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NaRb2(NO3)3 nitrate is the only inter­mediate compound in the system NaNO3 + RbNO3. It has, according to a thermal study, three allotropic forms. The structure of the low-temperature form is presented.

Supporting information

cif

Crystallographic Information File (CIF) https://doi.org/10.1107/S2056989015006532/vn2090sup1.cif
Contains datablocks global, I

hkl

Structure factor file (CIF format) https://doi.org/10.1107/S2056989015006532/vn2090Isup2.hkl
Contains datablock I

CCDC reference: 1004334

Key indicators

  • Single-crystal X-ray study
  • T = 293 K
  • Mean [sigma](O-N) = 0.008 Å
  • R factor = 0.024
  • wR factor = 0.062
  • Data-to-parameter ratio = 8.8

checkCIF/PLATON results

No syntax errors found



Alert level B PLAT915_ALERT_3_B Low Friedel Pair Coverage ...................... 11 %
Alert level C PLAT090_ALERT_3_C Poor Data / Parameter Ratio (Zmax > 18) ........ 7.96 Note PLAT242_ALERT_2_C Low Ueq as Compared to Neighbors for ..... N1 Check PLAT242_ALERT_2_C Low Ueq as Compared to Neighbors for ..... N2 Check
Alert level G PLAT005_ALERT_5_G No _iucr_refine_instructions_details in the CIF Please Do ! PLAT042_ALERT_1_G Calc. and Reported MoietyFormula Strings Differ Please Check PLAT199_ALERT_1_G Reported _cell_measurement_temperature ..... (K) 293 Check PLAT200_ALERT_1_G Reported _diffrn_ambient_temperature ..... (K) 293 Check PLAT304_ALERT_4_G Non-Integer Number of Atoms ( 0.50) in Resd. # 4 Check PLAT304_ALERT_4_G Non-Integer Number of Atoms ( 0.50) in Resd. # 5 Check PLAT304_ALERT_4_G Non-Integer Number of Atoms ( 0.50) in Resd. # 6 Check
0 ALERT level A = Most likely a serious problem - resolve or explain 1 ALERT level B = A potentially serious problem, consider carefully 3 ALERT level C = Check. Ensure it is not caused by an omission or oversight 7 ALERT level G = General information/check it is not something unexpected 3 ALERT type 1 CIF construction/syntax error, inconsistent or missing data 2 ALERT type 2 Indicator that the structure model may be wrong or deficient 2 ALERT type 3 Indicator that the structure quality may be low 3 ALERT type 4 Improvement, methodology, query or suggestion 1 ALERT type 5 Informative message, check

Computing details top

Data collection: CAD-4 EXPRESS (Duisenberg, 1992; Macíček & Yordanov, 1992); cell refinement: CAD-4 EXPRESS (Duisenberg, 1992; Macíček & Yordanov, 1992); data reduction: XCAD4 (Harms & Wocadlo, 1995); program(s) used to solve structure: SHELXS97 (Sheldrick, 2008); program(s) used to refine structure: SHELXL97 (Sheldrick, 2008); molecular graphics: DIAMOND (Brandenburg, 2006); software used to prepare material for publication: WinGX (Farrugia, 2012) and publCIF (Westrip, 2010).

Sodium dirubidium trinitrate top
Crystal data top
NaRb2(NO3)3F(000) = 356
Mr = 379.96Dx = 2.685 Mg m3
Orthorhombic, Pmc21Mo Kα radiation, λ = 0.71073 Å
Hall symbol: P 2c -2Cell parameters from 25 reflections
a = 5.327 (5) Åθ = 10–15°
b = 9.079 (4) ŵ = 10.50 mm1
c = 9.718 (6) ÅT = 293 K
V = 470.0 (6) Å3Parallelepiped, white
Z = 20.4 × 0.4 × 0.3 mm
Data collection top
Enraf–Nonius CAD-4
diffractometer
Rint = 0.038
Graphite monochromatorθmax = 28.0°, θmin = 2.2°
ω/2θ scansh = 77
Absorption correction: ψ scan
(North et al., 1968)
k = 111
Tmin = 0.545, Tmax = 0.995l = 112
1474 measured reflections2 standard reflections every 120 reflections
727 independent reflections intensity decay: 4%
662 reflections with I > 2σ(I)
Refinement top
Refinement on F2 w = 1/[σ2(Fo2) + (0.0532P)2]
where P = (Fo2 + 2Fc2)/3
Least-squares matrix: full(Δ/σ)max < 0.001
R[F2 > 2σ(F2)] = 0.024Δρmax = 0.59 e Å3
wR(F2) = 0.062Δρmin = 0.56 e Å3
S = 0.83Extinction correction: (SHELXL97; Sheldrick, 2008)
727 reflectionsExtinction coefficient: 0.036 (3)
83 parametersAbsolute structure: Flack (1983), 63 paires de Friedel
1 restraintAbsolute structure parameter: 0.009 (16)
Special details top

