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The binary phosphide pentanickel tetraphosphide, Ni5P4, has been reinvestigated, leading to improved reliability factors than found previously [Elfström (1965), Acta Chem. Scand. 19, 1694-1704] and inclusion of anisotropic displacement parameters.
Supporting information
Key indicators
- Single-crystal X-ray study
- T = 293 K
- Mean (P-P) = 0.001 Å
- R factor = 0.027
- wR factor = 0.034
- Data-to-parameter ratio = 25.7
checkCIF/PLATON results
No syntax errors found
Alert level B
PLAT031_ALERT_4_B Refined Extinction Parameter within Range ...... 2.38 Sigma
Alert level C
STRVA01_ALERT_4_C Flack test results are ambiguous.
From the CIF: _refine_ls_abs_structure_Flack 0.557
From the CIF: _refine_ls_abs_structure_Flack_su 0.016
PLAT731_ALERT_1_C Bond Calc 2.6350(4), Rep 2.6349(9) ...... 2.25 su-Ra
NI1 -NI1 1.555 3.655
PLAT731_ALERT_1_C Bond Calc 2.5743(4), Rep 2.5744(9) ...... 2.25 su-Ra
NI3 -NI3 1.555 3.655
Alert level G
REFLT03_ALERT_4_G Please check that the estimate of the number of Friedel pairs is
correct. If it is not, please give the correct count in the
_publ_section_exptl_refinement section of the submitted CIF.
From the CIF: _diffrn_reflns_theta_max 40.02
From the CIF: _reflns_number_total 1079
Count of symmetry unique reflns 561
Completeness (_total/calc) 192.34%
TEST3: Check Friedels for noncentro structure
Estimate of Friedel pairs measured 518
Fraction of Friedel pairs measured 0.923
Are heavy atom types Z>Si present yes
PLAT033_ALERT_2_G Flack Parameter Value Deviates 2 * su from zero. 0.56
PLAT199_ALERT_1_G Check the Reported _cell_measurement_temperature 293 K
PLAT200_ALERT_1_G Check the Reported _diffrn_ambient_temperature . 293 K
PLAT792_ALERT_1_G Check the Absolute Configuration of P3 = ... S
PLAT860_ALERT_3_G Note: Number of Least-Squares Restraints ....... 1
0 ALERT level A = In general: serious problem
1 ALERT level B = Potentially serious problem
3 ALERT level C = Check and explain
6 ALERT level G = General alerts; check
5 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
1 ALERT type 3 Indicator that the structure quality may be low
3 ALERT type 4 Improvement, methodology, query or suggestion
0 ALERT type 5 Informative message, check
checkCIF publication errors
Alert level A
PUBL024_ALERT_1_A The number of authors is greater than 5.
Please specify the role of each of the co-authors
for your paper.
| Author Response: I shall specify the role of
each of co-authors:
Zelinska M. -- the experimental work: synthes and
previous investigation of the single
crystal; the writing of the publication.
Oryshchyn S.V. -- calculation which were
concerned with the refinement of the crystal
structure of Ni5P4.Zhak O.V. - co-author of
the writing this publication;Pivan J-Y. -
interpretation and conclusion of the obtained results.
Potel M. - the obtaining of the experimental
data of NI5P4 by the single crystal method
(laboratory of the university Rennes1).
Noel H.- confirming the results of the
single-crystal diffraction by the EDS-analysis.
|
1 ALERT level A = Data missing that is essential or data in wrong format
0 ALERT level G = General alerts. Data that may be required is missing
Data collection: COLLECT (Nonius, 1998); cell refinement: DIRAX/LS (Duisenberg et al., 2003); data reduction: EVALCCD (Duisenberg et al., 2003); program(s) used to solve structure: SHELXS97 (Sheldrick, 1997); program(s) used to refine structure: SHELXL97 (Sheldrick, 1997); molecular graphics: ORTEP-3 for Windows (Farrugia, 1997); software used to prepare material for publication: WinGX (Farrugia, 1999).
