#------------------------------------------------------------------------------
#$Date: 2011-09-28 15:24:46 +0100 (Wed, 28 Sep 2011) $
#$Revision: 26848 $
#$URL: svn://www.crystallography.net/cod/cif/2/00/49/2004948.cif $
#------------------------------------------------------------------------------
#
# This file is available in the Crystallography Open Database (COD),
# http://www.crystallography.net/
#
# All data on this site have been placed in the public domain by the
# contributors.
#
data_2004948
_publ_section_title
;
\b-Isopipitzol
;
_journal_name_full               'Acta Crystallographica C'
_journal_page_first              1452
_journal_page_last               1454
_journal_volume                  52
_journal_year                    1996
_chemical_formula_iupac          'C15 H20 O3'
_chemical_formula_moiety         'C15 H20 O3'
_chemical_formula_sum            'C15 H20 O3'
_chemical_formula_weight         248.3
_space_group_IT_number           61
_symmetry_cell_setting           orthorhombic
_symmetry_space_group_name_Hall  '-P 2ac 2ab'
_symmetry_space_group_name_H-M   'P b c a'
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   6.752(1)
_cell_length_b                   12.440(1)
_cell_length_c                   16.251(1)
_cell_measurement_temperature    293
_cell_volume                     1365.1(1)
_exptl_crystal_density_diffrn    1.208
_[local]_cod_depositor_comments
;The spacegroup determined from the symmetry operators does not
match the spacegroup provided in the originl CIF.

Saulius Gra\<zulis
2009.05.16
;
_[local]_cod_error_flag          warnings
_[local]_cod_error_source        upstream
_[local]_cod_error_description
;The spacegroup determined from the symmetry operators does not
match the spacegroup provided in the originl CIF.
;
_[local]_cod_cif_authors_sg_H-M  'P 21 21 21'
_cod_depositor_comments
;
The following automatic conversions were performed:
'_symmetry_cell_setting' value 'Orthorhombic' changed to 'orthorhombic'
according to '/home/saulius/struct/CIF-dictionaries/cif_core.dic'
dictionary named 'cif_core.dic' version 2.4.1 from 2010-06-29.

Automatic conversion script
Id: cif_fix_enum 1527 2010-12-29 10:47:43Z saulius 
;
_cod_database_code               2004948
loop_
_symmetry_equiv_pos_as_xyz
+X,+Y,+Z
1/2-X,-Y,1/2+Z
-X,1/2+Y,1/2-Z
1/2+X,1/2-Y,-Z
-X,-Y,-Z
1/2+X,Y,1/2-Z
X,1/2-Y,1/2+Z
1/2-X,1/2+Y,Z
loop_
_atom_site_label
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
C1 0.7341(7) 0.2209(3) 0.6747(3) 0.040(1)
C2 0.5083(8) 0.2024(4) 0.7019(3) 0.047(2)
C3 0.5201(8) 0.1170(4) 0.7745(3) 0.050(2)
C4 0.4334(10) 0.1488(6) 0.8590(4) 0.077(2)
C5 0.5565(12) 0.0984(5) 0.9285(3) 0.079(3)
C6 0.7724(12) 0.1454(4) 0.9306(3) 0.066(2)
C7 0.8219(8) 0.1725(3) 0.8428(3) 0.044(1)
C8 0.8704(8) 0.2701(3) 0.8163(3) 0.047(2)
O8 0.9315(9) 0.3483(3) 0.8687(2) 0.079(2)
C9 0.8355(8) 0.3024(4) 0.7305(3) 0.044(1)
O9 0.8737(7) 0.3943(3) 0.7084(2) 0.064(1)
C10 0.8194(7) 0.1136(3) 0.6980(3) 0.039(1)
O10 0.9167(6) 0.0553(3) 0.6540(2) 0.056(1)
C11 0.7428(8) 0.0918(3) 0.7828(3) 0.041(1)
C12 0.9107(15) 0.0693(6) 0.9728(4) 0.092(3)
C13 0.7657(10) 0.2527(4) 0.5847(3) 0.060(2)
C14 0.3938(10) 0.1505(6) 0.6318(4) 0.079(2)
C15 0.4091(10) 0.3081(5) 0.7235(5) 0.077(2)
H3 0.4369 0.0574 0.7597 0.060
H4A 0.2993 0.1237 0.8628 0.060
H4B 0.4357 0.2257 0.8644 0.060
H5A 0.4930 0.1129 0.9801 0.060
H5B 0.5635 0.0222 0.9200 0.060
H6 0.7848 0.2097 0.9628 0.060
H8A 0.93161(86) 0.41976(21) 0.83975(29) 0.060
H11A 0.7767 0.0209 0.8012 0.060
H12A 1.0416 0.0993 0.9734 0.060
H12B 0.9125 0.0021 0.9437 0.060
H12C 0.8667 0.0575 1.0282 0.060
H13A 0.7018 0.2013 0.5495 0.060
H13B 0.9050 0.2541 0.5728 0.060
H13C 0.7103 0.3227 0.5752 0.060
H14A 0.4549 0.0834 0.6174 0.060
H14B 0.3945 0.1974 0.5849 0.060
H14C 0.2597 0.1378 0.6489 0.060
H15A 0.4799 0.3419 0.7678 0.060
H15B 0.2749 0.2949 0.7402 0.060
H15C 0.4098 0.3545 0.6763 0.060