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: BlnUw5XO0aQ Entry date: 2024-12-03 Last revision: 2025-05-28

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I_60K

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: 8.3787(3) Å [ Help ]

b: 11.8114(6) Å [ Help ]

c: 8.1562(6) Å [ Help ]

α: 90 ° [ Help ]

β: 90 ° [ Help ]

γ: 90 ° [ Help ]

Volume: 807.17(8) 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	0.142500

Z: 4 [ Help ]

Cell determination reflection Nb.: 841 [ Help ]

θ(min) for cell determination: 5.65 ° [ Help ]

θ(max) for cell determination: 62.11 ° [ Help ]

Cell measurement temperature: 60 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: 3408 [ Help ]

Nb. of observed reflections: 2218 [ Help ]

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

Refinement based on: F [ Help ]

R(obs): 0.0899 [ Help ]

wR(obs): 0.1361 [ Help ]

R(all): 0.1134 [ Help ]

wR(all): 0.1641 [ Help ]

S(all): 1.28 [ Help ]

S(obs): 1.32 [ Help ]

Nb. of reflections: 3408 [ 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)+0.0100000007F²) [ Help ]

Refinement of hydrogen atoms: refall [ Help ]

Δ/σ(max): 0.0031 [ Help ]

Δ/σ(mean): 0.0005 [ Help ]

Δρ(max): 3.11 e_Å^-3 [ Help ]

Δρ(min): -2.03 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	0.0273(6)	4	1	d	.	.	.
N1	N	0.41433(18)	0.25	0.5300(2)	Uani	0.0313(6)	4	1	d	.	.	.
C2	C	0.0137(2)	0.75	0.4421(2)	Uani	0.0299(7)	4	1	d	.	.	.
C1	C	0.21981(16)	0.53150(14)	0.78035(17)	Uani	0.0291(6)	8	1	d	.	.	.
C3	C	0.5834(3)	0.25	0.4765(3)	Uani	0.0349(8)	4	1	d	.	.	.
O1	O	0.09827(19)	0.57169(15)	0.7135(2)	Uani	0.0303(6)	8	1	d	.	.	.
O2	O	0.27070(18)	0.56194(14)	0.91950(19)	Uani	0.0291(6)	8	1	d	.	.	.
O3	O	0.03042(20)	0.65619(15)	0.37144(18)	Uani	0.0305(6)	8	1	d	.	.	.
H1n	H	0.4121(5)	0.25	0.6559(6)	Uani	0.0486(17)	4	1	d	.	.	.
H1c	H	0.5872(6)	0.25	0.3437(6)	Uani	0.0587(19)	4	1	d	.	.	.
H2n	H	0.3543(4)	0.3203(3)	0.4878(4)	Uani	0.0435(12)	8	1	d	.	.	.
H2	H	-0.0170(7)	0.75	0.5727(6)	Uani	0.0526(18)	4	1	d	.	.	.
H1	H	0.2870(4)	0.4674(4)	0.7153(5)	Uani	0.0559(13)	8	1	d	.	.	.
H2c	H	0.6406(5)	0.1761(4)	0.5206(5)	Uani	0.0628(15)	8	1	d	.	.	.

