x	1
N1y1	N1	y	1
N1z1	N1	z	1
C2x1	C2	x	1
C2y1	C2	y	1
C2z1	C2	z	1
C1x1	C1	x	1
C1y1	C1	y	1
C1z1	C1	z	1
C3x1	C3	x	1
C3y1	C3	y	1
C3z1	C3	z	1
O1x1	O1	x	1
O1y1	O1	y	1
O1z1	O1	z	1
O2x1	O2	x	1
O2y1	O2	y	1
O2z1	O2	z	1
O3x1	O3	x	1
O3y1	O3	y	1
O3z1	O3	z	1
H1nx1	H1n	x	1
H1ny1	H1n	y	1
H1nz1	H1n	z	1
H1cx1	H1c	x	1
H1cy1	H1c	y	1
H1cz1	H1c	z	1
H2nx1	H2n	x	1
H2ny1	H2n	y	1
H2nz1	H2n	z	1
H2x1	H2	x	1
H2y1	H2	y	1
H2z1	H2	z	1
H1x1	H1	x	1
H1y1	H1	y	1
H1z1	H1	z	1
H2cx1	H2c	x	1
H2cy1	H2c	y	1
H2cz1	H2c	z	1

Displacive (translational) Fourier coefficients: (Show/hide table) [ Help ]

Modulation code	Cosine coefficient	Sine coefficient
Fe1x1	0	-0.0038(2)
Fe1y1	0	-0.0206(3)
Fe1z1	0	-0.0009(5)
N1x1	0	0
N1y1	0.0066(4)	-0.0188(4)
N1z1	0	0
C2x1	0	0
C2y1	-0.0013(4)	-0.0201(4)
C2z1	0	0
C1x1	-0.0015(3)	-0.0027(2)
C1y1	0.0016(2)	-0.0198(3)
C1z1	0.0024(5)	0.0007(5)
C3x1	0	0
C3y1	0.0011(5)	-0.0183(6)
C3z1	0	0
O1x1	0.0025(3)	-0.0036(3)
O1y1	0.0041(3)	-0.0201(3)
O1z1	-0.0008(5)	-0.0010(5)
O2x1	-0.0006(3)	-0.0027(3)
O2y1	0.0015(3)	-0.0196(3)
O2z1	0.0035(5)	0.0008(5)
O3x1	-0.0039(3)	-0.0024(3)
O3y1	-0.0025(3)	-0.0199(3)
O3z1	0.0010(5)	0.0006(5)
H1nx1	0	0
H1ny1	0.0148(11)	-0.0180(12)
H1nz1	0	0
H1cx1	0	0
H1cy1	-0.0092(13)	-0.0187(14)
H1cz1	0	0
H2nx1	0.0012(6)	0.0000(7)
H2ny1	0.0043(6)	-0.0192(6)
H2nz1	-0.0048(10)	-0.0001(10)
H2x1	0	0
H2y1	0.0031(9)	-0.0192(9)
H2z1	0	0
H1x1	-0.0034(7)	-0.0027(7)
H1y1	-0.0023(6)	-0.0194(8)
H1z1	0.0014(12)	0.0006(12)
H2cx1	-0.0003(8)	0.0011(8)
H2cy1	0.0077(8)	-0.0181(9)
H2cz1	0.0080(14)	0.0027(15)

Definition of the ADP Fourier series: (Show/hide table) [ Help ]

Modulation code	Atom site label	Tensor element	Wave vector code
Fe1U111	Fe1	U11	1
Fe1U221	Fe1	U22	1
Fe1U331	Fe1	U33	1
Fe1U121	Fe1	U12	1
Fe1U131	Fe1	U13	1
Fe1U231	Fe1	U23	1
N1U111	N1	U11	1
N1U221	N1	U22	1
N1U331	N1	U33	1
N1U121	N1	U12	1
N1U131	N1	U13	1
N1U231	N1	U23	1
C2U111	C2	U11	1
C2U221	C2	U22	1
C2U331	C2	U33	1
C2U121	C2	U12	1
C2U131	C2	U13	1
C2U231	C2	U23	1
C1U111	C1	U11	1
C1U221	C1	U22	1
C1U331	C1	U33	1
C1U121	C1	U12	1
C1U131	C1	U13	1
C1U231	C1	U23	1
C3U111	C3	U11	1
C3U221	C3	U22	1
C3U331	C3	U33	1
C3U121	C3	U12	1
C3U131	C3	U13	1
C3U231	C3	U23	1
O1U111	O1	U11	1
O1U221	O1	U22	1
O1U331	O1	U33	1
O1U121	O1	U12	1
O1U131	O1	U13	1
O1U231	O1	U23	1
O2U111	O2	U11	1
O2U221	O2	U22	1
O2U331	O2	U33	1
O2U121	O2	U12	1
O2U131	O2	U13	1
O2U231	O2	U23	1
O3U111	O3	U11	1
O3U221	O3	U22	1
O3U331	O3	U33	1
O3U121	O3	U12	1
O3U131	O3	U13	1
O3U231	O3	U23	1
H1nU111	H1n	U11	1
H1nU221	H1n	U22	1
H1nU331	H1n	U33	1
H1nU121	H1n	U12	1
H1nU131	H1n	U13	1
H1nU231	H1n	U23	1
H1cU111	H1c	U11	1
H1cU221	H1c	U22	1
H1cU331	H1c	U33	1
H1cU121	H1c	U12	1
H1cU131	H1c	U13	1
H1cU231	H1c	U23	1
H2nU111	H2n	U11	1
H2nU221	H2n	U22	1
H2nU331	H2n	U33	1
H2nU121	H2n	U12	1
H2nU131	H2n	U13	1
H2nU231	H2n	U23	1
H2U111	H2	U11	1
H2U221	H2	U22	1
H2U331	H2	U33	1
H2U121	H2	U12	1
H2U131	H2	U13	1
H2U231	H2	U23	1
H1U111	H1	U11	1
H1U221	H1	U22	1
H1U331	H1	U33	1
H1U121	H1	U12	1
H1U131	H1	U13	1
H1U231	H1	U23	1
H2cU111	H2c	U11	1
H2cU221	H2c	U22	1
H2cU331	H2c	U33	1
H2cU121	H2c	U12	1
H2cU131	H2c	U13	1
H2cU231	H2c	U23	1

