B-IncStrDB

Sodium carbonate revisited

Authors:

Dusek, Michal; Chapuis, G.; Meyer, M.; Petricek, V.

Journal:

Acta Crystallographica Section B 59 337-352 (2003)

DOI:

https://doi.org/10.1107/S0108768103009017

B-IncStrDB ID: 5512E9pD3z Entry date: 2011-12-07 Last revision: 2022-01-02

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I

Chemical data

Structural Formula Sum: C2 Na4 O6 [ Help ]

Formula weight: 212 Da [ Help ]

Crystallographic data and experimental details

Crystal system: monoclinic [ Help ]

Superspace group name: C2/m(α0γ)0s [ Help ]

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

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

a: 8.9195 Å [ Help ]

b: 5.2454 Å [ Help ]

c: 6.05 Å [ Help ]

α: 90 ° [ Help ]

β: 101.354 ° [ Help ]

γ: 90 ° [ Help ]

Volume: 277.518 Å³ [ Help ]

Modulation dimension: 1 [ Help ]

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

Wave vector id	q_x	q_y	q_z
1	0.182	0	0.322

Z: 2 [ Help ]

μ: 0.491 mm^-1 [ Help ]

Refinement details

Total nb. of reflections: 14118 [ Help ]

Nb. of observed reflections: 4543 [ Help ]

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

Refinement based on: F [ Help ]

R(obs): 0.0613 [ Help ]

wR(obs): 0.0914 [ Help ]

R(all): 0.1807 [ Help ]

wR(all): 0.1019 [ Help ]

S(all): 2.83 [ Help ]

S(obs): 4.51 [ Help ]

Nb. of reflections: 14118 [ Help ]

Nb. of parameters: 180 [ Help ]

Weighting scheme: sigma [ Help ]

Weighting scheme remarks: w=1/(σ²(F)+0.0001F²) [ Help ]

Δ/σ(max): 0.0000 [ Help ]

Δ/σ(mean): 0.0000 [ Help ]

Δρ(max): 0.63 e_Å^-3 [ Help ]

Δρ(min): -0.94 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
Na1	Na	0	0	0	Uani	0.01731(11)	2	1	d	?	?	?
Na2	Na	0	0	0.5	Uani	0.01673(11)	2	1	d	?	?	?
Na3	Na	0.17055(4)	0.5	0.74801(6)	Uani	0.02554(10)	4	1	d	?	?	?
C	C	0.16446(7)	0.5	0.24914(10)	Uani	0.01155(13)	4	1	d	?	?	?
O1	O	0.10159(5)	0.29384(7)	0.28535(7)	Uani	0.02607(12)	8	1	d	?	?	?
O2	O	0.28987(6)	0.5	0.17757(11)	Uani	0.02274(14)	4	1	d	?	?	?

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

Atom site label	Atom site symbol	U11	U22	U33	U12	U13	U23
Na1	Na	0.01757(18)	0.0186(15)	0.01713(19)	0	0.00672(16)	0
Na2	Na	0.01919(19)	0.01561(15)	0.01686(19)	0	0.00714(17)	0
Na3	Na	0.02174(16)	0.02568(14)	0.0307(2)	0	0.00888(16)	0
C	C	0.0111(2)	0.01219(17)	0.0119(2)	0	0.0037(2)	0
O1	O	0.0318(2)	0.01881(14)	0.0299(2)	-0.00956(13)	0.01172(18)	0.00055(13)
O2	O	0.0148(2)	0.0324(3)	0.0237(3)	0	0.0104(2)	0

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
2	2
3	3
4	4

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

Modulation code	Atom site label	Displacement axis	Wave vector code
Na1x1	Na1	x	1
Na1y1	Na1	y	1
Na1z1	Na1	z	1
Na1x2	Na1	x	2
Na1y2	Na1	y	2
Na1z2	Na1	z	2
Na1x3	Na1	x	3
Na1y3	Na1	y	3
Na1z3	Na1	z	3
Na1x4	Na1	x	4
Na1y4	Na1	y	4
Na1z4	Na1	z	4
Na2x1	Na2	x	1
Na2y1	Na2	y	1
Na2z1	Na2	z	1
Na2x2	Na2	x	2
Na2y2	Na2	y	2
Na2z2	Na2	z	2
Na2x3	Na2	x	3
Na2y3	Na2	y	3
Na2z3	Na2	z	3
Na2x4	Na2	x	4
Na2y4	Na2	y	4
Na2z4	Na2	z	4
Na3x1	Na3	x	1
Na3y1	Na3	y	1
Na3z1	Na3	z	1
Na3x2	Na3	x	2
Na3y2	Na3	y	2
Na3z2	Na3	z	2
Na3x3	Na3	x	3
Na3y3	Na3	y	3
Na3z3	Na3	z	3
Na3x4	Na3	x	4
Na3y4	Na3	y	4
Na3z4	Na3	z	4
Cx1	C	x	1
Cy1	C	y	1
Cz1	C	z	1
Cx2	C	x	2
Cy2	C	y	2
Cz2	C	z	2
Cx3	C	x	3
Cy3	C	y	3
Cz3	C	z	3
O1x1	O1	x	1
O1y1	O1	y	1
O1z1	O1	z	1
O1x2	O1	x	2
O1y2	O1	y	2
O1z2	O1	z	2
O1x3	O1	x	3
O1y3	O1	y	3
O1z3	O1	z	3
O1x4	O1	x	4
O1y4	O1	y	4
O1z4	O1	z	4
O2x1	O2	x	1
O2y1	O2	y	1
O2z1	O2	z	1
O2x2	O2	x	2
O2y2	O2	y	2
O2z2	O2	z	2
O2x3	O2	x	3
O2y3	O2	y	3
O2z3	O2	z	3
O2x4	O2	x	4
O2y4	O2	y	4
O2z4	O2	z	4

