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Cadmium phosphite, CdHPO3, was obtained by mild hydro­thermal synthesis. The construction of the three-dimensional framework structure may be viewed as an assembly of distorted CdO6 octa­hedra and HPO3 tetra­hedra which leads to the formation of channels along [001]. The crystal structure is isotypic with CdSO3-III and is a new example of the stereochemical equivalence of the P-bonded H atom in HPO32- and the electron lone pair in XO32- oxoanions (X = SIV or SeIV).

Supporting information

cif

Crystallographic Information File (CIF) https://doi.org/10.1107/S1600536807010483/wm2081sup1.cif
Contains datablocks global, I

hkl

Structure factor file (CIF format) https://doi.org/10.1107/S1600536807010483/wm2081Isup2.hkl
Contains datablock I

Key indicators

  • Single-crystal X-ray study
  • T = 293 K
  • Mean [sigma](P-O) = 0.003 Å
  • R factor = 0.027
  • wR factor = 0.067
  • Data-to-parameter ratio = 13.9

checkCIF/PLATON results

No syntax errors found



Alert level B PLAT430_ALERT_2_B Short Inter D...A Contact O2 .. O3 .. 2.80 Ang.
Alert level C PLAT041_ALERT_1_C Calc. and Rep. SumFormula Strings Differ .... ? PLAT045_ALERT_1_C Calculated and Reported Z Differ by ............ 0.11 Ratio
Alert level G PLAT199_ALERT_1_G Check the Reported _cell_measurement_temperature 293 K PLAT200_ALERT_1_G Check the Reported _diffrn_ambient_temperature . 293 K
0 ALERT level A = In general: serious problem 1 ALERT level B = Potentially serious problem 2 ALERT level C = Check and explain 2 ALERT level G = General alerts; check 4 ALERT type 1 CIF construction/syntax error, inconsistent or missing data 1 ALERT type 2 Indicator that the structure model may be wrong or deficient 0 ALERT type 3 Indicator that the structure quality may be low 0 ALERT type 4 Improvement, methodology, query or suggestion 0 ALERT type 5 Informative message, check

Computing details top

Data collection: SMART (Bruker, 2003); cell refinement: SAINT-Plus (Bruker, 2003); data reduction: SAINT-Plus; program(s) used to solve structure: SHELXS97 (Sheldrick, 1997); program(s) used to refine structure: SHELXL97 (Sheldrick, 1997); molecular graphics: SHELXTL (Bruker, 2003) and DIAMOND (Brandenburg, 2005); software used to prepare material for publication: SHELXL97.

Cadmium phosphate(III) top
Crystal data top
CdHPO3Dx = 4.342 Mg m3
Mr = 192.39Mo Kα radiation, λ = 0.71073 Å
Hexagonal, R3Cell parameters from 2109 reflections
Hall symbol: -R 3θ = 3.0–27.3°
a = 13.509 (2) ŵ = 7.73 mm1
c = 8.379 (2) ÅT = 293 K
V = 1324.3 (4) Å3Block, colourless
Z = 180.20 × 0.20 × 0.18 mm
F(000) = 1584
Data collection top
Bruker SMART APEX CCD area-detector
diffractometer
660 reflections with I > 2σ(I)
Radiation source: fine-focus sealed tubeRint = 0.024
Graphite monochromatorθmax = 27.4°, θmin = 3.0°
ω scansh = 1017
2018 measured reflectionsk = 1717
679 independent reflectionsl = 910
Refinement top
Refinement on F2Primary atom site location: structure-invariant direct methods
Least-squares matrix: fullSecondary atom site location: difference Fourier map
R[F2 > 2σ(F2)] = 0.027Hydrogen site location: difference Fourier map
wR(F2) = 0.067All H-atom parameters refined
S = 1.03 w = 1/[σ2(Fo2) + (0.055P)2 + 5.8207P]
where P = (Fo2 + 2Fc2)/3
679 reflections(Δ/σ)max = 0.012
49 parametersΔρmax = 0.92 e Å3
0 restraintsΔρmin = 3.51 e Å3
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.