ADP Fourier coefficients: (Show/hide table) [ Help ]

Modulation code	Cosine coefficient	Sine coefficient
Fe1U111	0.0016(11)	0
Fe1U221	0.0009(17)	0
Fe1U331	-0.002(2)	0
Fe1U121	-0.0028(9)	0
Fe1U131	-0.0013(10)	0
Fe1U231	-0.0012(15)	0
N1U111	0	0
N1U221	0	0
N1U331	0	0
N1U121	-0.0022(15)	-0.0006(15)
N1U131	0	0
N1U231	-0.007(2)	-0.002(2)
C2U111	0	0
C2U221	0	0
C2U331	0	0
C2U121	-0.0011(15)	0.0008(15)
C2U131	0	0
C2U231	-0.005(3)	0.000(3)
C1U111	0.0009(12)	0.0025(12)
C1U221	-0.0033(19)	-0.001(2)
C1U331	0.000(2)	-0.005(2)
C1U121	0.0012(11)	-0.0014(11)
C1U131	0.0017(10)	0.0011(11)
C1U231	-0.0009(17)	0.0035(16)
C3U111	0	0
C3U221	0	0
C3U331	0	0
C3U121	-0.007(2)	0.002(2)
C3U131	0	0
C3U231	-0.004(4)	0.001(4)
O1U111	0.0003(15)	-0.0016(14)
O1U221	0.000(2)	0.001(2)
O1U331	-0.004(3)	0.006(3)
O1U121	-0.0013(12)	0.0012(13)
O1U131	-0.0007(11)	0.0030(12)
O1U231	-0.0012(19)	0.0020(19)
O2U111	0.0007(12)	0.0007(13)
O2U221	0.000(2)	0.001(2)
O2U331	0.001(3)	0.000(3)
O2U121	-0.0011(12)	-0.0023(12)
O2U131	0.0008(11)	0.0001(12)
O2U231	-0.0015(19)	0.001(2)
O3U111	0.0013(15)	-0.0024(16)
O3U221	0.004(2)	-0.002(2)
O3U331	-0.006(2)	0.005(3)
O3U121	-0.0023(12)	0.0006(12)
O3U131	-0.0019(12)	-0.0022(12)
O3U231	-0.0004(19)	0.000(2)
H1nU111	0	0
H1nU221	0	0
H1nU331	0	0
H1nU121	0.003(4)	0.004(4)
H1nU131	0	0
H1nU231	0.016(9)	0.019(9)
H1cU111	0	0
H1cU221	0	0
H1cU331	0	0
H1cU121	-0.015(5)	-0.005(5)
H1cU131	0	0
H1cU231	-0.025(10)	-0.004(11)
H2nU111	-0.004(3)	0.002(3)
H2nU221	0.009(4)	0.000(4)
H2nU331	-0.004(5)	0.004(5)
H2nU121	0.001(3)	0.003(3)
H2nU131	0.003(2)	0.001(2)
H2nU231	0.003(4)	-0.009(4)
H2U111	0	0
H2U221	0	0
H2U331	0	0
H2U121	-0.002(4)	0.003(4)
H2U131	0	0
H2U231	-0.006(6)	-0.011(7)
H1U111	0.000(4)	-0.010(4)
H1U221	-0.001(6)	0.015(6)
H1U331	0.001(7)	0.021(7)
H1U121	0.005(4)	0.003(4)
H1U131	0.008(3)	-0.006(3)
H1U231	0.001(5)	0.000(5)
H2cU111	-0.007(4)	-0.005(4)
H2cU221	0.002(6)	0.003(7)
H2cU331	-0.019(10)	0.007(10)
H2cU121	-0.008(4)	-0.003(4)
H2cU131	-0.003(4)	-0.006(4)
H2cU231	0.004(6)	0.000(6)

I_120K

Chemical data

Structural Formula Sum: C4 H9 Fe1 N1 O6 [ Help ]

Formula weight: 223 Da [ Help ]

Absolute configuration: . [ Help ]

Crystallographic data and experimental details

Crystal system: orthorhombic [ Help ]

Superspace group name: Pnma(00γ)0s0 [ Help ]

Symmetry operations of the superspace group: (Show/hide table) [ Help ]

Operation code	Operation in algebraic form
1	x1,x2,x3,x4
2	-x1+1/2,-x2,x3+1/2,x4+1/2
3	-x1,x2+1/2,-x3,-x4+1/2
4	x1+1/2,-x2+1/2,-x3+1/2,-x4
5	-x1,-x2,-x3,-x4
6	x1+1/2,x2,-x3+1/2,-x4+1/2
7	x1,-x2+1/2,x3,x4+1/2
8	-x1+1/2,x2+1/2,x3+1/2,x4

a: 8.3861(4) Å [ Help ]

b: 11.8084(7) Å [ Help ]

c: 8.1504(4) Å [ Help ]

α: 90 ° [ Help ]

β: 90 ° [ Help ]

γ: 90 ° [ Help ]

Volume: 807.10(7) Å³ [ Help ]

Modulation dimension: 1 [ Help ]

Measured independent wave vectors: (Show/hide table) [ Help ]

Wave vector id	q_x	q_y	q_z
1	0.000000	0.000000	0.166300

Z: 4 [ Help ]

