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. 2014 Mar 4;70(Pt 2):243–258. doi: 10.1107/S2052520613031247

Table 4. Experimental details.

For all structures: Z = 8. Experiments were carried out at 293K with MoK radiation using a Bruker CCD diffractometer. Absorption was corrected for by multi-scan methods, SADABS (Bruker, 2011 ▶).

Wagnerite from Panasqueira, Portugal (3b) Hlsjberg, Sweden (5b) Khyakhta, Russia (orange) (7b) Reynolds Range, Australia (9b) Webing, Austria (2b)
Crystal data
Chemical formula Mg0.8Fe0.5Mn0.7(PO4)F0.8(OH)0.2 Mg1.3Fe0.5Mn0.2(PO4)F0.7(OH)0.3 Mg1.7Fe0.25Mn0.05(PO4)F1.0 Mg1.94Fe0.06F0.98(OH)0.02 Mg2(PO4)F
M r 196.6 183 168.43 163.5 162.6
Crystal system Monoclinic Monoclinic Monoclinic Monoclinic Monoclinic
Space group C2/c(00)s0 C2/c(00)s0 C2/c(00)s0 C2/c(00)s0 C2/c(00)s0
Wavevectors q = 0.345990b* q = 0.410660b* q = 0.427560b* q = 0.446520b* q = 0.500000b*
a, b, c () 13.0183(2), 6.4149(1), 9.8411(1) 12.8840(2), 6.3889(1), 9.7384(1) 12.7978(2), 6.3523(1), 9.6642(1) 12.7707(2), 6.3394(1), 9.6462(1) 12.7633(4), 6.3282(2), 9.6350(3)
() 118.562 (1) 117.799 (1) 117.567 (1) 117.5240 (5) 117.5985 (11)
V (3) 721.82(2) 709.10(2) 696.46(2) 692.55(2) 689.66(4)
(mm1) 4.99 3.47 1.8 1.18 1.07
Crystal size 0.160.160.06 0.20.150.15 0.60.160.1 0.250.250.1 0.460.260.26
           
Data collection
No. of measured, independent and observed [I > 3(I)] reflections 9151, 2484, 2086 6943, 2439, 2216 17606, 7370, 3766 26453, 7409, 4855 12149, 3160, 2999
R int 0.011 0.010 0.016 0.010 0.009
(sin/)max (1) 0.650 0.649 0.715 0.715 0.715
No. of satellite reflections
First-order obs/all 1262/1653 1413/1625 1684/2106 1847/2106 1939/2102
Second-order obs/all   10% 344/2102 849/2122  
Third-order obs/all   10% 721/2108 1059/2119  
           
Refinement
No. of reflections 2484 2439 7370 7409 3160
No. of parameters 167 228 504 503 227
No. of constraints 2 2 2 2 0
R int obs/all 0.010/0.009 0.010/0.010 0.016/0.018 0.010/0.009 0.009/0.009
R obs/all 0.022/0.025 0.023/0.024 0.031/0.061 0.033/0.048 0.016/0.017
Main ref. R obs/all 0.019/0.019 0.022/0.022 0.024/0.025 0.023/0.023 0.018/0.018
First-order sat. R obs/all 0.032/0.046 0.025/0.030 0.027/0.038 0.020/0.025 0.014/0.016
Second-order sat. R obs/all   Not refined 0.128/0.391 0.197/0.305  
Third-order sat. R obs/all   Not refined 0.106/0.242 0.111/0.171  
wR 2 obs/all 0.063/0.064 0.064/0.065 0.079/0.091 0.099/0.104 0.054/0.055
GOF obs/all 0.019/0.019 0.022/0.021 0.021/0.016 0.029/0.024 0.020/0.020