Geometry. All e.s.d.'s (except the e.s.d. in the dihedral angle between two l.s. planes) are estimated using the full covariance matrix. The cell e.s.d.'s are taken into account individually in the estimation of e.s.d.'s in distances, angles and torsion angles; correlations between e.s.d.'s in cell parameters are only used when they are defined by crystal symmetry. An approximate (isotropic) treatment of cell e.s.d.'s is used for estimating e.s.d.'s involving l.s. planes.

Fractional atomic coordinates and isotropic or equivalent isotropic displacement parameters (Å2) top
xyzUiso*/Ueq
Rb10.50.08278 (8)0.33461 (7)0.0293 (2)
Rb20.50.37837 (8)0.66067 (7)0.0312 (2)
Na100.7007 (3)0.6151 (3)0.0329 (8)
N110.0537 (7)0.6267 (7)0.0292 (15)
O110.0580 (6)0.7033 (7)0.0382 (14)
O20.7945 (12)0.1047 (6)0.5920 (7)0.0665 (17)
N200.4139 (7)0.4141 (8)0.0263 (14)
O300.4581 (7)0.5370 (6)0.0374 (14)
O40.2020 (10)0.3901 (5)0.3557 (7)0.0615 (16)
N30.50.2516 (6)0.9835 (7)0.0268 (13)
O50.50.2981 (6)1.1048 (6)0.0391 (14)
O60.7029 (8)0.2278 (5)0.9225 (5)0.0443 (11)
Atomic displacement parameters (Å2) top
U11U22U33U12U13U23
Rb10.0286 (4)0.0330 (4)0.0263 (4)000.0045 (3)
Rb20.0313 (4)0.0257 (3)0.0366 (4)000.0044 (3)
Na10.0323 (15)0.0263 (15)0.0400 (19)000.0054 (13)
N10.037 (3)0.022 (3)0.029 (4)000.006 (3)
O10.045 (3)0.024 (2)0.046 (4)000.005 (2)
O20.066 (3)0.067 (3)0.067 (4)0.032 (3)0.027 (3)0.006 (3)
N20.027 (3)0.023 (3)0.030 (4)000.002 (3)
O30.050 (4)0.033 (3)0.029 (3)000.006 (2)
O40.053 (3)0.062 (3)0.069 (4)0.007 (2)0.032 (3)0.000 (3)
N30.029 (3)0.027 (3)0.025 (3)000.002 (3)
O50.057 (4)0.033 (3)0.027 (3)000.002 (3)
O60.033 (2)0.059 (3)0.041 (3)0.003 (2)0.007 (2)0.007 (2)
Geometric parameters (Å, º) top
Rb1—O22.959 (6)Na1—N3xii2.986 (4)
Rb1—O2i2.959 (6)Na1—N3vi2.986 (4)
Rb1—O1ii2.962 (4)Na1—Rb1viii3.938 (3)
Rb1—O1iii2.962 (4)Na1—Rb1xiii3.938 (3)
Rb1—O5iv2.968 (6)N1—O21.235 (6)
Rb1—O6ii3.138 (5)N1—O2xiv1.235 (6)
Rb1—O6v3.138 (5)N1—O11.258 (9)