pentanickel tetraphosphide
top
Crystal data top
Ni5P4 | Dx = 6.313 Mg m−3 |
Mr = 417.33 | Mo Kα radiation, λ = 0.71069 Å |
Hexagonal, P63mc | Cell parameters from 13186 reflections |
Hall symbol: P 6c -2c | θ = 2.0–42.1° |
a = 6.7921 (1) Å | µ = 22.31 mm−1 |
c = 10.9922 (2) Å | T = 293 K |
V = 439.16 (1) Å3 | Prism, black |
Z = 4 | 0.05 × 0.03 × 0.02 mm |
F(000) = 800 | |
Data collection top
Nonius KappaCCD diffractometer | 1079 independent reflections |
Radiation source: fine-focus sealed tube | 896 reflections with I > 2σ(I) |
Graphite monochromator | Rint = 0.082 |
Detector resolution: 9 pixels mm-1 | θmax = 40.0°, θmin = 3.5° |
CCD rotation images, thick slices scans | h = −12→12 |
Absorption correction: multi-scan (Blessing, 1995) | k = −11→12 |
Tmin = 0.472, Tmax = 0.745 | l = −19→19 |
19002 measured reflections | |
Refinement top
Refinement on F2 | Secondary atom site location: difference Fourier map |
Least-squares matrix: full | w = 1/[σ2(Fo2) + (0.0109P)2 + 0.4236P] where P = (Fo2 + 2Fc2)/3 |
R[F2 > 2σ(F2)] = 0.027 | (Δ/σ)max < 0.001 |
wR(F2) = 0.034 | Δρmax = 1.15 e Å−3 |
S = 1.06 | Δρmin = −1.06 e Å−3 |
1079 reflections | Extinction correction: SHELXL97 (Sheldrick, 1997), Fc*=kFc[1+0.001xFc2λ3/sin(2θ)]-1/4 |
42 parameters | Extinction coefficient: 0.00038 (16) |
1 restraint | Absolute structure: Flack (1983), with how many Friedel pairs? |
Primary atom site location: structure-invariant direct methods | Absolute structure parameter: 0.557 (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. |
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 | x | y | z | Uiso*/Ueq | |
Ni1 | 0.53735 (4) | 0.46265 (4) | 0.08904 (3) | 0.00558 (12) | |
Ni2 | 0.20756 (3) | 0.79244 (3) | 0.23708 (6) | 0.00558 (7) | |
Ni3 | 0.54033 (4) | 0.45967 (4) | 0.37948 (3) | 0.00535 (12) | |
Ni4 | 0.0000 | 0.0000 | 0.20081 (7) | 0.00561 (15) | |
P1 | 0.81828 (6) | 0.18172 (6) | 0.23166 (12) | 0.00460 (13) | |
P2 | 0.17832 (8) | 0.82168 (8) | 0.44259 (9) | 0.00494 (16) | |
P3 | 0.0000 | 0.0000 | 0.00000 (17) | 0.0054 (3) | |
