#------------------------------------------------------------------------------
#$Date: 2024-08-07 15:35:23 +0300 (Wed, 07 Aug 2024) $
#$Revision: 294030 $
#$URL: file:///home/coder/svn-repositories/cod/cif/9/01/71/9017145.cif $
#------------------------------------------------------------------------------
#
# This file is available in the Crystallography Open Database (COD),
# http://www.crystallography.net/. The original data for this entry
# were provided the American Mineralogist Crystal Structure Database,
# http://rruff.geo.arizona.edu/AMS/amcsd.php
#
# The file may be used within the scientific community so long as
# proper attribution is given to the journal article from which the
# data were obtained.
#
data_9017145
loop_
_publ_author_name
'Hummer, D. R.'
'Noll, B. C.'
'Hazen, R. M.'
'Downs, R. T.'
_publ_section_title
;
 Crystal structure of abelsonite, the only known crystalline geoporphyrin
 Note: T = 100 K
;
_journal_name_full               'American Mineralogist'
_journal_page_first              1129
_journal_page_last               1132
_journal_volume                  102
_journal_year                    2017
_chemical_compound_source
'Green River formation, Uintah County, Utah, USA'
_chemical_formula_sum            'C31 H32 Cr0.02 Fe0.05 N4 Ni0.93'
_chemical_name_mineral           Abelsonite
_space_group_IT_number           2
_space_group_name_Hall           '-P 1'
_space_group_name_H-M_alt        'P -1'
_symmetry_space_group_name_H-M   'P -1'
_cell_angle_alpha                90.465
_cell_angle_beta                 113.158
_cell_angle_gamma                78.080
_cell_formula_units_Z            1
_cell_length_a                   8.4416
_cell_length_b                   10.8919
_cell_length_c                   7.2749
_cell_volume                     599.743
_database_code_amcsd             0020838
_diffrn_ambient_temperature      100
_exptl_crystal_density_diffrn    1.437
_cod_data_source_file            inputs/fixed/downloads/05/05866.cif
_cod_data_source_block           05866
_cod_original_formula_sum        '(Ni.93 Fe.05 Cr.02) N4 C31 H32'
_cod_database_code               9017145
loop_
_space_group_symop_operation_xyz
x,y,z
-x,-y,-z
loop_
_atom_site_label
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
_atom_site_U_iso_or_equiv
Ni 0.50000 0.50000 0.50000 0.93000 0.04450
Fe 0.50000 0.50000 0.50000 0.05000 0.04450
Cr 0.50000 0.50000 0.50000 0.02000 0.04450
N1 0.64430 0.62200 0.50510 1.00000 0.05060
N2 0.42500 0.59180 0.68930 1.00000 0.04740
C1 0.75370 0.62350 0.40300 1.00000 0.05810
C2 0.86500 0.70470 0.47660 0.37800 0.02840
C3 0.80300 0.77540 0.60300 0.50000 0.03920
C4 0.68040 0.71150 0.63040 0.50000 0.03600
C5 0.59070 0.74760 0.75300 0.50000 0.04200
C11 0.00130 0.73640 0.40790 0.37800 0.03600
C12 0.91570 0.84020 0.23740 0.37800 0.05400
C13 0.85200 0.89260 0.69950 0.50000 0.05300
C15 0.15970 0.61410 0.97280 0.50000 0.04900
C16 0.11600 0.49610 0.85150 0.50000 0.06160
C6 0.46580 0.69940 0.77700 1.00000 0.05050
C7 0.37960 0.73540 0.91340 1.00000 0.04970
C8 0.28470 0.64830 0.90570 1.00000 0.04600
C9 0.31370 0.56120 0.76920 1.00000 0.04830