Rb1—O4i3.217 (5)N1—Rb1xv3.565 (5)
Rb1—O43.217 (5)N1—Rb1xvi3.565 (5)
Rb1—O2ii3.304 (7)O1—Na1xvii2.352 (6)
Rb1—O2v3.304 (7)O1—Rb1xv2.962 (4)
Rb1—N3ii3.363 (6)O1—Rb1xvi2.962 (4)
Rb2—O5vi2.988 (6)O2—Rb1xvi3.304 (7)
Rb2—O3vii3.010 (4)N2—O4xviii1.236 (6)
Rb2—O33.010 (4)N2—O41.236 (6)
Rb2—O2i3.014 (5)N2—O31.259 (10)
Rb2—O23.014 (5)N2—Rb2xix3.597 (5)
Rb2—O63.084 (5)O3—Rb2xix3.010 (4)
Rb2—O6i3.084 (5)O4—Na1xii2.702 (7)
Rb2—O4viii3.245 (5)O4—Rb2vi3.245 (5)
Rb2—O4ix3.245 (5)N3—O6i1.252 (5)
Rb2—N33.341 (7)N3—O61.252 (5)
Rb2—O4i3.364 (7)N3—O51.252 (10)
Rb2—O43.364 (7)N3—Na1viii2.986 (4)
Na1—O32.330 (6)N3—Na1xiii2.986 (4)
Na1—O1x2.352 (6)N3—Rb1xvi3.363 (6)
Na1—O6xi2.536 (5)O5—Na1viii2.665 (3)
Na1—O6vi2.536 (5)O5—Na1xiii2.665 (3)
Na1—O5xii2.665 (3)O5—Rb1xx2.968 (6)
Na1—O5vi2.665 (3)O5—Rb2viii2.988 (6)
Na1—O4ix2.702 (7)O6—Na1viii2.536 (5)
Na1—O4xiii2.702 (7)O6—Rb1xvi3.138 (5)
O2—Rb1—O2i64.0 (3)O3—Na1—O5vi89.52 (14)
O2—Rb1—O1ii147.78 (18)O1x—Na1—O5vi90.56 (14)
O2i—Rb1—O1ii83.83 (19)O6xi—Na1—O5vi126.5 (2)
O2—Rb1—O1iii83.83 (19)O6vi—Na1—O5vi49.27 (16)
O2i—Rb1—O1iii147.78 (18)O5xii—Na1—O5vi175.6 (3)
O1ii—Rb1—O1iii128.1 (2)O3—Na1—O4ix89.6 (2)
O2—Rb1—O5iv126.29 (15)O1x—Na1—O4ix88.2 (2)
O2i—Rb1—O5iv126.29 (15)O6xi—Na1—O4ix164.85 (17)
O1ii—Rb1—O5iv74.08 (13)O6vi—Na1—O4ix117.92 (15)
O1iii—Rb1—O5iv74.08 (13)O5xii—Na1—O4ix115.6 (2)
O2—Rb1—O6ii90.74 (14)O5vi—Na1—O4ix68.66 (17)
O2i—Rb1—O6ii69.38 (13)O3—Na1—O4xiii89.6 (2)
O1ii—Rb1—O6ii74.89 (14)O1x—Na1—O4xiii88.2 (2)
O1iii—Rb1—O6ii111.03 (13)O6xi—Na1—O4xiii117.92 (15)
O5iv—Rb1—O6ii142.79 (13)O6vi—Na1—O4xiii164.85 (17)
O2—Rb1—O6v69.38 (13)O5xii—Na1—O4xiii68.66 (17)
O2i—Rb1—O6v90.74 (14)O5vi—Na1—O4xiii115.6 (2)
O1ii—Rb1—O6v111.03 (13)O4ix—Na1—O4xiii46.9 (2)
O1iii—Rb1—O6v74.89 (14)O3—Na1—N3xii89.85 (16)
O5iv—Rb1—O6v142.79 (13)O1x—Na1—N3xii91.21 (15)
O6ii—Rb1—O6v40.29 (15)O6xi—Na1—N3xii24.50 (15)
O2—Rb1—O4i68.06 (15)O6vi—Na1—N3xii101.72 (19)
O2i—Rb1—O4i98.60 (16)O5xii—Na1—N3xii24.77 (19)
