B-IncStrDB

Crystal structure of the incommensurate modulated high-pressure phase of the potassium guaninate monohydrate

Authors:

Gaydamaka, A. A.; Rashchenko, S. V.

Journal:

Acta Crystallographica Section B 80 676-681 (2024)

DOI:

https://doi.org/10.1107/S2052520624008710

B-IncStrDB ID: vdAkgjwbiAD Entry date: 2024-09-24 Last revision: 2024-12-04

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I

Chemical data

Full Name: potassium{2-amino-6-oxo-1-hydro-purine-7(9)-ide/2-amino-6-oxo-7-hydro-purine-1(3)-ide}monohydrate [ Help ]

Common Name: potassium{2-amino-6-oxo-1-hydro-purine-7(9)-ide/2-amino-6-oxo-7-hydro-purine-1(3)-ide}monohydrate [ Help ]

Formula moiety: C10 H2 K2 N10 O4 [ Help ]

Structural Formula Sum: C10 H2 K2 N10 O4 [ Help ]

Formula weight: 404.4 Da [ Help ]

Absolute configuration: . [ Help ]

Crystallographic data and experimental details

Crystal system: monoclinic [ Help ]

Superspace group name: C2/c(α0γ)00 [ 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+1/2,-x4
3	-x1,-x2,-x3,-x4
4	x1,-x2,x3+1/2,x4
5	x1+1/2,x2+1/2,x3,x4
6	-x1+1/2,x2+1/2,-x3+1/2,-x4
7	-x1+1/2,-x2+1/2,-x3,-x4
8	x1+1/2,-x2+1/2,x3+1/2,x4

a: 34.434(6) Å [ Help ]

b: 3.41097(10) Å [ Help ]

c: 28.253(9) Å [ Help ]

α: 90 ° [ Help ]

β: 126.49(4) ° [ Help ]

γ: 90 ° [ Help ]

Volume: 2668.0(17) Å³ [ Help ]

Modulation dimension: 1 [ Help ]

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

Wave vector id	q_x	q_y	q_z
1	0.637000	0.000000	0.080200

Z: 8 [ Help ]

Cell determination reflection Nb.: 3874 [ Help ]

θ(min) for cell determination: 1.47 ° [ Help ]

θ(max) for cell determination: 25.6 ° [ Help ]

Cell measurement temperature: 293 K [ Help ]

μ: 0.762 mm^-1 [ Help ]

Absorption correction type: none [ Help ]

Refinement details

Total nb. of reflections: 4620 [ Help ]

Nb. of observed reflections: 2650 [ Help ]

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

Refinement based on: Fsqd [ Help ]

R(obs): 0.2119 [ Help ]

wR(obs): 0.3762 [ Help ]

R(all): 0.2868 [ Help ]

wR(all): 0.3914 [ Help ]

S(all): 6.1716 [ Help ]

S(obs): 7.9005 [ Help ]

Nb. of reflections: 4620 [ Help ]

Nb. of parameters: 123 [ Help ]

Number of restraints: 0 [ Help ]

Number of constraints: 37 [ Help ]

Weighting scheme: sigma [ Help ]

Weighting scheme remarks: calc w=1/[σ²(Fo²)+(0.02P)²+0.0000P] where P=(Fo²+2Fc²)/3 [ Help ]

Refinement of hydrogen atoms: constr [ Help ]

Δ/σ(max): 0.0152 [ Help ]

Δ/σ(mean): 0.0030 [ Help ]

Δρ(max): 1.29 e_Å^-3 [ Help ]