Refinement. Refinement of F2 against ALL reflections. The weighted R-factor wR and goodness of fit S are based on F2, conventional R-factors R are based on F, with F set to zero for negative F2. The threshold expression of F2 > σ(F2) is used only for calculating R-factors(gt) etc. and is not relevant to the choice of reflections for refinement. R-factors based on F2 are statistically about twice as large as those based on F, and R- factors based on ALL data will be even larger.

Fractional atomic coordinates and isotropic or equivalent isotropic displacement parameters (Å2) top
xyzUiso*/Ueq
Cd10.44451 (2)0.06208 (2)0.23950 (3)0.00916 (16)
P10.68801 (8)0.16748 (8)0.04639 (11)0.0072 (2)
O10.6343 (2)0.1537 (2)0.2114 (3)0.0114 (5)
O30.6532 (2)0.0525 (2)0.0300 (3)0.0131 (6)
O20.8174 (2)0.2440 (2)0.0533 (3)0.0135 (6)
H10.646 (5)0.224 (5)0.043 (6)0.016*
Atomic displacement parameters (Å2) top
U11U22U33U12U13U23
Cd10.00783 (19)0.00993 (19)0.0091 (2)0.00400 (12)0.00008 (8)0.00032 (8)
P10.0065 (4)0.0077 (4)0.0078 (4)0.0039 (3)0.0001 (3)0.0001 (3)
O10.0094 (12)0.0139 (13)0.0111 (12)0.0059 (11)0.0005 (9)0.0013 (10)
O30.0154 (13)0.0108 (13)0.0128 (13)0.0064 (11)0.0026 (11)0.0023 (10)
O20.0076 (13)0.0126 (13)0.0164 (13)0.0022 (10)0.0018 (10)0.0040 (11)
Geometric parameters (Å, º) top
Cd1—O12.233 (3)P1—O11.529 (3)
Cd1—O3i2.275 (3)P1—H11.38 (5)
Cd1—O2ii2.322 (3)O1—Cd1vi2.333 (3)
Cd1—O3iii2.325 (3)O3—Cd1i2.275 (3)
Cd1—O1iv2.333 (3)O3—Cd1vii2.324 (3)
Cd1—O2v2.353 (3)O2—Cd1viii2.322 (3)
P1—O31.521 (3)O2—Cd1ix2.354 (3)
P1—O21.523 (3)
O1—Cd1—O3i114.21 (10)O3—P1—O2111.91 (16)
O1—Cd1—O2ii98.53 (10)O3—P1—O1111.73 (16)
O3i—Cd1—O2ii91.52 (10)O2—P1—O1111.22 (17)
O1—Cd1—O3iii159.24 (10)O3—P1—H1109 (2)
O3i—Cd1—O3iii85.76 (3)O2—P1—H1107 (2)
O2ii—Cd1—O3iii74.24 (10)O1—P1—H1105 (2)
O1—Cd1—O1iv83.21 (13)P1—O1—Cd1120.41 (16)
O3i—Cd1—O1iv159.60 (10)P1—O1—Cd1vi118.53 (15)
O2ii—Cd1—O1iv96.41 (9)Cd1—O1—Cd1vi109.52 (11)
O3iii—Cd1—O1iv78.41 (10)P1—O3—Cd1i142.90 (17)
O1—Cd1—O2v91.92 (10)P1—O3—Cd1vii114.33 (15)
O3i—Cd1—O2v74.57 (10)Cd1i—O3—Cd1vii102.68 (11)
O2ii—Cd1—O2v165.19 (10)P1—O2—Cd1viii126.47 (16)
O3iii—Cd1—O2v99.24 (10)P1—O2—Cd1ix131.89 (16)
O1iv—Cd1—O2v95.21 (10)Cd1viii—O2—Cd1ix100.37 (10)
Symmetry codes: (i) x+1, y, z; (ii) y+2/3, xy2/3, z+1/3; (iii) xy1/3, x2/3, z+1/3; (iv) y+1/3, x+y+2/3, z+2/3; (v) x+y+1, x+1, z; (vi) xy+1/3, x1/3, z+2/3; (vii) y+2/3, x+y+1/3, z+1/3; (viii) x+y+4/3, x+2/3, z1/3; (ix) y+1, xy, z.
 

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