P4 | 0.3333 | 0.6667 | 0.05931 (14) | 0.0059 (3) | |
Atomic displacement parameters (Å2) top | U11 | U22 | U33 | U12 | U13 | U23 |
Ni1 | 0.00558 (18) | 0.00558 (18) | 0.0047 (3) | 0.00216 (18) | −0.00007 (10) | 0.00007 (10) |
Ni2 | 0.00532 (12) | 0.00532 (12) | 0.00664 (15) | 0.00306 (14) | −0.00029 (12) | 0.00029 (12) |
Ni3 | 0.00510 (19) | 0.00510 (19) | 0.0060 (3) | 0.00268 (19) | 0.00042 (9) | −0.00042 (9) |
Ni4 | 0.0041 (2) | 0.0041 (2) | 0.0086 (3) | 0.00206 (10) | 0.000 | 0.000 |
P1 | 0.0044 (2) | 0.0044 (2) | 0.0049 (3) | 0.0021 (3) | 0.0005 (2) | −0.0005 (2) |
P2 | 0.0044 (3) | 0.0044 (3) | 0.0056 (3) | 0.0019 (3) | 0.00014 (15) | −0.00014 (15) |
P3 | 0.0047 (4) | 0.0047 (4) | 0.0069 (9) | 0.00237 (19) | 0.000 | 0.000 |
P4 | 0.0059 (4) | 0.0059 (4) | 0.0059 (6) | 0.00293 (19) | 0.000 | 0.000 |
Geometric parameters (Å, º) top
Ni1—P1i | 2.2891 (10) | Ni3—Ni2vi | 2.6394 (6) |
Ni1—P1ii | 2.2891 (10) | Ni4—P1ii | 2.1645 (7) |
Ni1—P2iii | 2.3361 (8) | Ni4—P1xii | 2.1645 (7) |
Ni1—P2iv | 2.3361 (8) | Ni4—P1xiii | 2.1645 (7) |
Ni1—P4 | 2.4223 (5) | Ni4—P3 | 2.207 (2) |
Ni1—Ni3v | 2.4782 (5) | Ni4—Ni2vii | 2.4742 (4) |
Ni1—Ni1ii | 2.6349 (9) | Ni4—Ni2xiv | 2.4742 (4) |
Ni1—Ni1i | 2.6349 (9) | Ni4—Ni2xv | 2.4742 (4) |
Ni1—Ni2vi | 2.6545 (6) | P1—Ni4xvi | 2.1645 (7) |
Ni1—Ni2vii | 2.6545 (6) | P1—Ni1i | 2.2891 (10) |
Ni2—P2 | 2.2850 (11) | P1—Ni1ii | 2.2891 (10) |
Ni2—P1viii | 2.3057 (4) | P1—Ni2xvii | 2.3057 (4) |
Ni2—P1ix | 2.3057 (4) | P1—Ni2xviii | 2.3057 (4) |
Ni2—P4 | 2.4510 (14) | P1—Ni3ii | 2.3194 (10) |
Ni2—Ni4x | 2.4742 (4) | P1—Ni3i | 2.3194 (10) |
Ni2—Ni2vi | 2.5627 (6) | P2—P3xix | 2.1907 (10) |
Ni2—Ni2vii | 2.5627 (6) | P2—Ni3vi | 2.3012 (5) |
Ni2—Ni3vii | 2.6394 (6) | P2—Ni3vii | 2.3012 (5) |
Ni2—Ni3vi | 2.6394 (6) | P2—Ni1xx | 2.3361 (8) |
Ni2—Ni1vi | 2.6545 (6) | P2—Ni1xxi | 2.3361 (8) |
Ni2—Ni1vii | 2.6545 (6) | P3—P2xxii | 2.1907 (10) |
Ni3—P2vi | 2.3012 (5) | P3—P2iii | 2.1907 (10) |
Ni3—P2vii | 2.3012 (5) | P3—P2xxiii | 2.1907 (10) |
Ni3—P1ii | 2.3194 (10) | P4—Ni1vii | 2.4223 (5) |
Ni3—P1i | 2.3194 (10) | P4—Ni1vi | 2.4223 (5) |