O1ii—Rb1—O4i122.48 (14)O5vi—Na1—N3xii151.0 (2)
O1iii—Rb1—O4i69.48 (15)O4ix—Na1—N3xii140.35 (18)
O5iv—Rb1—O4i58.44 (13)O4xiii—Na1—N3xii93.42 (17)
O6ii—Rb1—O4i158.76 (14)O3—Na1—N3vi89.85 (16)
O6v—Rb1—O4i126.31 (13)O1x—Na1—N3vi91.21 (15)
O2—Rb1—O498.60 (16)O6xi—Na1—N3vi101.72 (19)
O2i—Rb1—O468.06 (15)O6vi—Na1—N3vi24.50 (15)
O1ii—Rb1—O469.48 (15)O5xii—Na1—N3vi151.0 (2)
O1iii—Rb1—O4122.48 (14)O5vi—Na1—N3vi24.77 (19)
O5iv—Rb1—O458.44 (13)O4ix—Na1—N3vi93.42 (17)
O6ii—Rb1—O4126.31 (13)O4xiii—Na1—N3vi140.35 (18)
O6v—Rb1—O4158.76 (14)N3xii—Na1—N3vi126.2 (3)
O4i—Rb1—O459.1 (2)O3—Na1—Rb1viii130.42 (10)
O2—Rb1—O2ii152.81 (8)O1x—Na1—Rb1viii48.53 (8)
O2i—Rb1—O2ii112.71 (17)O6xi—Na1—Rb1viii133.97 (16)
O1ii—Rb1—O2ii39.33 (14)O6vi—Na1—Rb1viii81.38 (12)
O1iii—Rb1—O2ii94.61 (15)O5xii—Na1—Rb1viii133.96 (17)
O5iv—Rb1—O2ii78.59 (14)O5vi—Na1—Rb1viii48.89 (14)
O6ii—Rb1—O2ii64.39 (14)O4ix—Na1—Rb1viii54.16 (11)
O6v—Rb1—O2ii83.97 (13)O4xiii—Na1—Rb1viii87.31 (14)
O4i—Rb1—O2ii136.59 (15)N3xii—Na1—Rb1viii139.72 (15)
O4—Rb1—O2ii104.94 (15)N3vi—Na1—Rb1viii63.67 (13)
O2—Rb1—O2v112.71 (17)O3—Na1—Rb1xiii130.42 (10)
O2i—Rb1—O2v152.81 (8)O1x—Na1—Rb1xiii48.53 (8)
O1ii—Rb1—O2v94.61 (15)O6xi—Na1—Rb1xiii81.38 (12)
O1iii—Rb1—O2v39.33 (14)O6vi—Na1—Rb1xiii133.97 (15)
O5iv—Rb1—O2v78.59 (14)O5xii—Na1—Rb1xiii48.89 (14)
O6ii—Rb1—O2v83.97 (13)O5vi—Na1—Rb1xiii133.96 (17)
O6v—Rb1—O2v64.39 (14)O4ix—Na1—Rb1xiii87.31 (14)
O4i—Rb1—O2v104.94 (15)O4xiii—Na1—Rb1xiii54.16 (11)
O4—Rb1—O2v136.59 (15)N3xii—Na1—Rb1xiii63.67 (13)
O2ii—Rb1—O2v56.70 (19)N3vi—Na1—Rb1xiii139.72 (15)
O2—Rb1—N3ii72.37 (15)Rb1viii—Na1—Rb1xiii85.12 (9)
O2i—Rb1—N3ii72.37 (15)O2—N1—O2xiv124.8 (8)
O1ii—Rb1—N3ii96.71 (12)O2—N1—O1117.6 (4)
O1iii—Rb1—N3ii96.71 (12)O2xiv—N1—O1117.6 (4)
O5iv—Rb1—N3ii156.66 (15)O2—N1—Rb1xv161.2 (5)
O6ii—Rb1—N3ii21.85 (9)O2xiv—N1—Rb1xv67.9 (4)
O6v—Rb1—N3ii21.85 (9)O1—N1—Rb1xv52.02 (16)
O4i—Rb1—N3ii139.09 (12)O2—N1—Rb1xvi67.9 (4)
O4—Rb1—N3ii139.09 (12)O2xiv—N1—Rb1xvi161.2 (5)
