Table 1. Crystallographic data of selected structure refinements.

Observed reflections: F ² > 3σ(F ²).

Phase	I	I	I	II	III
T (K)	298 (2nd)	298	210	90	40
Crystal data
Formula	Na(C7H4NO3S)(15/8)H2O
Formula weight (g mol−1)	238.94
Crystal system	Monoclinic	Monoclinic	Monoclinic	Monoclinic	Triclinic
Superspace group	C2/c(0σ20)s0	C2/c(0σ20)s0	C2/c(0σ20)s0	C2/c(0σ20)s0	C 1(σ1σ2σ3)0
q, t 0	, 0	, 0	, 0	, 0	, 0
a (Å)	18.74881(2)	18.74705(8)	18.67047(5)	18.59790(4)	18.57290(10)
b (Å)	7.15262(4)	7.15189(8)	7.12303(9)	7.09217(5)	7.08190(10)
c (Å)	29.18116(4)	29.18066(11)	29.12916(10)	29.07311(5)	29.02330(10)
α (°)	90	90	90	90	89.9808(13)
β (°)	93.77247(5)	93.77227(9)	93.66445(5)	93.58190(6)	93.51100(10)
γ (°)	90	90	90	90	89.9763(14)
V (Å3)	3904.80(2)	3903.97(4)	3865.98(4)	3827.25(3)	3810.31(6)
Z, Z′	16, 2	16, 2	16, 2	16, 2	16, 4
F(000)	1934	1934	1934	1934	1934
Dx (g cm−3)	1.6001	1.6004	1.6161	1.6325	1.6397
μ (mm−1)	0.143	0.143	0.144	0.146	0.147
Measured reflections	219920	219580	217545	215114	214582
[sin(θ)/λ]max (Å−1)	0.75	0.75	0.75	0.75	0.75
Unique reflections	53543	53580	53016	52326	52280
Observed reflections	23243	26775	30241	35261	34261
R int (obs.)	0.0368	0.0388	0.0401	0.0367	0.0657
Refinement
Refinement method	Full-matrix least-squares on F
No. of parameters	1702	1702	1702	1702	2045
R 1 (obs.)	0.0548	0.0539	0.0518	0.0486	0.0582
wR (all)	0.0567	0.0563	0.0544	0.0534	0.0610
GoF (all)	1.74	1.95	2.04	2.32	2.49
(obs.)	0.0472	0.0498	0.0458	0.0434	0.0544
(obs.)	0.0521	0.0504	0.0486	0.0460	0.0564
(obs.)	0.0583	0.0565	0.0545	0.0511	0.0597
(obs.)	0.0575	0.0557	0.0545	0.0502	0.0595
(obs.)	0.0727	0.0677	0.0640	0.0593	0.0655
H-atom treatment	H-atom parameters constrained	H-atom parameters constrained	H-atom parameters constrained	H-atom parameters constrained	H-atom parameters constrained
Weighting scheme
Δρmax (Å−3)	1.10	0.86	1.42	2.18	0.85
Δρmin (Å−3)	−1.03	−0.91	−1.34	−1.83	−0.92