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

Atom site label	Atom site symbol	U11	U22	U33	U12	U13	U23
Fe1	Fe	0.0247(8)	0.0338(11)	0.0233(8)	0.0020(5)	0.0003(5)	-0.0012(5)
N1	N	0.0280(9)	0.0381(12)	0.0279(11)	0	-0.0012(6)	0
C2	C	0.0292(11)	0.0350(15)	0.0256(12)	0	0.0009(7)	0
C1	C	0.0251(9)	0.0357(11)	0.0263(9)	0.0016(6)	-0.0022(5)	0.0005(6)
C3	C	0.0273(13)	0.0436(17)	0.0338(14)	0	-0.0005(8)	0
O1	O	0.0263(9)	0.0384(12)	0.0261(10)	0.0031(6)	-0.0010(6)	-0.0004(6)
O2	O	0.0249(9)	0.0354(11)	0.0270(9)	0.0020(6)	-0.0015(6)	-0.0010(6)
O3	O	0.0325(9)	0.0339(11)	0.0251(9)	0.0010(6)	0.0005(6)	-0.0005(6)
H1n	H	0.047(2)	0.068(3)	0.031(3)	0	0.0028(16)	0
H1c	H	0.053(3)	0.086(4)	0.037(3)	0	0.0007(19)	0
H2n	H	0.0400(19)	0.045(2)	0.0451(16)	0.0083(14)	-0.0043(12)	0.0028(14)
H2	H	0.078(4)	0.043(3)	0.037(3)	0	0.016(2)	0
H1	H	0.047(2)	0.071(3)	0.050(2)	0.0197(17)	-0.0122(15)	-0.0194(19)
H2c	H	0.043(2)	0.070(3)	0.075(2)	0.0141(18)	0.0004(17)	0.011(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	-0.00649(17)
Fe1y1	0	-0.04306(18)
Fe1z1	0	-0.00107(17)
N1x1	0	0
N1y1	0.0125(2)	-0.0402(2)
N1z1	0	0
C2x1	0	0
C2y1	-0.0025(3)	-0.0439(3)
C2z1	0	0
C1x1	-0.00154(17)	-0.00544(19)
C1y1	0.00241(16)	-0.04233(18)
C1z1	0.00433(19)	-0.00093(19)
C3x1	0	0
C3y1	0.0034(3)	-0.0392(3)
C3z1	0	0
O1x1	0.00510(20)	-0.0062(2)
O1y1	0.0075(2)	-0.0425(2)
O1z1	0.0006(2)	-0.0008(2)
O2x1	-0.00140(19)	-0.0056(2)
O2y1	0.00272(19)	-0.04263(19)
O2z1	0.0069(2)	0.0004(2)
O3x1	-0.0072(2)	-0.0049(2)
O3y1	-0.0053(2)	-0.0431(2)
O3z1	0.0008(2)	-0.0004(2)
H1nx1	0	0
H1ny1	0.0269(6)	-0.0364(6)
H1nz1	0	0
H1cx1	0	0
H1cy1	-0.0135(6)	-0.0384(7)
H1cz1	0	0
H2nx1	0.0030(4)	-0.0013(5)
H2ny1	0.0080(4)	-0.0409(4)
H2nz1	-0.0118(5)	-0.0005(5)
H2x1	0	0
H2y1	0.0056(6)	-0.0428(5)
H2z1	0	0
H1x1	-0.0059(4)	-0.0056(5)
H1y1	-0.0031(4)	-0.0421(5)
H1z1	0.0042(5)	-0.0007(5)
H2cx1	-0.0010(5)	0.0020(5)
H2cy1	0.0102(5)	-0.0381(5)
H2cz1	0.0170(7)	0.0029(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	-0.0001(6)	0