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

Modulation code	Cosine coefficient	Sine coefficient
Na1x1	0	0
Na1y1	0	0.05527(10)
Na1z1	0	0
Na1x2	0	0.00178(6)
Na1y2	0	0
Na1z2	0	0.00108(8)
Na1x3	0	0
Na1y3	0	-0.0049(9)
Na1z3	0	0
Na1x4	0	-0.00135(7)
Na1y4	0	0
Na1z4	0	-0.00101(13)
Na2x1	0	0
Na2y1	0	0.06238(9)
Na2z1	0	0
Na2x2	0	0.00057(6)
Na2y2	0	0
Na2z2	0	-0.00187(8)
Na2x3	0	0
Na2y3	0	0.00452(9)
Na2z3	0	0
Na2x4	0	0.00071(8)
Na2y4	0	0
Na2z4	0	-0.00017(13)
Na3x1	0	0
Na3y1	-0.00518(8)	0.06581(8)
Na3z1	0	0
Na3x2	0.00151(5)	-0.00103(4)
Na3y2	0	0
Na3z2	0.00464(7)	-0.00114(7)
Na3x3	0	0
Na3y3	-0.00388(7)	0.00131(7)
Na3z3	0	0
Na3x4	0.00111(6)	0.00192(6)
Na3y4	0	0
Na3z4	0.00028(11)	0.00129(11)
Cx1	0	0
Cy1	-0.00087(13)	0.05693(13)
Cz1	0	0
Cx2	0.00079(9)	0.00073(9)
Cy2	0	0
Cz2	-0.00093(13)	-0.00192(14)
Cx3	0	0
Cy3	0.0054(14)	0.00103(14)
Cz3	0	0
O1x1	-0.0164(6)	-0.02589(7)
O1y1	0.00289(9)	0.07376(9)
O1z1	-0.03486(9)	-0.02096(10)
O1x2	0.00018(6)	0.00113(6)
O1y2	0.00006(9)	0.00191(9)
O1z2	-0.00207(9)	-0.00124(9)
O1x3	-0.00542(6)	0.00169(7)
O1y3	0.00941(8)	0.0003(8)
O1z3	-0.00255(9)	0.00249(10)
O1x4	0.00045(8)	0.00025(8)
O1y4	0.00063(11)	0.00058(11)
O1z4	-0.00005(13)	0.00023(14)
O2x1	0	0
O2y1	-0.0079(14)	0.02301(14)
O2z1	0	0
O2x2	0.00177(7)	0.0006(7)
O2y2	0	0
O2z2	0.00004(11)	-0.00273(11)
O2x3	0	0
O2y3	-0.00271(12)	0.00204(12)
O2z3	0	0
O2x4	-0.00012(10)	-0.00077(9)
O2y4	0	0
O2z4	-0.00123(18)	-0.00039(17)