O2ii—Rb1—N3ii80.91 (15)O1—N1—Rb1xvi52.02 (16)
O2v—Rb1—N3ii80.91 (15)Rb1xv—N1—Rb1xvi96.68 (18)
O5vi—Rb2—O3vii72.01 (12)N1—O1—Na1xvii122.4 (5)
O5vi—Rb2—O372.01 (12)N1—O1—Rb1xv108.42 (16)
O3vii—Rb2—O3124.4 (2)Na1xvii—O1—Rb1xv94.95 (12)
O5vi—Rb2—O2i140.40 (15)N1—O1—Rb1xvi108.42 (16)
O3vii—Rb2—O2i124.77 (16)Na1xvii—O1—Rb1xvi94.95 (12)
O3—Rb2—O2i69.46 (17)Rb1xv—O1—Rb1xvi128.1 (2)
O5vi—Rb2—O2140.40 (15)N1—O2—Rb1132.5 (5)
O3vii—Rb2—O269.46 (17)N1—O2—Rb2135.2 (5)
O3—Rb2—O2124.77 (16)Rb1—O2—Rb288.08 (14)
O2i—Rb2—O262.7 (2)N1—O2—Rb1xvi91.9 (4)
O5vi—Rb2—O6125.87 (14)Rb1—O2—Rb1xvi108.5 (2)
O3vii—Rb2—O697.23 (14)Rb2—O2—Rb1xvi91.11 (18)
O3—Rb2—O6138.26 (14)O4xviii—N2—O4121.1 (9)
O2i—Rb2—O689.98 (15)O4xviii—N2—O3119.4 (4)
O2—Rb2—O668.58 (15)O4—N2—O3119.4 (4)
O5vi—Rb2—O6i125.87 (14)O4xviii—N2—Rb2159.2 (5)
O3vii—Rb2—O6i138.26 (13)O4—N2—Rb269.2 (4)
O3—Rb2—O6i97.23 (14)O3—N2—Rb252.92 (18)
O2i—Rb2—O6i68.58 (15)O4xviii—N2—Rb2xix69.2 (4)
O2—Rb2—O6i89.98 (15)O4—N2—Rb2xix159.3 (5)
O6—Rb2—O6i41.04 (16)O3—N2—Rb2xix52.92 (18)
O5vi—Rb2—O4viii57.95 (13)Rb2—N2—Rb2xix95.54 (18)
O3vii—Rb2—O4viii69.19 (16)N2—O3—Na1127.6 (5)
O3—Rb2—O4viii120.69 (15)N2—O3—Rb2107.6 (2)
O2i—Rb2—O4viii156.66 (17)Na1—O3—Rb295.57 (15)
O2—Rb2—O4viii114.13 (14)N2—O3—Rb2xix107.6 (2)
O6—Rb2—O4viii68.52 (13)Na1—O3—Rb2xix95.57 (15)
O6i—Rb2—O4viii88.67 (15)Rb2—O3—Rb2xix124.4 (2)
O5vi—Rb2—O4ix57.95 (13)N2—O4—Na1xii96.0 (5)
O3vii—Rb2—O4ix120.69 (15)N2—O4—Rb1127.6 (4)
O3—Rb2—O4ix69.19 (16)Na1xii—O4—Rb182.92 (15)
O2i—Rb2—O4ix114.13 (14)N2—O4—Rb2vi125.5 (4)
O2—Rb2—O4ix156.66 (17)Na1xii—O4—Rb2vi83.53 (17)
O6—Rb2—O4ix88.67 (15)Rb1—O4—Rb2vi106.46 (15)
O6i—Rb2—O4ix68.52 (13)N2—O4—Rb290.7 (4)
O4viii—Rb2—O4ix58.6 (2)Na1xii—O4—Rb2160.12 (19)
O5vi—Rb2—N3120.62 (15)Rb1—O4—Rb278.21 (13)
O3vii—Rb2—N3117.24 (11)Rb2vi—O4—Rb2107.71 (17)
O3—Rb2—N3117.24 (11)O6i—N3—O6119.5 (7)
O2i—Rb2—N385.64 (15)O6i—N3—O5120.3 (3)
O2—Rb2—N385.64 (15)O6—N3—O5120.3 (3)
O6—Rb2—N322.00 (9)O6i—N3—Na1viii176.6 (4)