Fe1U221	0.0021(12)	0
Fe1U331	-0.0016(6)	0
Fe1U121	-0.0018(7)	0
Fe1U131	-0.0002(5)	0
Fe1U231	0.0010(8)	0
N1U111	0	0
N1U221	0	0
N1U331	0	0
N1U121	-0.0010(10)	0.0004(10)
N1U131	0	0
N1U231	-0.0009(9)	-0.0009(9)
C2U111	0	0
C2U221	0	0
C2U331	0	0
C2U121	-0.0005(10)	0.0029(10)
C2U131	0	0
C2U231	-0.0001(13)	0.0009(12)
C1U111	0.0004(7)	-0.0004(7)
C1U221	-0.0022(12)	0.0002(12)
C1U331	0.0012(7)	0.0013(7)
C1U121	0.0007(7)	-0.0013(7)
C1U131	0.0017(6)	-0.0003(6)
C1U231	-0.0006(9)	0.0003(8)
C3U111	0	0
C3U221	0	0
C3U331	0	0
C3U121	0.0012(13)	0.0000(14)
C3U131	0	0
C3U231	-0.0029(14)	0.0008(13)
O1U111	0.0004(7)	-0.0002(8)
O1U221	-0.0013(14)	-0.0040(12)
O1U331	0.0002(7)	0.0023(8)
O1U121	-0.0008(8)	0.0007(8)
O1U131	-0.0001(7)	0.0008(7)
O1U231	0.0024(10)	0.0020(9)
O2U111	0.0005(7)	-0.0003(8)
O2U221	-0.0002(13)	-0.0014(12)
O2U331	-0.0015(8)	-0.0001(8)
O2U121	-0.0010(8)	-0.0001(8)
O2U131	0.0015(6)	0.0003(6)
O2U231	0.0015(9)	0.0003(9)
O3U111	0.0009(9)	-0.0005(9)
O3U221	0.0011(16)	0.0012(14)
O3U331	-0.0009(9)	0.0004(9)
O3U121	-0.0008(9)	-0.0007(9)
O3U131	-0.0010(7)	-0.0005(7)
O3U231	0.0017(10)	-0.0009(9)
H1nU111	0	0
H1nU221	0	0
H1nU331	0	0
H1nU121	0.002(3)	0.002(3)
H1nU131	0	0
H1nU231	0.007(3)	0.006(3)
H1cU111	0	0
H1cU221	0	0
H1cU331	0	0
H1cU121	-0.006(3)	0.002(3)
H1cU131	0	0
H1cU231	-0.013(3)	-0.003(3)
H2nU111	-0.0026(16)	0.005(2)
H2nU221	0.003(3)	-0.003(3)
H2nU331	-0.0035(19)	0.0012(19)
H2nU121	-0.0043(19)	0.0024(19)
H2nU131	0.0017(15)	0.0001(15)
H2nU231	0.001(2)	0.0007(18)
H2U111	0	0
H2U221	0	0
H2U331	0	0
H2U121	-0.005(3)	-0.001(3)
H2U131	0	0
H2U231	0.002(3)	-0.004(3)
H1U111	0.0030(18)	-0.0007(19)
H1U221	0.001(3)	-0.001(3)
H1U331	-0.0016(19)	-0.0033(19)
H1U121	0.004(2)	-0.001(2)
H1U131	-0.0009(16)	-0.0021(16)
H1U231	0.001(2)	0.002(2)
H2cU111	0.0004(19)	-0.003(2)
H2cU221	0.005(3)	-0.002(3)
H2cU331	-0.005(3)	0.005(3)
H2cU121	-0.005(2)	-0.003(2)
H2cU131	0.001(2)	-0.001(2)
H2cU231	0.001(3)	-0.001(3)