Cell determination reflection Nb.: 295 [ Help ]

θ(min) for cell determination: 3.43 ° [ Help ]

θ(max) for cell determination: 62.24 ° [ Help ]

Cell measurement temperature: 120 K [ Help ]

μ: 0.215 mm^-1 [ Help ]

Absorption correction type: numerical [ Help ]

Absorption correction remarks: absorption corretion done through d19face, d19abs and d19abscan programs from ILL [ Help ]

Minimum transmission factor: 0.7443 [ Help ]

Maximum transmission factor: 0.8560 [ Help ]

Refinement details

Total nb. of reflections: 3407 [ Help ]

Nb. of observed reflections: 1955 [ Help ]

Intense reflections threshold: I>3σ(I) [ Help ]

Refinement based on: F [ Help ]

R(obs): 0.0768 [ Help ]

wR(obs): 0.1148 [ Help ]

R(all): 0.1076 [ Help ]

wR(all): 0.1599 [ Help ]

S(all): 1.09 [ Help ]

S(obs): 1.03 [ Help ]

Nb. of reflections: 3407 [ Help ]

Nb. of parameters: 277 [ Help ]

Number of restraints: 0 [ Help ]

Number of constraints: 0 [ Help ]

Weighting scheme: sigma [ Help ]

Weighting scheme remarks: w=1/(σ²(F)+0.0120999999F²) [ Help ]

Refinement of hydrogen atoms: refall [ Help ]

Δ/σ(max): 0.0030 [ Help ]

Δ/σ(mean): 0.0006 [ Help ]

Δρ(max): 1.38 e_Å^-3 [ Help ]

Δρ(min): -1.06 e_Å^-3 [ Help ]

Extinction method: none [ Help ]

Structural Information

Average Structure: (Show/hide table) [ Help ]

Atom site label	Atom symbol	x	y	z	ADP type	Uiso/equiv	Symmetry multiplicity	Occupancy	Coords from (d)iffraction or (c)alculated	Coords restraints or constraints	Disordered cluster	Disordered group
Fe1	Fe	0	0.5	0.5	Uani	0.0266(5)	4	1	d	.	.	.
N1	N	0.41381(18)	0.25	0.5306(2)	Uani	0.0330(6)	4	1	d	.	.	.
C2	C	0.0139(2)	0.75	0.4426(3)	Uani	0.0296(7)	4	1	d	.	.	.
C1	C	0.21976(16)	0.53143(13)	0.78039(17)	Uani	0.0292(5)	8	1	d	.	.	.
C3	C	0.5818(3)	0.25	0.4767(3)	Uani	0.0395(9)	4	1	d	.	.	.
O1	O	0.09840(19)	0.57151(14)	0.7142(2)	Uani	0.0313(6)	8	1	d	.	.	.
O2	O	0.27146(18)	0.56166(13)	0.91874(19)	Uani	0.0302(6)	8	1	d	.	.	.
O3	O	0.03037(19)	0.65629(14)	0.37213(18)	Uani	0.0308(5)	8	1	d	.	.	.
H1n	H	0.4113(6)	0.25	0.6559(7)	Uani	0.0557(18)	4	1	d	.	.	.
H1c	H	0.5841(7)	0.25	0.3442(8)	Uani	0.071(2)	4	1	d	.	.	.
H2n	H	0.3542(4)	0.3202(3)	0.4876(4)	Uani	0.0449(11)	8	1	d	.	.	.
H2	H	-0.0167(8)	0.75	0.5736(6)	Uani	0.0556(18)	4	1	d	.	.	.
H1	H	0.2857(4)	0.4674(4)	0.7156(5)	Uani	0.0609(14)	8	1	d	.	.	.
H2c	H	0.6393(5)	0.1764(4)	0.5207(6)	Uani	0.0746(17)	8	1	d	.	.	.

ADP components: (Show/hide table) [ Help ]

Atom site label	Atom site symbol	U11	U22	U33	U12	U13	U23
Fe1	Fe	0.0282(8)	0.0251(10)	0.0263(8)	0.0011(4)	-0.0001(5)	-0.0007(5)
N1	N	0.0334(9)	0.0329(11)	0.0326(11)	0	-0.0026(6)	0
C2	C	0.0332(11)	0.0262(14)	0.0294(12)	0	0.0020(7)	0
C1	C	0.0276(9)	0.0294(10)	0.0305(9)	0.0029(6)	-0.0028(5)	0.0007(6)
C3	C	0.0334(13)	0.0457(17)	0.0393(15)	0	-0.0020(8)	0
O1	O	0.0298(9)	0.0341(11)	0.0299(10)	0.0036(6)	-0.0025(5)	-0.0022(6)
O2	O	0.0279(9)	0.0335(10)	0.0291(9)	0.0037(6)	-0.0030(6)	-0.0015(6)
O3	O	0.0381(9)	0.0248(10)	0.0293(9)	0.0011(6)	0.0020(6)	-0.0011(6)
H1n	H	0.054(3)	0.069(3)	0.044(3)	0	-0.0024(18)	0
H1c	H	0.060(3)	0.102(5)	0.051(3)	0	0.002(2)	0
H2n	H	0.0452(18)	0.038(2)	0.0512(16)	0.0095(14)	-0.0060(13)	-0.0004(14)
H2	H	0.086(4)	0.040(3)	0.041(2)	0	0.021(2)	0
H1	H	0.050(2)	0.073(3)	0.060(2)	0.0262(18)	-0.0200(16)	-0.028(2)
H2c	H	0.052(2)	0.075(3)	0.097(3)	0.020(2)	0.003(2)	0.015(3)

Fourier Wave Vectors (explicit: q_x,q_y,q_z or coefficients: q_1,q_2,...): (Show/hide table) [ Help ]