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

Modulation code	Atom site label	Tensor element	Wave vector code
Na1U111	Na1	U11	1
Na1U221	Na1	U22	1
Na1U331	Na1	U33	1
Na1U121	Na1	U12	1
Na1U131	Na1	U13	1
Na1U231	Na1	U23	1
Na1U112	Na1	U11	2
Na1U222	Na1	U22	2
Na1U332	Na1	U33	2
Na1U122	Na1	U12	2
Na1U132	Na1	U13	2
Na1U232	Na1	U23	2
Na2U111	Na2	U11	1
Na2U221	Na2	U22	1
Na2U331	Na2	U33	1
Na2U121	Na2	U12	1
Na2U131	Na2	U13	1
Na2U231	Na2	U23	1
Na2U112	Na2	U11	2
Na2U222	Na2	U22	2
Na2U332	Na2	U33	2
Na2U122	Na2	U12	2
Na2U132	Na2	U13	2
Na2U232	Na2	U23	2
Na3U111	Na3	U11	1
Na3U221	Na3	U22	1
Na3U331	Na3	U33	1
Na3U121	Na3	U12	1
Na3U131	Na3	U13	1
Na3U231	Na3	U23	1
Na3U112	Na3	U11	2
Na3U222	Na3	U22	2
Na3U332	Na3	U33	2
Na3U122	Na3	U12	2
Na3U132	Na3	U13	2
Na3U232	Na3	U23	2
O1U111	O1	U11	1
O1U221	O1	U22	1
O1U331	O1	U33	1
O1U121	O1	U12	1
O1U131	O1	U13	1
O1U231	O1	U23	1
O1U112	O1	U11	2
O1U222	O1	U22	2
O1U332	O1	U33	2
O1U122	O1	U12	2
O1U132	O1	U13	2
O1U232	O1	U23	2
O1U113	O1	U11	3
O1U223	O1	U22	3
O1U333	O1	U33	3
O1U123	O1	U12	3
O1U133	O1	U13	3
O1U233	O1	U23	3
O2U111	O2	U11	1
O2U221	O2	U22	1
O2U331	O2	U33	1
O2U121	O2	U12	1
O2U131	O2	U13	1
O2U231	O2	U23	1
O2U112	O2	U11	2
O2U222	O2	U22	2
O2U332	O2	U33	2
O2U122	O2	U12	2
O2U132	O2	U13	2
O2U232	O2	U23	2
O2U113	O2	U11	3
O2U223	O2	U22	3
O2U333	O2	U33	3
O2U123	O2	U12	3
O2U133	O2	U13	3
O2U233	O2	U23	3

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

Modulation code	Cosine coefficient	Sine coefficient
Na1U111	0	0
Na1U221	0	0
Na1U331	0	0
Na1U121	-0.00082(16)	0
Na1U131	0	0
Na1U231	-0.00157(17)	0
Na1U112	-0.0022(3)	0
Na1U222	0.0007(2)	0
Na1U332	-0.0009(3)	0
Na1U122	0	0
Na1U132	-0.0007(2)	0
Na1U232	0	0
Na2U111	0	0
Na2U221	0	0
Na2U331	0	0
Na2U121	0.0004(17)	0
Na2U131	0	0
Na2U231	-0.00027(17)	0
Na2U112	0(3)	0
Na2U222	0.0015(2)	0
Na2U332	0.0007(3)	0
Na2U122	0	0
Na2U132	0.0006(2)	0
Na2U232	0	0
Na3U111	0	0
Na3U221	0	0
Na3U331	0	0
Na3U121	0.00441(15)	0.00035(14)
Na3U131	0	0
Na3U231	0.00155(16)	-0.00157(15)
Na3U112	0.0005(2)	0.0005(2)
Na3U222	0.00302(18)	0.00111(18)
Na3U332	0.0004(2)	-0.0005(2)
Na3U122	0	0
Na3U132	0.00053(19)	-0.00017(19)
Na3U232	0	0
O1U111	-0.0072(3)	-0.0036(3)
O1U221	0.0017(2)	0.0027(2)
O1U331	0.0013(3)	0.0019(3)
O1U121	-0.0003(18)	-0.00305(18)
O1U131	-0.001(3)	-0.0014(3)
O1U231	-0.00233(18)	-0.00124(18)
O1U112	0.002(3)	-0.0043(3)
O1U222	0.00276(19)	-0.00197(19)
O1U332	-0.0026(3)	-0.0049(3)
O1U122	-0.00256(19)	0.00282(18)
O1U132	-0.0001(2)	-0.0039(2)
O1U232	-0.00166(19)	0.00191(19)
O1U113	-0.0017(3)	0.0016(3)
O1U223	0.0015(2)	-0.0002(2)
O1U333	0.0005(4)	-0.0004(4)
O1U123	-0.0007(2)	0(2)
O1U133	-0.0003(3)	-0.0003(3)
O1U233	-0.0002(2)	0.0012(2)
O2U111	0	0
O2U221	0	0
O2U331	0	0
O2U121	-0.0018(2)	0.0057(2)
O2U131	0	0
O2U231	0(3)	0.0035(3)
O2U112	-0.0016(3)	-0.0011(3)
O2U222	0.0007(3)	-0.0034(3)
O2U332	-0.0007(4)	-0.0016(4)
O2U122	0	0
O2U132	-0.0012(3)	-0.0009(3)
O2U232	0	0
O2U113	0	0
O2U223	0	0
O2U333	0	0
O2U123	0.0021(3)	0.0006(3)
O2U133	0	0
O2U233	0.0013(3)	0.0002(3)