I_45K

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: 8.3499(2) Å [ Help ]

b: 11.7861(4) Å [ Help ]

c: 8.1500(3) Å [ Help ]

α: 90 ° [ Help ]

β: 90 ° [ Help ]

γ: 90 ° [ Help ]

Volume: 802.06(4) 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	0.142900

Z: 4 [ Help ]

Cell determination reflection Nb.: 494 [ Help ]

θ(min) for cell determination: 5.57 ° [ Help ]

θ(max) for cell determination: 61.94 ° [ Help ]

Cell measurement temperature: 45 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: 3494 [ Help ]

Nb. of observed reflections: 2476 [ Help ]

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

Refinement based on: F [ Help ]

R(obs): 0.0999 [ Help ]

wR(obs): 0.1496 [ Help ]

R(all): 0.1174 [ Help ]

wR(all): 0.1634 [ Help ]

S(all): 1.95 [ Help ]

S(obs): 2.14 [ Help ]

Nb. of reflections: 3494 [ 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)+0.0042249998F²) [ Help ]

Refinement of hydrogen atoms: refall [ Help ]

Δ/σ(max): 0.0148 [ Help ]

Δ/σ(mean): 0.0022 [ Help ]

Δρ(max): 2.02 e_Å^-3 [ Help ]

Δρ(min): -1.63 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	0.0325(5)	4	1	d	.	.	.
N1	N	0.41431(17)	0.25	0.5304(2)	Uani	0.0373(6)	4	1	d	.	.	.
C2	C	0.0140(2)	0.75	0.4419(2)	Uani	0.0359(7)	4	1	d	.	.	.
C1	C	0.22019(17)	0.53125(14)	0.78023(17)	Uani	0.0364(5)	8	1	d	.	.	.
C3	C	0.5840(3)	0.25	0.4760(3)	Uani	0.0397(8)	4	1	d	.	.	.
O1	O	0.09846(18)	0.57184(14)	0.71377(19)	Uani	0.0360(6)	8	1	d	.	.	.
O2	O	0.27069(18)	0.56194(13)	0.91942(18)	Uani	0.0350(6)	8	1	d	.	.	.
O3	O	0.03042(19)	0.65625(15)	0.37112(18)	Uani	0.0359(5)	8	1	d	.	.	.
H1n	H	0.4107(5)	0.25	0.6548(6)	Uani	0.0509(15)	4	1	d	.	.	.
H1c	H	0.5871(6)	0.25	0.3451(6)	Uani	0.0615(18)	4	1	d	.	.	.
H2n	H	0.3545(4)	0.3201(3)	0.4875(4)	Uani	0.0487(11)	8	1	d	.	.	.
H2	H	-0.0153(7)	0.75	0.5724(6)	Uani	0.0573(17)	4	1	d	.	.	.
H1	H	0.2863(4)	0.4680(4)	0.7152(4)	Uani	0.0623(13)	8	1	d	.	.	.
H2c	H	0.6415(5)	0.1757(4)	0.5199(5)	Uani	0.0654(13)	8	1	d	.	.	.

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

Atom site label	Atom site symbol	U11	U22	U33	U12	U13	U23
Fe1	Fe	0.0310(8)	0.0378(10)	0.0287(8)	0.0024(5)	-0.0003(5)	-0.0002(5)
N1	N	0.0329(9)	0.0441(12)	0.0350(11)	0	0.0007(6)	0
C2	C	0.0368(10)	0.0381(14)	0.0327(12)	0	0.0003(7)	0
C1	C	0.0357(9)	0.0420(11)	0.0313(9)	0.0003(6)	-0.0022(5)	0.0012(6)
C3	C	0.0330(12)	0.0478(16)	0.0382(14)	0	-0.0006(7)	0
O1	O	0.0325(9)	0.0464(12)	0.0292(9)	0.0037(6)	-0.0019(6)	0.0014(6)
O2	O	0.0329(9)	0.0425(11)	0.0296(9)	0.0018(6)	-0.0025(6)	0.0002(6)
O3	O	0.0378(9)	0.0408(11)	0.0292(8)	-0.0002(6)	-0.0002(6)	-0.0014(6)
H1n	H	0.047(2)	0.066(3)	0.039(3)	0	0.0021(16)	0
H1c	H	0.049(2)	0.088(4)	0.047(3)	0	0.0028(18)	0
H2n	H	0.0450(18)	0.053(2)	0.0477(16)	0.0075(14)	-0.0013(12)	0.0018(13)
H2	H	0.084(3)	0.048(3)	0.039(2)	0	0.014(2)	0
H1	H	0.061(2)	0.075(3)	0.050(2)	0.0160(18)	-0.0133(15)	-0.0136(17)
H2c	H	0.053(2)	0.066(3)	0.077(2)	0.0170(17)	0.0111(17)	0.0095(18)