Wave vector code	q_1
1	1

Definition of the displacive (translational) Fourier series: (Show/hide table) [ Help ]

Modulation code	Atom site label	Displacement axis	Wave vector code
Fe1x1	Fe1	x	1
Fe1y1	Fe1	y	1
Fe1z1	Fe1	z	1
N1x1	N1	x	1
N1y1	N1	y	1
N1z1	N1	z	1
C2x1	C2	x	1
C2y1	C2	y	1
C2z1	C2	z	1
C1x1	C1	x	1
C1y1	C1	y	1
C1z1	C1	z	1
C3x1	C3	x	1
C3y1	C3	y	1
C3z1	C3	z	1
O1x1	O1	x	1
O1y1	O1	y	1
O1z1	O1	z	1
O2x1	O2	x	1
O2y1	O2	y	1
O2z1	O2	z	1
O3x1	O3	x	1
O3y1	O3	y	1
O3z1	O3	z	1
H1nx1	H1n	x	1
H1ny1	H1n	y	1
H1nz1	H1n	z	1
H1cx1	H1c	x	1
H1cy1	H1c	y	1
H1cz1	H1c	z	1
H2nx1	H2n	x	1
H2ny1	H2n	y	1
H2nz1	H2n	z	1
H2x1	H2	x	1
H2y1	H2	y	1
H2z1	H2	z	1
H1x1	H1	x	1
H1y1	H1	y	1
H1z1	H1	z	1
H2cx1	H2c	x	1
H2cy1	H2c	y	1
H2cz1	H2c	z	1

Displacive (translational) Fourier coefficients: (Show/hide table) [ Help ]

Modulation code	Cosine coefficient	Sine coefficient
Fe1x1	0	-0.00524(15)
Fe1y1	0	-0.03043(17)
Fe1z1	0	-0.00091(16)
N1x1	0	0
N1y1	0.01004(18)	-0.02765(19)
N1z1	0	0
C2x1	0	0
C2y1	-0.0021(2)	-0.0300(2)
C2z1	0	0
C1x1	-0.00101(15)	-0.00488(17)
C1y1	0.00231(13)	-0.02959(16)
C1z1	0.00348(17)	-0.00091(17)
C3x1	0	0
C3y1	0.0028(3)	-0.0276(3)
C3z1	0	0
O1x1	0.00411(18)	-0.00476(19)
O1y1	0.00605(17)	-0.02967(19)
O1z1	0.0005(2)	-0.0008(2)
O2x1	-0.00124(18)	-0.00468(18)
O2y1	0.00243(16)	-0.02970(19)
O2z1	0.00551(19)	0.00065(19)
O3x1	-0.0064(2)	-0.0044(2)
O3y1	-0.00409(17)	-0.03115(17)
O3z1	0.0009(2)	0.0001(2)
H1nx1	0	0
H1ny1	0.0247(5)	-0.0252(6)
H1nz1	0	0
H1cx1	0	0
H1cy1	-0.0109(6)	-0.0269(7)
H1cz1	0	0
H2nx1	0.0008(4)	-0.0003(4)
H2ny1	0.0072(3)	-0.0285(4)
H2nz1	-0.0093(4)	-0.0001(5)
H2x1	0	0
H2y1	0.0037(5)	-0.0291(5)
H2z1	0	0
H1x1	-0.0049(4)	-0.0037(4)
H1y1	-0.0024(3)	-0.0288(4)
H1z1	0.0036(4)	-0.0014(4)
H2cx1	0.0001(5)	0.0020(5)
H2cy1	0.0085(4)	-0.0259(5)
H2cz1	0.0128(7)	0.0021(7)

Definition of the ADP Fourier series: (Show/hide table) [ Help ]

Modulation code	Atom site label	Tensor element	Wave vector code
Fe1U111	Fe1	U11	1
Fe1U221	Fe1	U22	1
Fe1U331	Fe1	U33	1
Fe1U121	Fe1	U12	1
Fe1U131	Fe1	U13	1
Fe1U231	Fe1	U23	1
N1U111	N1	U11	1
N1U221	N1	U22	1
N1U331	N1	U33	1
N1U121	N1	U12	1
N1U131	N1	U13	1
N1U231	N1	U23	1
C2U111	C2	U11	1
C2U221	C2	U22	1
C2U331	C2	U33	1
C2U121	C2	U12	1
C2U131	C2	U13	1
C2U231	C2	U23	1
C1U111	C1	U11	1
C1U221	C1	U22	1
C1U331	C1	U33	1
C1U121	C1	U12	1
C1U131	C1	U13	1
C1U231	C1	U23	1
C3U111	C3	U11	1
C3U221	C3	U22	1
C3U331	C3	U33	1
C3U121	C3	U12	1
C3U131	C3	U13	1
C3U231	C3	U23	1
O1U111	O1	U11	1
O1U221	O1	U22	1
O1U331	O1	U33	1
O1U121	O1	U12	1
O1U131	O1	U13	1
O1U231	O1	U23	1
O2U111	O2	U11	1
O2U221	O2	U22	1
O2U331	O2	U33	1
O2U121	O2	U12	1
O2U131	O2	U13	1
O2U231	O2	U23	1
O3U111	O3	U11	1
O3U221	O3	U22	1
O3U331	O3	U33	1
O3U121	O3	U12	1
O3U131	O3	U13	1
O3U231	O3	U23	1
H1nU111	H1n	U11	1
H1nU221	H1n	U22	1
H1nU331	H1n	U33	1
H1nU121	H1n	U12	1
H1nU131	H1n	U13	1
H1nU231	H1n	U23	1
H1cU111	H1c	U11	1
H1cU221	H1c	U22	1
H1cU331	H1c	U33	1
H1cU121	H1c	U12	1
H1cU131	H1c	U13	1
H1cU231	H1c	U23	1
H2nU111	H2n	U11	1
H2nU221	H2n	U22	1
H2nU331	H2n	U33	1
H2nU121	H2n	U12	1
H2nU131	H2n	U13	1
H2nU231	H2n	U23	1
H2U111	H2	U11	1
H2U221	H2	U22	1
H2U331	H2	U33	1
H2U121	H2	U12	1
H2U131	H2	U13	1
H2U231	H2	U23	1
H1U111	H1	U11	1
H1U221	H1	U22	1
H1U331	H1	U33	1
H1U121	H1	U12	1
H1U131	H1	U13	1
H1U231	H1	U23	1
H2cU111	H2c	U11	1
H2cU221	H2c	U22	1
H2cU331	H2c	U33	1
H2cU121	H2c	U12	1
H2cU131	H2c	U13	1
H2cU231	H2c	U23	1