Ni3—P4xi | 2.4731 (13) | P4—Ni2vi | 2.4510 (14) |
Ni3—Ni1xi | 2.4782 (5) | P4—Ni2vii | 2.4510 (14) |
Ni3—Ni3ii | 2.5744 (9) | P4—Ni3xxiv | 2.4731 (13) |
Ni3—Ni3i | 2.5744 (9) | P4—Ni3xxv | 2.4731 (13) |
Ni3—Ni2vii | 2.6394 (6) | P4—Ni3v | 2.4731 (13) |
| | | |
P1i—Ni1—P1ii | 84.88 (5) | P2vii—Ni3—Ni3i | 103.30 (2) |
P1i—Ni1—P2iii | 148.92 (3) | P1ii—Ni3—Ni3i | 56.292 (19) |
P1ii—Ni1—P2iii | 86.79 (3) | P1i—Ni3—Ni3i | 96.374 (19) |
P1i—Ni1—P2iv | 86.79 (3) | P4xi—Ni3—Ni3i | 58.636 (19) |
P1ii—Ni1—P2iv | 148.92 (3) | Ni1xi—Ni3—Ni3i | 108.624 (10) |
P2iii—Ni1—P2iv | 85.07 (5) | Ni3ii—Ni3—Ni3i | 60.0 |
P1i—Ni1—P4 | 111.40 (3) | P2vi—Ni3—Ni2vii | 94.98 (3) |
P1ii—Ni1—P4 | 111.40 (3) | P2vii—Ni3—Ni2vii | 54.58 (3) |
P2iii—Ni1—P4 | 99.53 (3) | P1ii—Ni3—Ni2vii | 54.958 (18) |
P2iv—Ni1—P4 | 99.53 (3) | P1i—Ni3—Ni2vii | 94.16 (3) |
P1i—Ni1—Ni3v | 137.56 (3) | P4xi—Ni3—Ni2vii | 149.322 (14) |
P1ii—Ni1—Ni3v | 137.56 (3) | Ni1xi—Ni3—Ni2vii | 108.33 (2) |
P2iii—Ni1—Ni3v | 57.019 (19) | Ni3ii—Ni3—Ni2vii | 143.035 (15) |
P2iv—Ni1—Ni3v | 57.019 (19) | Ni3i—Ni3—Ni2vii | 108.272 (11) |
P4—Ni1—Ni3v | 60.61 (4) | P2vi—Ni3—Ni2vi | 54.58 (3) |
P1i—Ni1—Ni1ii | 54.86 (2) | P2vii—Ni3—Ni2vi | 94.98 (3) |
P1ii—Ni1—Ni1ii | 95.697 (19) | P1ii—Ni3—Ni2vi | 94.16 (3) |
P2iii—Ni1—Ni1ii | 96.43 (2) | P1i—Ni3—Ni2vi | 54.958 (18) |
P2iv—Ni1—Ni1ii | 55.670 (17) | P4xi—Ni3—Ni2vi | 149.322 (14) |
P4—Ni1—Ni1ii | 149.104 (9) | Ni1xi—Ni3—Ni2vi | 108.33 (2) |
Ni3v—Ni1—Ni1ii | 108.624 (10) | Ni3ii—Ni3—Ni2vi | 108.272 (11) |
P1i—Ni1—Ni1i | 95.697 (19) | Ni3i—Ni3—Ni2vi | 143.035 (15) |
P1ii—Ni1—Ni1i | 54.86 (2) | Ni2vii—Ni3—Ni2vi | 58.09 (2) |
P2iii—Ni1—Ni1i | 55.670 (17) | P1ii—Ni4—P1xii | 117.592 (19) |
P2iv—Ni1—Ni1i | 96.43 (2) | P1ii—Ni4—P1xiii | 117.592 (19) |
P4—Ni1—Ni1i | 149.104 (9) | P1xii—Ni4—P1xiii | 117.592 (19) |
Ni3v—Ni1—Ni1i | 108.623 (10) | P1ii—Ni4—P3 | 99.01 (4) |
Ni1ii—Ni1—Ni1i | 60.0 | P1xii—Ni4—P3 | 99.01 (4) |
P1i—Ni1—Ni2vi | 55.001 (18) | P1xiii—Ni4—P3 | 99.01 (4) |
P1ii—Ni1—Ni2vi | 94.47 (3) | P1ii—Ni4—Ni2vii | 59.162 (4) |
