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scripts/cif2cod: tests/inputs/cif2cod/1000023.cif data_1000023: WARNING, data item '_publ_section_title' is absent.
scripts/cif2cod: tests/inputs/cif2cod/1000023.cif data_1000023: WARNING, data item '_journal_name_full' is absent.
scripts/cif2cod: tests/inputs/cif2cod/1000023.cif data_1000023: WARNING, data item '_journal_year' is absent.
scripts/cif2cod: tests/inputs/cif2cod/1000023.cif data_1000023: WARNING, data item '_journal_volume' is absent.
scripts/cif2cod: tests/inputs/cif2cod/1000023.cif data_1000023: WARNING, data item '_journal_page_first' is absent.
scripts/cif2cod: tests/inputs/cif2cod/1000023.cif data_1000023: WARNING, no Hall space group symbol found.
scripts/cif2cod: tests/inputs/cif2cod/1000023.cif data_1000023: WARNING, data item '_cell_formula_units_Z' was not found -- the Z value will be estimated.
scripts/cif2cod: tests/inputs/cif2cod/1000023.cif data_1000023: WARNING, not enough data to estimate Z; crystal density undefined; molecular weight undefined -- assuming Z = 1.
scripts/cif2cod: tests/inputs/cif2cod/1000000.cif data_global: WARNING, data block does not contain fractional coordinates.
scripts/cif2cod: tests/inputs/cif2cod/1000000.cif data_C5H17AlN2O8P2: WARNING, data item '_publ_section_title' is absent.
scripts/cif2cod: tests/inputs/cif2cod/1000000.cif data_C5H17AlN2O8P2: WARNING, data item '_journal_name_full' is absent.
scripts/cif2cod: tests/inputs/cif2cod/1000000.cif data_C5H17AlN2O8P2: WARNING, data item '_journal_year' is absent.
scripts/cif2cod: tests/inputs/cif2cod/1000000.cif data_C5H17AlN2O8P2: WARNING, data item '_journal_volume' is absent.
scripts/cif2cod: tests/inputs/cif2cod/1000000.cif data_C5H17AlN2O8P2: WARNING, data item '_journal_page_first' is absent.
scripts/cif2cod: tests/inputs/cif2cod/1000000.cif data_C5H17AlN2O8P2: WARNING, no Hall space group symbol found.
file 1000023
a 7.9296
siga 0.0001
b 9.3275
sigb 0.0002
c 6.2555
sigc 0.0001
alpha 107.160
sigalpha 0.001
beta 101.011
sigbeta 0.001
gamma 105.830
siggamma 0.001
vol 406.34
sigvol 0.01
nel 4
sg P -1
formula - Cu3 Fe4 O24 P6 -
calcformula - Cu2.9376 Fe4 O24 P6 -
cellformula - Cu2.9376 Fe4 O24 P6 -
method powder diffraction
flags has coordinates
text \n\n\n\n()\n
file C5H17AlN2O8P2
a 7.8783
siga 0.0002
b 10.46890
sigb 0.0001
c 16.0680
sigc 0.0004
alpha 90.00
beta 95.1470
sigbeta 0.001
gamma 90.00
vol 1319.90
sigvol 0.05
celltemp 296
sigcelltemp 2
diffrtemp 296
sigdiffrtemp 2
compoundsource ?
nel 6
sg P2~1~/n
formula - C5 H17 Al N2 O8 P2 -
calcformula - C5 H17 Al N2 O8 P2 -
cellformula - C20 H68 Al4 N8 O32 P8 -
Z 4
wavelength 0.71073
radType MoKα
Rall 0.1073
Robs 0.0584
wRall 0.2069
wRref 0.1362
gofall 1.055
gofref 1.080
flags has coordinates
text \n\n\n\n()\n
file 8102326
a 6.851
siga 0.002
b 11.716
sigb 0.004
c 21.283
sigc 0.007
alpha 90.00
beta 90.00
gamma 90.00
vol 1708.3
sigvol 1
celltemp 293.15
diffrtemp 293.15
nel 6
sg P c c n
sgHall -P 2ab 2ac
chemname diaqua-dichloro(1,10-phenanthroline)-chromium(iii) chloride dihydrate
formula - C12 H16 Cl3 Cr N2 O4 -
calcformula - C12 H16 Cl3 Cr N2 O4 -
cellformula - C48 H64 Cl12 Cr4 N8 O16 -
Z 4
Zprime 0.5
authors Yong-Li Yang; Feng-Ge Li; Qing-Juan Zhang; Yan-Feng Ding; Yu-Heng Deng
title Crystal structure of diaquadichloro(1,10-phenanthroline)chromium(III) chloride dihydrate, [CrCl2(C12H8N2)(H2O)2]Cl · 2H2O
journal Zeitschrift für Kristallographie - New Crystal Structures
year 2008
volume 223
issue 4
firstpage 409
wavelength 0.7107
radType MoKα
Rall 0.0439
Robs 0.0403
wRobs 0.1339
wRref 0.1393
gofref 1.043
flags has coordinates
text Yong-Li Yang; Feng-Ge Li; Qing-Juan Zhang; Yan-Feng Ding; Yu-Heng Deng\nCrystal structure of diaquadichloro(1,10-phenanthroline)chromium(III) chloride dihydrate, [CrCl2(C12H8N2)(H2O)2]Cl · 2H2O\nZeitschrift für Kristallographie - New Crystal Structures\n223(4)\n(2008)\n409
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