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	-0.00680(17)
Fe1y1	0	-0.04366(17)
Fe1z1	0	-0.00106(16)
N1x1	0	0
N1y1	0.0120(2)	-0.0409(2)
N1z1	0	0
C2x1	0	0
C2y1	-0.0027(3)	-0.0443(2)
C2z1	0	0
C1x1	-0.00134(18)	-0.00558(19)
C1y1	0.00254(16)	-0.04348(18)
C1z1	0.00408(18)	-0.00116(18)
C3x1	0	0
C3y1	0.0041(3)	-0.0395(3)
C3z1	0	0
O1x1	0.0052(2)	-0.0059(2)
O1y1	0.00680(19)	-0.0430(2)
O1z1	0.00095(19)	-0.00113(19)
O2x1	-0.0012(2)	-0.0057(2)
O2y1	0.00233(19)	-0.04344(18)
O2z1	0.0069(2)	0.00062(19)
O3x1	-0.0069(2)	-0.0048(2)
O3y1	-0.0050(2)	-0.0438(2)
O3z1	0.0009(2)	-0.0006(2)
H1nx1	0	0
H1ny1	0.0272(5)	-0.0359(5)
H1nz1	0	0
H1cx1	0	0
H1cy1	-0.0138(6)	-0.0390(6)
H1cz1	0	0
H2nx1	0.0013(4)	-0.0016(5)
H2ny1	0.0075(4)	-0.0412(4)
H2nz1	-0.0104(4)	-0.0010(5)
H2x1	0	0
H2y1	0.0056(6)	-0.0448(5)
H2z1	0	0
H1x1	-0.0066(4)	-0.0058(5)
H1y1	-0.0040(4)	-0.0434(5)
H1z1	0.0042(4)	-0.0008(4)
H2cx1	0.0003(5)	0.0016(5)
H2cy1	0.0113(4)	-0.0381(4)
H2cz1	0.0177(6)	0.0020(6)

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	-0.0013(6)	0
Fe1U221	0.0006(11)	0
Fe1U331	0.0000(6)	0
Fe1U121	0.0008(7)	0
Fe1U131	-0.0001(5)	0
Fe1U231	0.0002(8)	0
N1U111	0	0
N1U221	0	0
N1U331	0	0
N1U121	0.0000(9)	0.0002(10)
N1U131	0	0
N1U231	0.0002(9)	-0.0013(9)
C2U111	0	0
C2U221	0	0
C2U331	0	0
C2U121	-0.0002(10)	0.0026(10)
C2U131	0	0
C2U231	-0.0002(12)	0.0006(11)
C1U111	0.0005(7)	0.0003(8)
C1U221	-0.0010(12)	0.0009(11)
C1U331	-0.0005(7)	-0.0001(7)
C1U121	0.0001(7)	0.0013(8)
C1U131	0.0003(6)	-0.0007(6)
C1U231	-0.0012(8)	0.0003(7)
C3U111	0	0
C3U221	0	0
C3U331	0	0
C3U121	0.0022(13)	-0.0001(13)
C3U131	0	0
C3U231	-0.0017(12)	-0.0006(12)
O1U111	-0.0002(8)	0.0017(8)
O1U221	-0.0033(13)	-0.0041(12)
O1U331	0.0005(7)	0.0003(7)
O1U121	-0.0012(8)	0.0012(8)
O1U131	0.0009(6)	0.0008(6)
O1U231	-0.0011(9)	0.0020(8)
O2U111	0.0004(8)	-0.0002(8)
O2U221	-0.0055(13)	0.0000(11)
O2U331	0.0009(8)	-0.0001(8)
O2U121	0.0012(8)	0.0014(8)
O2U131	-0.0002(6)	0.0011(6)
O2U231	0.0001(9)	0.0004(8)
O3U111	0.0024(9)	0.0002(8)
O3U221	0.0010(15)	0.0015(13)
O3U331	0.0006(8)	0.0003(8)
O3U121	-0.0003(9)	-0.0005(8)
O3U131	-0.0004(7)	-0.0003(7)
O3U231	-0.0007(9)	-0.0006(9)
H1nU111	0	0
H1nU221	0	0
H1nU331	0	0
H1nU121	0.003(2)	-0.003(2)
H1nU131	0	0
H1nU231	0.001(2)	0.001(2)
H1cU111	0	0
H1cU221	0	0
H1cU331	0	0
H1cU121	-0.004(3)	0.005(3)
H1cU131	0	0
H1cU231	-0.009(3)	-0.002(3)
H2nU111	-0.0017(16)	0.0006(19)
H2nU221	-0.008(2)	0.007(2)
H2nU331	-0.0005(18)	-0.0027(18)
H2nU121	-0.0003(18)	0.0048(19)
H2nU131	-0.0007(14)	0.0028(15)
H2nU231	0.0042(18)	0.0031(17)
H2U111	0	0
H2U221	0	0
H2U331	0	0
H2U121	-0.002(3)	-0.005(3)
H2U131	0	0
H2U231	0.001(2)	0.004(2)
H1U111	0.003(2)	0.001(2)
H1U221	-0.017(3)	0.002(3)
H1U331	-0.0009(18)	-0.0002(18)
H1U121	0.001(2)	0.000(2)
H1U131	-0.0024(16)	-0.0021(16)
H1U231	0.001(2)	-0.004(2)
H2cU111	0.002(2)	-0.006(2)
H2cU221	-0.005(3)	-0.002(3)
H2cU331	0.003(3)	0.003(3)
H2cU121	0.000(2)	-0.003(2)
H2cU131	-0.002(2)	-0.002(2)
H2cU231	-0.003(3)	-0.001(2)