P2iii—Ni1—Ni2vi | 155.78 (3) | P1xii—Ni4—Ni2vii | 161.71 (5) |
P2iv—Ni1—Ni2vi | 105.03 (2) | P1xiii—Ni4—Ni2vii | 59.162 (4) |
P4—Ni1—Ni2vi | 57.52 (3) | P3—Ni4—Ni2vii | 99.27 (2) |
Ni3v—Ni1—Ni2vi | 109.83 (2) | P1ii—Ni4—Ni2xiv | 161.71 (5) |
Ni1ii—Ni1—Ni2vi | 107.477 (12) | P1xii—Ni4—Ni2xiv | 59.162 (4) |
Ni1i—Ni1—Ni2vi | 141.539 (16) | P1xiii—Ni4—Ni2xiv | 59.162 (4) |
P1i—Ni1—Ni2vii | 94.47 (3) | P3—Ni4—Ni2xiv | 99.27 (2) |
P1ii—Ni1—Ni2vii | 55.001 (18) | Ni2vii—Ni4—Ni2xiv | 117.456 (12) |
P2iii—Ni1—Ni2vii | 105.03 (2) | P1ii—Ni4—Ni2xv | 59.162 (4) |
P2iv—Ni1—Ni2vii | 155.78 (3) | P1xii—Ni4—Ni2xv | 59.162 (4) |
P4—Ni1—Ni2vii | 57.52 (3) | P1xiii—Ni4—Ni2xv | 161.71 (5) |
Ni3v—Ni1—Ni2vii | 109.83 (2) | P3—Ni4—Ni2xv | 99.27 (2) |
Ni1ii—Ni1—Ni2vii | 141.539 (16) | Ni2vii—Ni4—Ni2xv | 117.456 (12) |
Ni1i—Ni1—Ni2vii | 107.477 (12) | Ni2xiv—Ni4—Ni2xv | 117.456 (12) |
Ni2vi—Ni1—Ni2vii | 57.72 (2) | Ni4xvi—P1—Ni1i | 109.52 (4) |
P2—Ni2—P1viii | 86.32 (4) | Ni4xvi—P1—Ni1ii | 109.52 (4) |
P2—Ni2—P1ix | 86.32 (4) | Ni1i—P1—Ni1ii | 70.27 (4) |
P1viii—Ni2—P1ix | 106.83 (4) | Ni4xvi—P1—Ni2xvii | 67.127 (19) |
P2—Ni2—P4 | 151.53 (4) | Ni1i—P1—Ni2xvii | 136.32 (5) |
P1viii—Ni2—P4 | 109.81 (4) | Ni1ii—P1—Ni2xvii | 70.58 (2) |
P1ix—Ni2—P4 | 109.81 (4) | Ni4xvi—P1—Ni2xviii | 67.127 (19) |
P2—Ni2—Ni4x | 90.61 (3) | Ni1i—P1—Ni2xviii | 70.58 (2) |
P1viii—Ni2—Ni4x | 53.711 (19) | Ni1ii—P1—Ni2xviii | 136.32 (5) |
P1ix—Ni2—Ni4x | 53.712 (19) | Ni2xvii—P1—Ni2xviii | 133.03 (4) |
P4—Ni2—Ni4x | 117.86 (4) | Ni4xvi—P1—Ni3ii | 123.56 (4) |
P2—Ni2—Ni2vi | 97.49 (2) | Ni1i—P1—Ni3ii | 126.78 (3) |
P1viii—Ni2—Ni2vi | 156.517 (19) | Ni1ii—P1—Ni3ii | 87.701 (18) |
P1ix—Ni2—Ni2vi | 96.558 (19) | Ni2xvii—P1—Ni3ii | 69.59 (2) |
P4—Ni2—Ni2vi | 58.48 (2) | Ni2xviii—P1—Ni3ii | 132.01 (5) |
Ni4x—Ni2—Ni2vi | 148.728 (6) | Ni4xvi—P1—Ni3i | 123.56 (4) |
P2—Ni2—Ni2vii | 97.49 (2) | Ni1i—P1—Ni3i | 87.701 (18) |
P1viii—Ni2—Ni2vii | 96.558 (19) | Ni1ii—P1—Ni3i | 126.78 (3) |
P1ix—Ni2—Ni2vii | 156.517 (19) | Ni2xvii—P1—Ni3i | 132.01 (5) |
P4—Ni2—Ni2vii | 58.48 (2) | Ni2xviii—P1—Ni3i | 69.59 (2) |