Δρ(min): -0.91 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
K13	K	0.49931(18)	0.0927(13)	0.9150(4)	Uiso	0.0099(13)	8	0.268	d	.	.	.
K11	K	0.49493(18)	0.1602(12)	0.9192(4)	Uiso	0.0271(13)	8	0.356	d	.	.	.
K12	K	0.49177(17)	0.2033(11)	0.9295(3)	Uiso	0.0232(13)	8	0.376	d	.	.	.
O23w	O	0.4541(5)	-0.402(3)	0.9395(10)	Uiso	0.005(4)	8	0.268	d	.	.	.
O21w	O	0.4540(5)	-0.330(3)	0.9491(9)	Uiso	0.022(4)	8	0.356	d	.	.	.
O22w	O	0.4494(5)	-0.282(3)	0.9568(9)	Uiso	0.022(4)	8	0.376	d	.	.	.
K23	K	0.25928(19)	0.5358(13)	0.5718(4)	Uiso	0.0120(14)	8	0.268	d	.	.	.
K21	K	0.25312(16)	0.3584(12)	0.5590(3)	Uiso	0.0192(12)	8	0.356	d	.	.	.
K22	K	0.24712(16)	0.1354(12)	0.5681(3)	Uiso	0.0234(12)	8	0.376	d	.	.	.
O33w	O	0.2234(6)	0.240(4)	0.6378(11)	Uiso	0.020(4)	8	0.268	d	.	.	.
O31w	O	0.2317(5)	0.125(4)	0.6427(10)	Uiso	0.035(4)	8	0.356	d	.	.	.
O32w	O	0.2299(5)	0.368(4)	0.6559(10)	Uiso	0.032(4)	8	0.376	d	.	.	.
C8a	C	0.1209(4)	0.660(3)	0.5456(8)	Uiso	0.030(3)	8	0.376	d	.	.	.
N9a	N	0.0799(6)	0.814(4)	0.4952(11)	Uiso	0.018(2)	8	0.376	d	.	.	.
C5a	C	0.1392(6)	0.728(5)	0.4817(11)	Uiso	0.010(2)	8	0.376	d	.	.	.
C6a	C	0.1578(7)	0.731(5)	0.4512(12)	Uiso	0.010(2)	8	0.376	d	.	.	.
C2a	C	0.0821(7)	1.017(5)	0.3747(12)	Uiso	0.011(2)	8	0.376	d	.	.	.
C4a	C	0.0922(6)	0.851(4)	0.4575(12)	Uiso	0.013(2)	8	0.376	d	.	.	.
N7a	N	0.1572(6)	0.603(4)	0.5413(11)	Uiso	0.025(2)	8	0.376	d	.	.	.
N1a	N	0.1284(7)	0.879(5)	0.3934(11)	Uiso	0.0097(16)	8	0.376	d	.	.	.
N3a	N	0.0629(7)	1.012(5)	0.4003(11)	Uiso	0.0136(19)	8	0.376	d	.	.	.
N2a	N	0.0566(7)	1.169(5)	0.3188(11)	Uiso	0.0120(17)	8	0.376	d	.	.	.
O1a	O	0.1999(7)	0.614(5)	0.4693(11)	Uiso	0.0165(15)	8	0.376	d	.	.	.
H1C8a	H	0.123112	0.599354	0.580311	Uiso	0.0357	8	0.376	d	.	.	.
C8b	C	0.1265(8)	0.750(6)	0.5339(9)	Uiso	0.030(3)	8	0.356	d	.	.	.
N9b	N	0.0848(9)	0.908(7)	0.4850(13)	Uiso	0.018(2)	8	0.356	d	.	.	.
C5b	C	0.1448(8)	0.904(6)	0.4719(11)	Uiso	0.010(2)	8	0.356	d	.	.	.
C6b	C	0.1636(8)	0.959(6)	0.4421(12)	Uiso	0.010(2)	8	0.356	d	.	.	.
C2b	C	0.0863(8)	1.234(6)	0.3680(12)	Uiso	0.011(2)	8	0.356	d	.	.	.
C4b	C	0.0971(8)	0.997(6)	0.4483(12)	Uiso	0.013(2)	8	0.356	d	.	.	.
N7b	N	0.1633(8)	0.739(6)	0.5298(12)	Uiso	0.025(2)	8	0.356	d	.	.	.
N1b	N	0.1335(8)	1.130(6)	0.3859(11)	Uiso	0.0097(16)	8	0.356	d	.	.	.
N3b	N	0.0670(8)	1.181(6)	0.3929(12)	Uiso	0.0136(19)	8	0.356	d	.	.	.
N2b	N	0.0601(8)	1.413(6)	0.3138(12)	Uiso	0.0120(17)	8	0.356	d	.	.	.
O1b	O	0.2064(8)	0.872(6)	0.4595(12)	Uiso	0.0165(15)	8	0.356	d	.	.	.
H1C8b	H	0.128953	0.657004	0.567706	Uiso	0.0357	8	0.356	d	.	.	.
C8c	C	0.1199(9)	0.681(7)	0.5479(10)	Uiso	0.030(3)	8	0.268	d	.	.	.
N9c	N	0.0767(10)	0.796(8)	0.4965(13)	Uiso	0.018(2)	8	0.268	d	.	.	.
C5c	C	0.1395(8)	0.917(7)	0.4902(11)	Uiso	0.010(2)	8	0.268	d	.	.	.
C6c	C	0.1595(8)	1.031(6)	0.4637(12)	Uiso	0.010(2)	8	0.268	d	.	.	.
C2c	C	0.0789(8)	1.213(7)	0.3842(12)	Uiso	0.011(2)	8	0.268	d	.	.	.
C4c	C	0.0899(9)	0.936(7)	0.4626(12)	Uiso	0.013(2)	8	0.268	d	.	.	.