I_27K

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: 8.3704(2) Å [ Help ]

b: 11.7988(4) Å [ Help ]

c: 8.1550(3) Å [ Help ]

α: 90 ° [ Help ]

β: 90 ° [ Help ]

γ: 90 ° [ Help ]

Volume: 805.39(4) 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	0.142500

Z: 4 [ Help ]

Cell determination reflection Nb.: 1349 [ Help ]

θ(min) for cell determination: 3.27 ° [ Help ]

θ(max) for cell determination: 62.26 ° [ Help ]

Cell measurement temperature: 27 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: 3527 [ Help ]

Nb. of observed reflections: 2460 [ Help ]

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

Refinement based on: F [ Help ]

R(obs): 0.0957 [ Help ]

wR(obs): 0.1471 [ Help ]

R(all): 0.1147 [ Help ]

wR(all): 0.1617 [ Help ]

S(all): 1.79 [ Help ]

S(obs): 1.97 [ Help ]

Nb. of reflections: 3527 [ 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): 0.0033 [ Help ]

Δ/σ(mean): 0.0006 [ Help ]

Δρ(max): 4.15 e_Å^-3 [ Help ]

Δρ(min): -2.58 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	0.0250(5)	4	1	d	.	.	.
N1	N	0.41446(17)	0.25	0.53011(18)	Uani	0.0291(6)	4	1	d	.	.	.
C2	C	0.0136(2)	0.75	0.4421(2)	Uani	0.0281(7)	4	1	d	.	.	.
C1	C	0.21985(16)	0.53140(14)	0.78054(16)	Uani	0.0276(5)	8	1	d	.	.	.
C3	C	0.5838(2)	0.25	0.4760(3)	Uani	0.0309(8)	4	1	d	.	.	.
O1	O	0.09812(18)	0.57196(14)	0.71329(18)	Uani	0.0279(6)	8	1	d	.	.	.
O2	O	0.27061(18)	0.56165(14)	0.91937(18)	Uani	0.0271(6)	8	1	d	.	.	.
O3	O	0.03016(19)	0.65653(15)	0.37143(17)	Uani	0.0287(5)	8	1	d	.	.	.
H1n	H	0.4125(5)	0.25	0.6567(5)	Uani	0.0454(16)	4	1	d	.	.	.
H1c	H	0.5867(6)	0.25	0.3436(6)	Uani	0.0547(18)	4	1	d	.	.	.
H2n	H	0.3545(4)	0.3207(3)	0.4880(4)	Uani	0.0401(11)	8	1	d	.	.	.
H2	H	-0.0166(7)	0.75	0.5735(6)	Uani	0.0500(17)	4	1	d	.	.	.
H1	H	0.2871(4)	0.4675(4)	0.7153(4)	Uani	0.0502(12)	8	1	d	.	.	.
H2c	H	0.6417(4)	0.1760(4)	0.5196(5)	Uani	0.0565(13)	8	1	d	.	.	.