ADP Fourier coefficients: (Show/hide table) [ Help ]

Modulation code	Cosine coefficient	Sine coefficient
Fe1U111	0.0000(6)	0
Fe1U221	0.0026(9)	0
Fe1U331	-0.0011(6)	0
Fe1U121	-0.0014(6)	0
Fe1U131	-0.0007(5)	0
Fe1U231	-0.0010(7)	0
N1U111	0	0
N1U221	0	0
N1U331	0	0
N1U121	0.0003(8)	0.0007(9)
N1U131	0	0
N1U231	-0.0026(8)	-0.0002(9)
C2U111	0	0
C2U221	0	0
C2U331	0	0
C2U121	0.0010(9)	0.0005(9)
C2U131	0	0
C2U231	-0.0015(10)	-0.0013(11)
C1U111	0.0002(6)	-0.0006(6)
C1U221	-0.0005(10)	-0.0006(10)
C1U331	0.0012(7)	0.0004(7)
C1U121	0.0007(6)	0.0006(7)
C1U131	0.0001(6)	0.0008(6)
C1U231	-0.0028(7)	0.0006(7)
C3U111	0	0
C3U221	0	0
C3U331	0	0
C3U121	-0.0008(12)	-0.0007(13)
C3U131	0	0
C3U231	-0.0050(13)	0.0004(13)
O1U111	-0.0011(7)	0.0002(8)
O1U221	-0.0025(11)	0.0007(12)
O1U331	0.0015(8)	-0.0007(8)
O1U121	-0.0006(7)	-0.0006(8)
O1U131	0.0000(6)	0.0005(6)
O1U231	0.0006(9)	0.0004(8)
O2U111	-0.0008(7)	-0.0002(7)
O2U221	0.0001(11)	0.0011(10)
O2U331	-0.0005(8)	-0.0005(8)
O2U121	-0.0004(7)	-0.0013(7)
O2U131	0.0000(6)	-0.0001(6)
O2U231	-0.0011(8)	-0.0003(8)
O3U111	-0.0006(8)	-0.0004(8)
O3U221	0.0018(12)	-0.0009(12)
O3U331	-0.0021(8)	0.0003(8)
O3U121	-0.0008(8)	-0.0005(8)
O3U131	-0.0005(6)	0.0010(7)
O3U231	-0.0014(9)	0.0009(9)
H1nU111	0	0
H1nU221	0	0
H1nU331	0	0
H1nU121	0.009(3)	0.006(3)
H1nU131	0	0
H1nU231	-0.005(3)	0.002(3)
H1cU111	0	0
H1cU221	0	0
H1cU331	0	0
H1cU121	-0.002(3)	-0.008(3)
H1cU131	0	0
H1cU231	-0.016(3)	-0.002(4)
H2nU111	-0.0016(15)	0.0045(18)
H2nU221	0.003(2)	0.002(2)
H2nU331	-0.0040(18)	-0.0007(18)
H2nU121	-0.0020(16)	0.0035(18)
H2nU131	0.0017(14)	-0.0008(14)
H2nU231	-0.0004(17)	-0.0052(17)
H2U111	0	0
H2U221	0	0
H2U331	0	0
H2U121	-0.001(3)	0.002(3)
H2U131	0	0
H2U231	-0.001(2)	-0.001(2)
H1U111	0.0030(17)	-0.0023(18)
H1U221	0.002(3)	0.002(3)
H1U331	-0.003(2)	-0.002(2)
H1U121	0.0061(19)	-0.002(2)
H1U131	0.0005(16)	-0.0003(16)
H1U231	-0.003(2)	0.001(2)
H2cU111	-0.001(2)	-0.004(2)
H2cU221	0.007(3)	0.001(3)
H2cU331	-0.007(3)	0.001(3)
H2cU121	-0.004(2)	-0.001(3)
H2cU131	-0.001(2)	0.001(2)
H2cU231	-0.006(3)	0.002(3)

I_90K

Chemical data

Structural Formula Sum: C4 H9 Fe1 N1 O6 [ Help ]

Formula weight: 223 Da [ Help ]

Absolute configuration: . [ Help ]

Crystallographic data and experimental details

Crystal system: orthorhombic [ Help ]

Superspace group name: Pnma(00γ)0s0 [ Help ]

Symmetry operations of the superspace group: (Show/hide table) [ Help ]

Operation code	Operation in algebraic form
1	x1,x2,x3,x4
2	-x1+1/2,-x2,x3+1/2,x4+1/2
3	-x1,x2+1/2,-x3,-x4+1/2
4	x1+1/2,-x2+1/2,-x3+1/2,-x4
5	-x1,-x2,-x3,-x4
6	x1+1/2,x2,-x3+1/2,-x4+1/2
7	x1,-x2+1/2,x3,x4+1/2
8	-x1+1/2,x2+1/2,x3+1/2,x4

a: 8.3861(4) Å [ Help ]

b: 11.8084(7) Å [ Help ]

c: 8.1524(4) Å [ Help ]