Ni4x—Ni2—Ni2vii | 148.728 (6) | Ni3ii—P1—Ni3i | 67.42 (4) |
Ni2vi—Ni2—Ni2vii | 60.0 | P3xix—P2—Ni2 | 115.40 (6) |
P2—Ni2—Ni3vii | 55.154 (16) | P3xix—P2—Ni3vi | 109.82 (3) |
P1viii—Ni2—Ni3vii | 135.72 (4) | Ni2—P2—Ni3vi | 70.27 (3) |
P1ix—Ni2—Ni3vii | 55.45 (3) | P3xix—P2—Ni3vii | 109.82 (3) |
P4—Ni2—Ni3vii | 114.387 (15) | Ni2—P2—Ni3vii | 70.27 (3) |
Ni4x—Ni2—Ni3vii | 101.159 (17) | Ni3vi—P2—Ni3vii | 132.81 (5) |
Ni2vi—Ni2—Ni3vii | 60.956 (10) | P3xix—P2—Ni1xx | 103.72 (5) |
Ni2vii—Ni2—Ni3vii | 108.272 (11) | Ni2—P2—Ni1xx | 127.79 (3) |
P2—Ni2—Ni3vi | 55.154 (16) | Ni3vi—P2—Ni1xx | 127.21 (4) |
P1viii—Ni2—Ni3vi | 55.45 (3) | Ni3vii—P2—Ni1xx | 64.601 (17) |
P1ix—Ni2—Ni3vi | 135.72 (4) | P3xix—P2—Ni1xxi | 103.72 (5) |
P4—Ni2—Ni3vi | 114.387 (15) | Ni2—P2—Ni1xxi | 127.79 (3) |
Ni4x—Ni2—Ni3vi | 101.159 (17) | Ni3vi—P2—Ni1xxi | 64.601 (17) |
Ni2vi—Ni2—Ni3vi | 108.272 (11) | Ni3vii—P2—Ni1xxi | 127.21 (4) |
Ni2vii—Ni2—Ni3vi | 60.956 (10) | Ni1xx—P2—Ni1xxi | 68.66 (3) |
Ni3vii—Ni2—Ni3vi | 106.07 (3) | P2xxii—P3—P2iii | 112.06 (4) |
P2—Ni2—Ni1vi | 128.452 (16) | P2xxii—P3—P2xxiii | 112.06 (4) |
P1viii—Ni2—Ni1vi | 54.42 (3) | P2iii—P3—P2xxiii | 112.06 (4) |
P1ix—Ni2—Ni1vi | 132.50 (4) | P2xxii—P3—Ni4 | 106.74 (5) |
P4—Ni2—Ni1vi | 56.477 (18) | P2iii—P3—Ni4 | 106.74 (5) |
Ni4x—Ni2—Ni1vi | 90.295 (18) | P2xxiii—P3—Ni4 | 106.74 (5) |
Ni2vi—Ni2—Ni1vi | 107.477 (12) | Ni1vii—P4—Ni1vi | 118.209 (17) |
Ni2vii—Ni2—Ni1vi | 61.138 (10) | Ni1vii—P4—Ni1 | 118.209 (17) |
Ni3vii—Ni2—Ni1vi | 168.167 (17) | Ni1vi—P4—Ni1 | 118.209 (17) |
Ni3vi—Ni2—Ni1vi | 74.184 (10) | Ni1vii—P4—Ni2 | 66.01 (2) |
P2—Ni2—Ni1vii | 128.452 (16) | Ni1vi—P4—Ni2 | 66.01 (2) |
P1viii—Ni2—Ni1vii | 132.50 (4) | Ni1—P4—Ni2 | 119.38 (6) |
P1ix—Ni2—Ni1vii | 54.42 (3) | Ni1vii—P4—Ni2vi | 66.01 (2) |
P4—Ni2—Ni1vii | 56.477 (18) | Ni1vi—P4—Ni2vi | 119.38 (6) |
Ni4x—Ni2—Ni1vii | 90.295 (18) | Ni1—P4—Ni2vi | 66.01 (2) |
Ni2vi—Ni2—Ni1vii | 61.138 (10) | Ni2—P4—Ni2vi | 63.04 (4) |
Ni2vii—Ni2—Ni1vii | 107.477 (12) | Ni1vii—P4—Ni2vii | 119.38 (6) |
Ni3vii—Ni2—Ni1vii | 74.184 (10) | Ni1vi—P4—Ni2vii | 66.01 (2) |