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

Atom site label	Atom site symbol	U11	U22	U33	U12	U13	U23
Fe1	Fe	0.0222(8)	0.0338(11)	0.0192(8)	0.0010(5)	0.0003(5)	-0.0005(5)
N1	N	0.0244(9)	0.0397(12)	0.0232(10)	0	-0.0011(5)	0
C2	C	0.0277(10)	0.0351(14)	0.0216(11)	0	0.0013(7)	0
C1	C	0.0232(9)	0.0368(11)	0.0229(8)	0.0007(6)	-0.0019(5)	0.0008(6)
C3	C	0.0238(12)	0.0412(15)	0.0277(13)	0	-0.0007(7)	0
O1	O	0.0239(9)	0.0381(11)	0.0217(9)	0.0029(6)	-0.0006(5)	0.0007(6)
O2	O	0.0236(9)	0.0354(11)	0.0224(9)	0.0017(6)	-0.0012(6)	0.0003(6)
O3	O	0.0295(9)	0.0343(11)	0.0222(8)	0.0005(6)	0.0003(5)	-0.0003(6)
H1n	H	0.043(2)	0.065(3)	0.028(3)	0	0.0018(16)	0
H1c	H	0.044(3)	0.088(4)	0.032(3)	0	-0.0001(17)	0
H2n	H	0.0376(18)	0.040(2)	0.0430(15)	0.0075(13)	-0.0012(12)	0.0013(13)
H2	H	0.069(3)	0.046(3)	0.036(2)	0	0.013(2)	0
H1	H	0.0435(19)	0.063(2)	0.044(2)	0.0178(16)	-0.0115(14)	-0.0147(16)
H2c	H	0.041(2)	0.059(3)	0.070(2)	0.0131(16)	0.0039(16)	0.0115(18)

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	-0.00663(17)
Fe1y1	0	-0.04573(17)
Fe1z1	0	-0.00062(16)
N1x1	0	0
N1y1	0.0129(2)	-0.0429(2)
N1z1	0	0
C2x1	0	0
C2y1	-0.0030(3)	-0.0462(2)
C2z1	0	0
C1x1	-0.00152(17)	-0.00551(19)
C1y1	0.00245(16)	-0.04555(18)
C1z1	0.00432(18)	-0.00119(18)
C3x1	0	0
C3y1	0.0039(3)	-0.0419(3)
C3z1	0	0
O1x1	0.0054(2)	-0.0059(2)
O1y1	0.0078(2)	-0.0457(2)
O1z1	0.0012(2)	-0.0010(2)
O2x1	-0.0011(2)	-0.0056(2)
O2y1	0.0031(2)	-0.04562(18)
O2z1	0.0068(2)	0.0004(2)
O3x1	-0.0071(2)	-0.0051(2)
O3y1	-0.0054(2)	-0.04612(20)
O3z1	0.0002(2)	-0.0006(2)
H1nx1	0	0
H1ny1	0.0283(6)	-0.0389(6)
H1nz1	0	0
H1cx1	0	0
H1cy1	-0.0133(6)	-0.0410(6)
H1cz1	0	0
H2nx1	0.0022(4)	-0.0014(5)
H2ny1	0.0083(4)	-0.0437(4)
H2nz1	-0.0104(5)	-0.0004(5)
H2x1	0	0
H2y1	0.0057(6)	-0.0455(5)
H2z1	0	0
H1x1	-0.0061(4)	-0.0060(5)
H1y1	-0.0037(4)	-0.0447(4)
H1z1	0.0039(4)	-0.0003(4)
H2cx1	-0.0012(5)	0.0010(5)
H2cy1	0.0098(4)	-0.0400(4)
H2cz1	0.0169(6)	0.0027(6)