α: 90 ° [ Help ]

β: 90 ° [ Help ]

γ: 90 ° [ Help ]

Volume: 807.30(7) Å³ [ Help ]

Modulation dimension: 1 [ Help ]

Measured independent wave vectors: (Show/hide table) [ Help ]

Wave vector id	q_x	q_y	q_z
1	0.000000	0.000000	0.166200

Z: 4 [ Help ]

Cell determination reflection Nb.: 988 [ Help ]

θ(min) for cell determination: 3.37 ° [ Help ]

θ(max) for cell determination: 62.01 ° [ Help ]

Cell measurement temperature: 90 K [ Help ]

μ: 0.215 mm^-1 [ Help ]

Absorption correction type: numerical [ Help ]

Absorption correction remarks: absorption corretion done through d19face, d19abs and d19abscan programs from ILL [ Help ]

Minimum transmission factor: 0.7443 [ Help ]

Maximum transmission factor: 0.8560 [ Help ]

Refinement details

Total nb. of reflections: 3411 [ Help ]

Nb. of observed reflections: 2014 [ Help ]

Intense reflections threshold: I>3σ(I) [ Help ]

Refinement based on: F [ Help ]

R(obs): 0.0929 [ Help ]

wR(obs): 0.1444 [ Help ]

R(all): 0.1218 [ Help ]

wR(all): 0.1763 [ Help ]

S(all): 1.21 [ Help ]

S(obs): 1.30 [ Help ]

Nb. of reflections: 3411 [ Help ]

Nb. of parameters: 277 [ Help ]

Number of restraints: 0 [ Help ]

Number of constraints: 0 [ Help ]

Weighting scheme: sigma [ Help ]

Weighting scheme remarks: w=1/(σ²(F)+0.0120999999F²) [ Help ]

Refinement of hydrogen atoms: refall [ Help ]

Δ/σ(max): 0.0030 [ Help ]

Δ/σ(mean): 0.0006 [ Help ]

Δρ(max): 2.22 e_Å^-3 [ Help ]

Δρ(min): -1.69 e_Å^-3 [ Help ]

Extinction method: none [ Help ]

Structural Information

Average Structure: (Show/hide table) [ Help ]

Atom site label	Atom symbol	x	y	z	ADP type	Uiso/equiv	Symmetry multiplicity	Occupancy	Coords from (d)iffraction or (c)alculated	Coords restraints or constraints	Disordered cluster	Disordered group
Fe1	Fe	0	0.5	0.5	Uani	0.0235(6)	4	1	d	.	.	.
N1	N	0.41387(20)	0.25	0.5300(2)	Uani	0.0287(7)	4	1	d	.	.	.
C2	C	0.0138(3)	0.75	0.4425(3)	Uani	0.0262(8)	4	1	d	.	.	.
C1	C	0.21990(17)	0.53174(15)	0.78030(18)	Uani	0.0263(6)	8	1	d	.	.	.
C3	C	0.5825(3)	0.25	0.4766(3)	Uani	0.0336(9)	4	1	d	.	.	.
O1	O	0.0982(2)	0.57164(16)	0.7138(2)	Uani	0.0278(6)	8	1	d	.	.	.
O2	O	0.2712(2)	0.56172(15)	0.9192(2)	Uani	0.0264(6)	8	1	d	.	.	.
O3	O	0.0301(2)	0.65612(16)	0.37174(19)	Uani	0.0263(6)	8	1	d	.	.	.
H1n	H	0.4112(6)	0.25	0.6554(7)	Uani	0.0457(18)	4	1	d	.	.	.
H1c	H	0.5862(7)	0.25	0.3444(7)	Uani	0.061(2)	4	1	d	.	.	.
H2n	H	0.3536(4)	0.3198(4)	0.4878(4)	Uani	0.0414(13)	8	1	d	.	.	.
H2	H	-0.0167(8)	0.75	0.5728(7)	Uani	0.050(2)	4	1	d	.	.	.
H1	H	0.2864(4)	0.4680(4)	0.7154(5)	Uani	0.0549(15)	8	1	d	.	.	.
H2c	H	0.6405(5)	0.1779(4)	0.5206(6)	Uani	0.0630(17)	8	1	d	.	.	.

ADP components: (Show/hide table) [ Help ]

Atom site label	Atom site symbol	U11	U22	U33	U12	U13	U23
Fe1	Fe	0.0229(9)	0.0266(12)	0.0210(9)	0.0013(5)	-0.0003(5)	-0.0008(5)
N1	N	0.0264(10)	0.0321(13)	0.0276(11)	0	-0.0014(6)	0
C2	C	0.0278(12)	0.0271(15)	0.0237(13)	0	0.0016(8)	0
C1	C	0.0223(9)	0.0320(12)	0.0247(9)	0.0041(6)	-0.0031(6)	0.0005(7)
C3	C	0.0257(14)	0.0419(18)	0.0333(15)	0	-0.0014(9)	0
O1	O	0.0252(10)	0.0339(13)	0.0242(10)	0.0048(7)	-0.0022(6)	-0.0023(6)
O2	O	0.0224(10)	0.0317(12)	0.0252(10)	0.0023(6)	-0.0021(6)	0.0015(7)
O3	O	0.0317(10)	0.0247(12)	0.0226(9)	0.0006(7)	0.0010(6)	0.0002(7)
H1n	H	0.043(3)	0.059(3)	0.035(3)	0	-0.0001(18)	0
H1c	H	0.052(3)	0.089(5)	0.040(3)	0	0.002(2)	0
H2n	H	0.036(2)	0.045(3)	0.0436(17)	0.0070(15)	-0.0035(13)	0.0026(16)
H2	H	0.079(4)	0.039(3)	0.033(3)	0	0.016(2)	0
H1	H	0.044(2)	0.068(3)	0.053(3)	0.0231(19)	-0.0153(17)	-0.025(2)
H2c	H	0.044(2)	0.063(3)	0.082(3)	0.021(2)	0.001(2)	0.006(2)

