data_global _chemical_name_mineral 'Abelsonite' loop_ _publ_author_name 'Hummer D R' 'Noll B C' 'Hazen R M' 'Downs R T' _journal_name_full 'American Mineralogist' _journal_volume 102 _journal_year 2017 _journal_page_first 1129 _journal_page_last 1132 _publ_section_title ; Crystal structure of abelsonite, the only known crystalline geoporphyrin Note: T = 100 K ; _database_code_amcsd 0020838 _chemical_compound_source 'Green River formation, Uintah County, Utah, USA' _chemical_formula_sum '(Ni.93 Fe.05 Cr.02) N4 C31 H32' _cell_length_a 8.4416 _cell_length_b 10.8919 _cell_length_c 7.2749 _cell_angle_alpha 90.465 _cell_angle_beta 113.158 _cell_angle_gamma 78.080 _cell_volume 599.743 _exptl_crystal_density_diffrn 1.437 _symmetry_space_group_name_H-M 'P -1' 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_ _atom_site_aniso_label _atom_site_aniso_U_11 _atom_site_aniso_U_22 _atom_site_aniso_U_33 _atom_site_aniso_U_12 _atom_site_aniso_U_13 _atom_site_aniso_U_23 Ni 0.02680 0.08130 0.03450 -0.02290 -0.01650 0.01260 Fe 0.02680 0.08130 0.03450 -0.02290 -0.01650 0.01260 Cr 0.02680 0.08130 0.03450 -0.02290 -0.01650 0.01260 N1 0.04270 0.08560 0.04230 -0.03300 0.02760 -0.01450 N2 0.02540 0.08320 0.03850 -0.01810 0.01490 -0.01200 C1 0.06250 0.08500 0.05920 -0.04610 0.04390 -0.02270 C2 0.01300 0.03500 0.03100 -0.00100 0.00600 0.00200 C3 0.02500 0.05400 0.04000 -0.01200 0.01300 -0.00800 C4 0.02000 0.05000 0.03400 -0.00500 0.00900 -0.00100 C5 0.02800 0.05300 0.04500 -0.00600 0.01500 -0.00700 C11 0.02600 0.04100 0.04200 -0.01100 0.01500 -0.00200 C12 0.05100 0.07100 0.04400 -0.02600 0.01800 0.00300 C13 0.04200 0.06300 0.06200 -0.02400 0.02400 -0.02100 C15 0.04100 0.05400 0.06700 -0.01400 0.03700 -0.01000 C16 0.06400 0.07100 0.08500 -0.03400 0.05800 -0.02500 C6 0.03520 0.09100 0.03670 -0.03150 0.01750 -0.01830 C7 0.04010 0.08000 0.04110 -0.02850 0.02210 -0.01600 C8 0.03400 0.06630 0.04860 -0.01840 0.02450 -0.01430 C9 0.02960 0.07400 0.04660 -0.01520 0.01920 -0.01330 C10 0.04820 0.08900 0.05620 -0.03050 0.03800 -0.01470 C14 0.07300 0.09600 0.05710 -0.05200 0.04170 -0.03000 C2' 0.09300 0.07600 0.07500 -0.05800 0.06300 -0.02900 C3' 0.06200 0.07200 0.04700 -0.03500 0.03100 -0.01200 C4' 0.03600 0.08500 0.02900 -0.03100 0.01500 -0.00700 C5' 0.05400 0.08500 0.03300 -0.04100 0.02500 -0.02000 C11' 0.06700 0.08600 0.07100 -0.04700 0.04300 -0.01700 C13' 0.07000 0.07300 0.04800 -0.03700 0.04700 -0.01700 C14' 0.10400 0.06000 0.05600 -0.04000 0.04000 -0.02000 C15' 0.05900 0.06600 0.05900 -0.02700 0.04200 -0.01400 C2" 0.06200 0.07100 0.04800 -0.03600 0.04500 -0.01700 C11" 0.02200 0.03700 0.04000 -0.01400 0.02300 -0.00300 C12" 0.03200 0.06100 0.05400 -0.01800 0.02200 0.01000 C3" 0.06400 0.06300 0.04300 -0.02900 0.04000 -0.00800 C13" 0.05500 0.05900 0.05200 -0.01500 0.02200 -0.00600 C14" 0.05200 0.04300 0.04300 -0.02000 -0.02000 -0.01100