N7c	N	0.1583(9)	0.745(7)	0.5478(12)	Uiso	0.025(2)	8	0.268	d	.	.	.
N1c	N	0.1286(8)	1.187(6)	0.4065(11)	Uiso	0.0097(16)	8	0.268	d	.	.	.
N3c	N	0.0585(8)	1.105(7)	0.4061(12)	Uiso	0.0136(19)	8	0.268	d	.	.	.
N2c	N	0.0516(9)	1.382(7)	0.3294(11)	Uiso	0.0120(17)	8	0.268	d	.	.	.
O1c	O	0.2043(8)	1.014(7)	0.4850(12)	Uiso	0.0165(15)	8	0.268	d	.	.	.
H1C8c	H	0.122193	0.567525	0.580577	Uiso	0.0357	8	0.268	d	.	.	.
C8d	C	0.3218(7)	0.069(15)	0.8154(11)	Uiso	0.030(3)	8	0.376	d	.	.	.
N9d	N	0.3713(8)	0.022(12)	0.8503(13)	Uiso	0.018(2)	8	0.376	d	.	.	.
C5d	C	0.3389(7)	-0.151(10)	0.7545(13)	Uiso	0.010(2)	8	0.376	d	.	.	.
C6d	C	0.3403(7)	-0.267(8)	0.7101(13)	Uiso	0.010(2)	8	0.376	d	.	.	.
C2d	C	0.4252(7)	-0.333(7)	0.7850(13)	Uiso	0.011(2)	8	0.376	d	.	.	.
C4d	C	0.3804(8)	-0.110(9)	0.8121(13)	Uiso	0.013(2)	8	0.376	d	.	.	.
N7d	N	0.3002(8)	-0.027(15)	0.7588(13)	Uiso	0.025(2)	8	0.376	d	.	.	.
N1d	N	0.3857(7)	-0.363(6)	0.7240(13)	Uiso	0.0097(16)	8	0.376	d	.	.	.
N3d	N	0.4260(7)	-0.219(7)	0.8271(12)	Uiso	0.0136(19)	8	0.376	d	.	.	.
N2d	N	0.4677(7)	-0.446(9)	0.7950(13)	Uiso	0.0120(17)	8	0.376	d	.	.	.
O1d	O	0.3043(7)	-0.302(9)	0.6559(13)	Uiso	0.0165(15)	8	0.376	d	.	.	.
H1C8d	H	0.304518	0.162366	0.830057	Uiso	0.0357	8	0.376	d	.	.	.
C8e	C	0.3229(9)	-0.06(3)	0.7952(12)	Uiso	0.030(3)	8	0.268	d	.	.	.
N9e	N	0.3699(9)	-0.20(2)	0.8316(13)	Uiso	0.018(2)	8	0.268	d	.	.	.
C5e	C	0.3482(8)	-0.093(16)	0.7379(13)	Uiso	0.010(2)	8	0.268	d	.	.	.
C6e	C	0.3554(8)	-0.076(11)	0.6962(13)	Uiso	0.010(2)	8	0.268	d	.	.	.
C2e	C	0.4337(9)	-0.330(6)	0.7714(13)	Uiso	0.011(2)	8	0.268	d	.	.	.
C4e	C	0.3842(9)	-0.209(14)	0.7956(13)	Uiso	0.013(2)	8	0.268	d	.	.	.
N7e	N	0.3074(10)	0.00(3)	0.7397(13)	Uiso	0.025(2)	8	0.268	d	.	.	.
N1e	N	0.4008(7)	-0.195(6)	0.7120(13)	Uiso	0.0097(16)	8	0.268	d	.	.	.
N3e	N	0.4293(9)	-0.342(7)	0.8117(12)	Uiso	0.0136(19)	8	0.268	d	.	.	.
N2e	N	0.4763(10)	-0.455(13)	0.7824(13)	Uiso	0.0120(17)	8	0.268	d	.	.	.
O1e	O	0.3251(10)	0.037(13)	0.6429(12)	Uiso	0.0165(15)	8	0.268	d	.	.	.
H1C8e	H	0.303085	-0.021569	0.808334	Uiso	0.0357	8	0.268	d	.	.	.
C8f	C	0.3195(13)	-0.57(3)	0.8018(11)	Uiso	0.030(3)	8	0.356	d	.	.	.
N9f	N	0.3691(13)	-0.53(2)	0.8387(12)	Uiso	0.018(2)	8	0.356	d	.	.	.
C5f	C	0.3400(9)	-0.354(17)	0.7442(12)	Uiso	0.010(2)	8	0.356	d	.	.	.
C6f	C	0.3432(7)	-0.216(12)	0.7021(12)	Uiso	0.010(2)	8	0.356	d	.	.	.
C2f	C	0.4282(8)	-0.211(8)	0.7784(13)	Uiso	0.011(2)	8	0.356	d	.	.	.
C4f	C	0.3803(10)	-0.400(13)	0.8025(12)	Uiso	0.013(2)	8	0.356	d	.	.	.
N7f	N	0.2998(11)	-0.47(3)	0.7457(12)	Uiso	0.025(2)	8	0.356	d	.	.	.
N1f	N	0.3896(7)	-0.131(7)	0.7183(12)	Uiso	0.0097(16)	8	0.356	d	.	.	.
N3f	N	0.4272(9)	-0.328(7)	0.8191(12)	Uiso	0.0136(19)	8	0.356	d	.	.	.
N2f	N	0.4723(7)	-0.135(15)	0.7900(13)	Uiso	0.0120(17)	8	0.356	d	.	.	.
O1f	O	0.3082(7)	-0.154(15)	0.6480(12)	Uiso	0.0165(15)	8	0.356	d	.	.	.
H1C8f	H	0.300881	-0.66021	0.814918	Uiso	0.0357	8	0.356	d	.	.	.