C10 0.22800 0.46420 0.72770 1.00000 0.05660
C14 0.39750 0.84620 0.03570 1.00000 0.06550
C2* 0.81600 0.75070 0.43700 0.50000 0.06600
C3* 0.75100 0.80400 0.55200 0.27700 0.05400
C4* 0.63300 0.74530 0.59080 0.50000 0.04600
C5* 0.55480 0.78370 0.72400 0.50000 0.05100
C11* 0.95290 0.77160 0.35850 0.50000 0.06500
C13* 0.80000 0.92300 0.64200 0.27700 0.05300
C14* 0.73000 0.02240 0.54300 0.27700 0.06700
C15* 0.17700 0.63220 0.03400 0.50000 0.05400
C2** 0.80100 0.73200 0.40700 0.12200 0.05000
C11** 0.85500 0.80500 0.27000 0.12200 0.02800
C12** 0.05500 0.78000 0.35500 0.12200 0.04700
C3** 0.73100 0.83280 0.54000 0.22300 0.04900
C13** 0.74400 0.96510 0.60400 0.22300 0.05500
C14** 0.91380 0.96060 0.80250 0.22300 0.04200
H5 0.62220 0.81610 0.83030 0.50000 0.05000
H11A 0.05740 0.66020 0.36230 0.37800 0.04300
H11B 0.09460 0.76410 0.52200 0.37800 0.04300
H12A 0.82510 0.81200 0.12350 0.37800 0.08000
H12B 0.00580 0.85940 0.19600 0.37800 0.08000
H12C 0.86110 0.91580 0.28300 0.37800 0.08000
H13A 0.96610 0.89960 0.70020 0.50000 0.07900
H13B 0.86060 0.88800 0.83770 0.50000 0.07900
H13C 0.76120 0.96660 0.62350 0.50000 0.07900
H15A 0.05300 0.68280 0.93820 0.50000 0.05900
H15B 0.21260 0.59170 0.11930 0.50000 0.05900
H16A 0.14000 0.42290 0.94590 0.50000 0.07400
H16B 0.98910 0.51400 0.76100 0.50000 0.07400
H10 0.15180 0.45730 0.79270 0.50000 0.06800
H14A 0.47550 0.89200 0.00880 0.50000 0.09800
H14B 0.28090 0.90210 0.00020 0.50000 0.09800
H14C 0.44770 0.81740 0.17840 0.50000 0.09800
H14D 0.32720 0.84900 0.11610 0.50000 0.09800
H14E 0.52190 0.83890 0.12480 0.50000 0.09800
H14F 0.35510 0.92360 0.94650 0.50000 0.09800
H5* 0.56000 0.86310 0.77850 0.50000 0.06100
H11D 0.89690 0.78700 0.21210 0.50000 0.09700
H11E 0.04960 0.69670 0.39600 0.50000 0.09700
H11F 0.99970 0.84450 0.41710 0.50000 0.09700
H13D 0.77700 0.92970 0.76590 0.27700 0.08000
H13E 0.92910 0.91250 0.68430 0.27700 0.08000
H14G 0.75230 0.01960 0.42110 0.27700 0.10100
H14H 0.77700 0.09000 0.62120 0.27700 0.10100
H14I 0.60190 0.03840 0.50710 0.27700 0.10100
H15D 0.05190 0.64170 0.94530 0.50000 0.08000
H15E 0.18910 0.69640 0.13070 0.50000 0.08000
H15F 0.22220 0.54830 0.10590 0.50000 0.08000
H11G 0.80880 0.77770 0.13220 0.12200 0.03400
H11H 0.80490 0.89660 0.26360 0.12200 0.03400
H12D 0.09860 0.81580 0.48480 0.12200 0.07000
H12E 0.09240 0.81870 0.26210 0.12200 0.07000
H12F 0.10350 0.68890 0.37290 0.12200 0.07000
H13F 0.63740 0.00520 0.62650 0.22300 0.06600
H13G 0.74940 0.01650 0.49580 0.22300 0.06600
H14J 0.90170 0.91860 0.91330 0.22300 0.06300
H14K 0.92720 0.04660 0.83340 0.22300 0.06300
H14L 0.01820 0.91380 0.78400 0.22300 0.06300
loop_
_cod_changelog_entry_id
_cod_changelog_entry_author
_cod_changelog_entry_date
_cod_changelog_entry_text
1
;cod-tools version 3.10.1
Id: cif_fix_AMCSD_aniso_labels 10200 2024-08-01 14:09:44Z saulius
;
2024-08-02T12:21:56+03:00
;Changed the following '_atom_site_aniso_label' values:
'C2'' -> 'C2*'
'C3'' -> 'C3*'
'C4'' -> 'C4*'
'C5'' -> 'C5*'
'C11'' -> 'C11*'
'C13'' -> 'C13*'
'C14'' -> 'C14*'
'C15'' -> 'C15*'
;
loop_
_cod_related_entry_id
_cod_related_entry_database
_cod_related_entry_code
1 AMCSD 0020838