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	0.0010(12)	0
Fe1U331	-0.0006(6)	0
Fe1U121	-0.0021(7)	0
Fe1U131	-0.0006(5)	0
Fe1U231	-0.0018(8)	0
N1U111	0	0
N1U221	0	0
N1U331	0	0
N1U121	-0.0013(10)	0.0009(9)
N1U131	0	0
N1U231	-0.0036(9)	-0.0013(9)
C2U111	0	0
C2U221	0	0
C2U331	0	0
C2U121	0.0007(10)	0.0008(10)
C2U131	0	0
C2U231	-0.0032(12)	0.0034(11)
C1U111	-0.0002(7)	-0.0007(7)
C1U221	-0.0004(13)	0.0014(11)
C1U331	0.0003(7)	-0.0001(7)
C1U121	0.0000(7)	0.0009(7)
C1U131	0.0012(6)	-0.0001(6)
C1U231	-0.0036(9)	0.0004(7)
C3U111	0	0
C3U221	0	0
C3U331	0	0
C3U121	-0.0011(13)	-0.0019(13)
C3U131	0	0
C3U231	-0.0050(12)	-0.0006(12)
O1U111	-0.0009(8)	0.0008(8)
O1U221	-0.0007(14)	-0.0021(12)
O1U331	0.0002(7)	0.0001(7)
O1U121	-0.0002(9)	0.0002(8)
O1U131	0.0000(7)	0.0009(6)
O1U231	-0.0019(9)	0.0003(8)
O2U111	0.0007(8)	0.0007(8)
O2U221	0.0013(13)	0.0008(11)
O2U331	0.0002(8)	-0.0016(8)
O2U121	-0.0006(8)	-0.0005(8)
O2U131	0.0000(6)	0.0009(6)
O2U231	-0.0026(9)	0.0005(8)
O3U111	0.0031(9)	0.0011(9)
O3U221	-0.0009(16)	-0.0025(13)
O3U331	-0.0018(8)	0.0000(8)
O3U121	0.0001(9)	-0.0014(8)
O3U131	-0.0007(7)	0.0002(7)
O3U231	-0.0030(10)	0.0004(9)
H1nU111	0	0
H1nU221	0	0
H1nU331	0	0
H1nU121	0.006(3)	0.001(3)
H1nU131	0	0
H1nU231	-0.002(3)	-0.002(2)
H1cU111	0	0
H1cU221	0	0
H1cU331	0	0
H1cU121	-0.002(3)	0.000(3)
H1cU131	0	0
H1cU231	-0.014(3)	-0.003(3)
H2nU111	-0.0025(17)	0.003(2)
H2nU221	0.001(2)	-0.001(2)
H2nU331	-0.0048(19)	0.0018(18)
H2nU121	-0.0055(18)	0.0051(17)
H2nU131	0.0018(15)	0.0023(15)
H2nU231	-0.0029(18)	0.0000(17)
H2U111	0	0
H2U221	0	0
H2U331	0	0
H2U121	-0.007(3)	0.003(3)
H2U131	0	0
H2U231	-0.001(3)	0.008(2)
H1U111	0.0012(18)	0.0008(19)
H1U221	-0.006(3)	0.002(3)
H1U331	0.0023(18)	-0.0040(18)
H1U121	0.0009(19)	0.001(2)
H1U131	-0.0016(15)	-0.0001(15)
H1U231	-0.004(2)	0.0013(19)
H2cU111	-0.0010(19)	-0.004(2)
H2cU221	0.007(3)	0.000(3)
H2cU331	-0.005(3)	-0.001(3)
H2cU121	-0.003(2)	-0.006(2)
H2cU131	0.0002(19)	-0.001(2)
H2cU231	-0.008(3)	-0.005(2)

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