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

Occupation crenel coefficients: (Show/hide table) [ Help ]

Atom site label	Center (x0)	Width
K13	0.19383(17)	0.268
K11	0.5034(2)	0.356
K12	0.8682(3)	0.376
O23w	0.1670(3)	0.268
O21w	0.4797(4)	0.356
O22w	0.8434(4)	0.376
K23	0.0134	0.268
K21	0.32046(16)	0.356
K22	0.6834(2)	0.376
O33w	-0.0041(4)	0.268
O31w	0.3135(4)	0.356
O32w	0.6794(4)	0.376
C8a	0.6011	0.376
N9a	0.571	0.376
C5a	0.6077	0.376
C6a	0.6171	0.376
C2a	0.5627	0.376
C4a	0.5758	0.376
N7a	0.624	0.376
N1a	0.5937	0.376
N3a	0.5526	0.376
N2a	0.542	0.376
O1a	0.6453	0.376
H1C8a	0.6053	0.376
C8b	0.2378	0.356
N9b	0.2073	0.356
C5b	0.2445	0.356
C6b	0.254	0.356
C2b	0.1989	0.356
C4b	0.2122	0.356
N7b	0.2609	0.356
N1b	0.2304	0.356
N3b	0.1886	0.356
N2b	0.1778	0.356
O1b	0.2827	0.356
H1C8b	0.2421	0.356
C8c	-0.0773	0.268
N9c	-0.1089	0.268
C5c	-0.0695	0.268
C6c	-0.0588	0.268
C2c	-0.1165	0.268
C4c	-0.1033	0.268
N7c	-0.0529	0.268
N1c	-0.0831	0.268
N3c	-0.1278	0.268
N2c	-0.1383	0.268
O1c	-0.0286	0.268
H1C8c	-0.0732	0.268
C8d	0.7508	0.376
N9d	0.7851	0.376
C5d	0.7568	0.376
C6d	0.7541	0.376
C2d	0.8142	0.376
C4d	0.7878	0.376
N7d	0.7325	0.376
N1d	0.7841	0.376
N3d	0.8181	0.376
N2d	0.8421	0.376
O1d	0.7268	0.376
H1C8d	0.7409	0.376
C8e	0.0718	0.268
N9e	0.1047	0.268
C5e	0.0834	0.268
C6e	0.0846	0.268
C2e	0.1405	0.268
C4e	0.1109	0.268
N7e	0.0575	0.268
N1e	0.1148	0.268
N3e	0.141	0.268
N2e	0.1685	0.268
O1e	0.061	0.268
H1C8e	0.0603	0.268
C8f	0.3822	0.356
N9f	0.4168	0.356
C5f	0.3907	0.356
C6f	0.3893	0.356
C2f	0.4496	0.356
C4f	0.421	0.356
N7f	0.3652	0.356
N1f	0.4202	0.356
N3f	0.4522	0.356
N2f	0.4786	0.356
O1f	0.3627	0.356
H1C8f	0.3714	0.356