Ni3vi—Ni2—Ni1vii | 168.167 (17) | Ni1—P4—Ni2vii | 66.01 (2) |
Ni1vi—Ni2—Ni1vii | 103.08 (3) | Ni2—P4—Ni2vii | 63.04 (4) |
P2vi—Ni3—P2vii | 86.67 (5) | Ni2vi—P4—Ni2vii | 63.04 (4) |
P2vi—Ni3—P1ii | 146.92 (3) | Ni1vii—P4—Ni3xxiv | 113.93 (4) |
P2vii—Ni3—P1ii | 85.63 (3) | Ni1vi—P4—Ni3xxiv | 60.81 (2) |
P2vi—Ni3—P1i | 85.63 (3) | Ni1—P4—Ni3xxiv | 113.93 (4) |
P2vii—Ni3—P1i | 146.92 (3) | Ni2—P4—Ni3xxiv | 117.117 (13) |
P1ii—Ni3—P1i | 83.52 (5) | Ni2vi—P4—Ni3xxiv | 179.81 (5) |
P2vi—Ni3—P4xi | 99.03 (3) | Ni2vii—P4—Ni3xxiv | 117.117 (13) |
P2vii—Ni3—P4xi | 99.03 (3) | Ni1vii—P4—Ni3xxv | 60.81 (2) |
P1ii—Ni3—P4xi | 113.95 (3) | Ni1vi—P4—Ni3xxv | 113.93 (4) |
P1i—Ni3—P4xi | 113.95 (3) | Ni1—P4—Ni3xxv | 113.93 (4) |
P2vi—Ni3—Ni1xi | 58.38 (3) | Ni2—P4—Ni3xxv | 117.117 (13) |
P2vii—Ni3—Ni1xi | 58.38 (3) | Ni2vi—P4—Ni3xxv | 117.117 (13) |
P1ii—Ni3—Ni1xi | 138.22 (3) | Ni2vii—P4—Ni3xxv | 179.81 (5) |
P1i—Ni3—Ni1xi | 138.22 (3) | Ni3xxiv—P4—Ni3xxv | 62.73 (4) |
P4xi—Ni3—Ni1xi | 58.58 (3) | Ni1vii—P4—Ni3v | 113.93 (4) |
P2vi—Ni3—Ni3ii | 103.30 (2) | Ni1vi—P4—Ni3v | 113.93 (4) |
P2vii—Ni3—Ni3ii | 156.41 (2) | Ni1—P4—Ni3v | 60.81 (2) |
P1ii—Ni3—Ni3ii | 96.374 (19) | Ni2—P4—Ni3v | 179.81 (5) |
P1i—Ni3—Ni3ii | 56.292 (19) | Ni2vi—P4—Ni3v | 117.117 (13) |
P4xi—Ni3—Ni3ii | 58.64 (2) | Ni2vii—P4—Ni3v | 117.117 (13) |
Ni1xi—Ni3—Ni3ii | 108.624 (10) | Ni3xxiv—P4—Ni3v | 62.73 (4) |
P2vi—Ni3—Ni3i | 156.41 (2) | Ni3xxv—P4—Ni3v | 62.73 (4) |
Symmetry codes: (i) −y+1, x−y, z; (ii) −x+y+1, −x+1, z; (iii) x−y+1, x, z−1/2; (iv) y, −x+y, z−1/2; (v) −x+1, −y+1, z−1/2; (vi) −x+y, −x+1, z; (vii) −y+1, x−y+1, z; (viii) −y, x−y, z; (ix) −x+y+1, −x+2, z; (x) x, y+1, z; (xi) −x+1, −y+1, z+1/2; (xii) −y, x−y−1, z; (xiii) x−1, y, z; (xiv) −x+y−1, −x, z; (xv) x, y−1, z; (xvi) x+1, y, z; (xvii) −y+2, x−y+1, z; (xviii) −x+y, −x, z; (xix) −x, −y+1, z+1/2; (xx) y, −x+y+1, z+1/2; (xxi) x−y, x, z+1/2; (xxii) y−1, −x+y−1, z−1/2; (xxiii) −x, −y+1, z−1/2; (xxiv) x−y, x, z−1/2; (xxv) y, −x+y+1, z−1/2. |
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