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scripts/cif2cod: doc/CODDictionary.xml: WARNING, XML document is not derived from codsql.xsd.
scripts/cif2cod: tests/cases/cif2cod_045.inp data_global: WARNING, data item '_chemical_formula_sum' is absent.
scripts/cif2cod: tests/cases/cif2cod_045.inp data_global: WARNING, no Hermann-Mauguin space group symbol found.
scripts/cif2cod: tests/cases/cif2cod_045.inp data_global: WARNING, no Hall space group symbol found.
scripts/cif2cod: tests/cases/cif2cod_045.inp data_global: WARNING, at least one of the lattice parameters has an undefined value -- cell volume could not be calculated.
scripts/cif2cod: tests/cases/cif2cod_045.inp data_global: WARNING, data item '_cell_formula_units_Z' was not found -- the Z value will be estimated.
scripts/cif2cod: tests/cases/cif2cod_045.inp data_global: WARNING, not enough data to estimate Z; cell volume undefined; crystal density undefined; molecular weight undefined -- assuming Z = 1.
scripts/cif2cod: tests/cases/cif2cod_045.inp data_global: WARNING, summary formula could not be calculated -- cell length data item '_cell_length_a' was not found.
scripts/cif2cod: tests/cases/cif2cod_045.inp data_global: WARNING, unit cell summary formula could not be calculated -- cell length data item '_cell_length_a' was not found.
scripts/cif2cod: tests/cases/cif2cod_045.inp data_C5H17AlN2O8P2: WARNING, data item '_publ_section_title' is absent.
scripts/cif2cod: tests/cases/cif2cod_045.inp data_C5H17AlN2O8P2: WARNING, data item '_journal_name_full' is absent.
scripts/cif2cod: tests/cases/cif2cod_045.inp data_C5H17AlN2O8P2: WARNING, data item '_journal_year' is absent.
scripts/cif2cod: tests/cases/cif2cod_045.inp data_C5H17AlN2O8P2: WARNING, data item '_journal_volume' is absent.
scripts/cif2cod: tests/cases/cif2cod_045.inp data_C5H17AlN2O8P2: WARNING, data item '_journal_page_first' is absent.
scripts/cif2cod: tests/cases/cif2cod_045.inp data_C5H17AlN2O8P2: WARNING, no Hall space group symbol found.
file global
nel 0
formula ?
acce_code ?
authors S. PHAN THANH; J. MARROT; J. RENAUDIN; V. MAISONNEUVE
title [H~3~N(CH~2~)~5~NH~3~].AlP~2~O~8~H, a One-Dimensional Aluminophosphate
flags
text S. PHAN THANH; J. MARROT; J. RENAUDIN; V. MAISONNEUVE\n[H~3~N(CH~2~)~5~NH~3~].AlP~2~O~8~H, a One-Dimensional Aluminophosphate\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
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
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