Fourier Wave Vectors (explicit: q_x,q_y,q_z or coefficients: q_1,q_2,...): (Show/hide table) [ Help ]

Wave vector code	q_1
1	1

Definition of the displacive (translational) Fourier series: (Show/hide table) [ Help ]

Modulation code	Atom site label	Displacement axis	Wave vector code
Fe1x1	Fe1	x	1
Fe1y1	Fe1	y	1
Fe1z1	Fe1	z	1
N1x1	N1	x	1
N1y1	N1	y	1
N1z1	N1	z	1
C2x1	C2	x	1
C2y1	C2	y	1
C2z1	C2	z	1
C1x1	C1	x	1
C1y1	C1	y	1
C1z1	C1	z	1
C3x1	C3	x	1
C3y1	C3	y	1
C3z1	C3	z	1
O1x1	O1	x	1
O1y1	O1	y	1
O1z1	O1	z	1
O2x1	O2	x	1
O2y1	O2	y	1
O2z1	O2	z	1
O3x1	O3	x	1
O3y1	O3	y	1
O3z1	O3	z	1
H1nx1	H1n	x	1
H1ny1	H1n	y	1
H1nz1	H1n	z	1
H1cx1	H1c	x	1
H1cy1	H1c	y	1
H1cz1	H1c	z	1
H2nx1	H2n	x	1
H2ny1	H2n	y	1
H2nz1	H2n	z	1
H2x1	H2	x	1
H2y1	H2	y	1
H2z1	H2	z	1
H1x1	H1	x	1
H1y1	H1	y	1
H1z1	H1	z	1
H2cx1	H2c	x	1
H2cy1	H2c	y	1
H2cz1	H2c	z	1

Displacive (translational) Fourier coefficients: (Show/hide table) [ Help ]

Modulation code	Cosine coefficient	Sine coefficient
Fe1x1	0	-0.00615(18)
Fe1y1	0	-0.0363(2)
Fe1z1	0	-0.00094(19)
N1x1	0	0
N1y1	0.0116(2)	-0.0333(2)
N1z1	0	0
C2x1	0	0
C2y1	-0.0023(3)	-0.0358(3)
C2z1	0	0
C1x1	-0.00101(17)	-0.00469(19)
C1y1	0.00224(16)	-0.0350(2)
C1z1	0.00347(19)	-0.0013(2)
C3x1	0	0
C3y1	0.0027(3)	-0.0321(3)
C3z1	0	0
O1x1	0.0044(2)	-0.0056(2)
O1y1	0.0069(2)	-0.0352(2)
O1z1	0.0007(2)	-0.0007(2)
O2x1	-0.0005(2)	-0.0049(2)
O2y1	0.00243(19)	-0.0354(2)
O2z1	0.0065(2)	0.0005(2)
O3x1	-0.0063(2)	-0.0042(2)
O3y1	-0.0045(2)	-0.0367(2)
O3z1	0.0007(2)	-0.0003(2)
H1nx1	0	0
H1ny1	0.0264(6)	-0.0314(6)
H1nz1	0	0
H1cx1	0	0
H1cy1	-0.0142(7)	-0.0335(8)
H1cz1	0	0
H2nx1	0.0011(4)	-0.0015(5)
H2ny1	0.0079(4)	-0.0347(4)
H2nz1	-0.0104(5)	-0.0012(5)
H2x1	0	0
H2y1	0.0056(6)	-0.0348(6)
H2z1	0	0
H1x1	-0.0053(4)	-0.0069(5)
H1y1	-0.0032(4)	-0.0343(5)
H1z1	0.0042(5)	-0.0005(5)
H2cx1	-0.0022(5)	0.0006(6)
H2cy1	0.0101(5)	-0.0314(5)
H2cz1	0.0136(7)	0.0024(7)

Definition of the ADP Fourier series: (Show/hide table) [ Help ]

Modulation code	Atom site label	Tensor element	Wave vector code
Fe1U111	Fe1	U11	1
Fe1U221	Fe1	U22	1
Fe1U331	Fe1	U33	1
Fe1U121	Fe1	U12	1
Fe1U131	Fe1	U13	1
Fe1U231	Fe1	U23	1
N1U111	N1	U11	1
N1U221	N1	U22	1
N1U331	N1	U33	1
N1U121	N1	U12	1
N1U131	N1	U13	1
N1U231	N1	U23	1
C2U111	C2	U11	1
C2U221	C2	U22	1
C2U331	C2	U33	1
C2U121	C2	U12	1
C2U131	C2	U13	1
C2U231	C2	U23	1
C1U111	C1	U11	1
C1U221	C1	U22	1
C1U331	C1	U33	1
C1U121	C1	U12	1
C1U131	C1	U13	1
C1U231	C1	U23	1
C3U111	C3	U11	1
C3U221	C3	U22	1
C3U331	C3	U33	1
C3U121	C3	U12	1
C3U131	C3	U13	1
C3U231	C3	U23	1
O1U111	O1	U11	1
O1U221	O1	U22	1
O1U331	O1	U33	1
O1U121	O1	U12	1
O1U131	O1	U13	1
O1U231	O1	U23	1
O2U111	O2	U11	1
O2U221	O2	U22	1
O2U331	O2	U33	1
O2U121	O2	U12	1
O2U131	O2	U13	1
O2U231	O2	U23	1
O3U111	O3	U11	1
O3U221	O3	U22	1
O3U331	O3	U33	1
O3U121	O3	U12	1
O3U131	O3	U13	1
O3U231	O3	U23	1
H1nU111	H1n	U11	1
H1nU221	H1n	U22	1
H1nU331	H1n	U33	1
H1nU121	H1n	U12	1
H1nU131	H1n	U13	1
H1nU231	H1n	U23	1
H1cU111	H1c	U11	1
H1cU221	H1c	U22	1
H1cU331	H1c	U33	1
H1cU121	H1c	U12	1
H1cU131	H1c	U13	1
H1cU231	H1c	U23	1
H2nU111	H2n	U11	1
H2nU221	H2n	U22	1
H2nU331	H2n	U33	1
H2nU121	H2n	U12	1
H2nU131	H2n	U13	1
H2nU231	H2n	U23	1
H2U111	H2	U11	1
H2U221	H2	U22	1
H2U331	H2	U33	1
H2U121	H2	U12	1
H2U131	H2	U13	1
H2U231	H2	U23	1
H1U111	H1	U11	1
H1U221	H1	U22	1
H1U331	H1	U33	1
H1U121	H1	U12	1
H1U131	H1	U13	1
H1U231	H1	U23	1
H2cU111	H2c	U11	1
H2cU221	H2c	U22	1
H2cU331	H2c	U33	1
H2cU121	H2c	U12	1
H2cU131	H2c	U13	1
H2cU231	H2c	U23	1