O6i—Rb2—N322.00 (9)O6—N3—Na1viii57.2 (3)
O4viii—Rb2—N371.02 (15)O5—N3—Na1viii63.11 (13)
O4ix—Rb2—N371.02 (14)O6i—N3—Na1xiii57.2 (3)
O5vi—Rb2—O4i78.96 (13)O6—N3—Na1xiii176.6 (4)
O3vii—Rb2—O4i39.02 (14)O5—N3—Na1xiii63.11 (13)
O3—Rb2—O4i93.33 (15)Na1viii—N3—Na1xiii126.2 (3)
O2i—Rb2—O4i94.40 (14)O6i—N3—Rb267.3 (4)
O2—Rb2—O4i65.50 (16)O6—N3—Rb267.3 (4)
O6—Rb2—O4i125.14 (12)O5—N3—Rb2140.2 (4)
O6i—Rb2—O4i155.01 (12)Na1viii—N3—Rb2110.63 (14)
O4viii—Rb2—O4i105.26 (15)Na1xiii—N3—Rb2110.63 (14)
O4ix—Rb2—O4i136.46 (9)O6i—N3—Rb1xvi68.9 (3)
N3—Rb2—O4i146.94 (11)O6—N3—Rb1xvi68.9 (3)
O5vi—Rb2—O478.96 (13)O5—N3—Rb1xvi135.1 (5)
O3vii—Rb2—O493.33 (15)Na1viii—N3—Rb1xvi108.37 (13)
O3—Rb2—O439.02 (14)Na1xiii—N3—Rb1xvi108.37 (13)
O2i—Rb2—O465.50 (16)Rb2—N3—Rb1xvi84.67 (16)
O2—Rb2—O494.40 (14)N3—O5—Na1viii92.12 (15)
O6—Rb2—O4155.01 (12)N3—O5—Na1xiii92.12 (15)
O6i—Rb2—O4125.14 (12)Na1viii—O5—Na1xiii175.6 (3)
O4viii—Rb2—O4136.46 (9)N3—O5—Rb1xx119.1 (4)
O4ix—Rb2—O4105.26 (14)Na1viii—O5—Rb1xx88.53 (15)
N3—Rb2—O4146.94 (11)Na1xiii—O5—Rb1xx88.53 (15)
O4i—Rb2—O456.31 (18)N3—O5—Rb2viii120.2 (5)
O3—Na1—O1x177.7 (3)Na1viii—O5—Rb2viii89.37 (14)
O3—Na1—O6xi90.1 (2)Na1xiii—O5—Rb2viii89.37 (14)
O1x—Na1—O6xi91.76 (19)Rb1xx—O5—Rb2viii120.7 (2)
O3—Na1—O6vi90.1 (2)N3—O6—Na1viii98.3 (4)
O1x—Na1—O6vi91.76 (19)N3—O6—Rb290.7 (4)
O6xi—Na1—O6vi77.2 (2)Na1viii—O6—Rb2135.6 (2)
O3—Na1—O5xii89.52 (14)N3—O6—Rb1xvi89.2 (4)
O1x—Na1—O5xii90.56 (14)Na1viii—O6—Rb1xvi130.22 (19)
O6xi—Na1—O5xii49.27 (16)Rb2—O6—Rb1xvi93.04 (12)
O6vi—Na1—O5xii126.5 (2)
Symmetry codes: (i) x+1, y, z; (ii) x+1, y, z1/2; (iii) x+2, y, z1/2; (iv) x, y, z1; (v) x, y, z1/2; (vi) x+1, y+1, z1/2; (vii) x+1, y, z; (viii) x+1, y+1, z+1/2; (ix) x, y+1, z+1/2; (x) x1, y+1, z; (xi) x1, y+1, z1/2; (xii) x, y+1, z1/2; (xiii) x, y+1, z+1/2; (xiv) x+2, y, z; (xv) x+2, y, z+1/2; (xvi) x+1, y, z+1/2; (xvii) x+1, y1, z; (xviii) x, y, z; (xix) x1, y, z; (xx) x, y, z+1.
 

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