ADP Fourier coefficients: (Show/hide table) [ Help ]

Modulation code	Cosine coefficient	Sine coefficient
Fe1U111	-0.0008(7)	0
Fe1U221	0.0024(12)	0
Fe1U331	-0.0003(7)	0
Fe1U121	-0.0028(7)	0
Fe1U131	-0.0019(5)	0
Fe1U231	-0.0072(8)	0
N1U111	0	0
N1U221	0	0
N1U331	0	0
N1U121	0.0009(10)	-0.0006(10)
N1U131	0	0
N1U231	-0.0059(10)	-0.0030(10)
C2U111	0	0
C2U221	0	0
C2U331	0	0
C2U121	0.0017(10)	-0.0010(11)
C2U131	0	0
C2U231	-0.0072(12)	0.0022(13)
C1U111	0.0010(7)	-0.0012(7)
C1U221	0.0025(12)	0.0006(13)
C1U331	-0.0004(8)	-0.0002(7)
C1U121	0.0018(7)	-0.0014(8)
C1U131	-0.0004(6)	-0.0005(6)
C1U231	-0.0090(9)	0.0005(8)
C3U111	0	0
C3U221	0	0
C3U331	0	0
C3U121	-0.0043(14)	0.0004(15)
C3U131	0	0
C3U231	-0.0125(14)	-0.0031(14)
O1U111	0.0005(8)	0.0007(9)
O1U221	-0.0022(13)	-0.0020(14)
O1U331	-0.0004(9)	0.0003(9)
O1U121	0.0009(9)	0.0001(9)
O1U131	-0.0012(7)	-0.0007(7)
O1U231	-0.0063(10)	-0.0001(9)
O2U111	0.0010(8)	-0.0002(8)
O2U221	0.0019(13)	0.0036(13)
O2U331	-0.0014(9)	-0.0016(9)
O2U121	-0.0016(8)	0.0006(8)
O2U131	-0.0013(7)	0.0004(7)
O2U231	-0.0084(9)	0.0002(10)
O3U111	0.0010(9)	0.0003(9)
O3U221	0.0011(15)	0.0002(14)
O3U331	-0.0003(9)	-0.0013(9)
O3U121	-0.0007(9)	0.0002(9)
O3U131	-0.0010(7)	0.0014(7)
O3U231	-0.0069(10)	0.0008(10)
H1nU111	0	0
H1nU221	0	0
H1nU331	0	0
H1nU121	0.002(3)	0.002(3)
H1nU131	0	0
H1nU231	-0.005(3)	0.004(3)
H1cU111	0	0
H1cU221	0	0
H1cU331	0	0
H1cU121	0.004(3)	0.003(4)
H1cU131	0	0
H1cU231	-0.022(3)	-0.005(4)
H2nU111	-0.0018(17)	0.001(2)
H2nU221	0.007(3)	0.003(3)
H2nU331	-0.003(2)	0.001(2)
H2nU121	-0.0021(19)	0.001(2)
H2nU131	0.0013(16)	0.0006(16)
H2nU231	-0.010(2)	-0.004(2)
H2U111	0	0
H2U221	0	0
H2U331	0	0
H2U121	-0.003(3)	0.001(3)
H2U131	0	0
H2U231	-0.011(3)	0.000(3)
H1U111	0.0022(19)	0.004(2)
H1U221	-0.003(3)	-0.012(4)
H1U331	-0.004(2)	-0.003(2)
H1U121	0.002(2)	-0.002(2)
H1U131	0.0007(17)	-0.0005(17)
H1U231	-0.010(3)	0.005(2)
H2cU111	0.001(2)	-0.003(3)
H2cU221	0.003(4)	0.000(4)
H2cU331	-0.004(3)	0.001(4)
H2cU121	-0.004(2)	-0.006(3)
H2cU131	-0.001(2)	-0.001(2)
H2cU231	-0.015(3)	0.002(3)

Influence of Magnetic Anisotropy on the Ground State of [CH3NH3]Fe(HCOO)3: Insights into the Improper Modulated Magnetic Structure

Canadillas-Delgado, Laura; Mazzuca, Lidia; Ling, Sanliang; Cliffe, Matthew J.; Fabelo, Oscar

Inorganic Chemistry 64 7348-7363 (2025)

https://doi.org/10.1021/acs.inorgchem.4c05404

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Influence of Magnetic Anisotropy on the Ground State of [CH₃NH₃]Fe(HCOO)₃: Insights into the Improper Modulated Magnetic Structure