#------------------------------------------------------------------------------ #$Date: 2008-01-13 23:15:36 +0100 (Sun, 13 Jan 2008) $ #$Revision: 14 $ #$URL: svn://www.crystallography.net/cod/cif/2/2100122.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_2100122 _journal_name_full 'Acta Crystallographica, Section B' _journal_year 2005 _journal_volume 61 _journal_page_first 359 _journal_page_last 359 loop_ _publ_author_name 'Richard E. Marsh' _publ_section_title ; Space group P1: an update ; _chemical_formula_sum 'not given' _symmetry_space_group_name_H-M 'P -1' _space_group_crystal_system triclinic _cell_length_a 8.9790 _cell_length_b 10.6510 _cell_length_c 10.7360 _cell_angle_alpha 100.77 _cell_angle_beta 99.56 _cell_angle_gamma 114.06 loop_ _atom_site_label _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_type_symbol Co1 0.50000 0.00000 1.00000 Co H1 0.50000 0.00000 0.50000 H F1 0.74320 0.63100 0.66980 F F2 0.85300 0.50400 0.66355 F F3 0.80695 0.56835 0.82120 F F4 0.11910 0.34320 0.76305 F F5 0.10085 0.39420 0.61950 F F6 -0.00200 0.22145 0.62245 F O1 0.37740 0.00845 0.52680 O C1 0.39970 0.13960 0.57575 C C2 0.26090 0.16140 0.59350 C C3 0.27820 0.29700 0.64305 C C4 0.43390 0.41705 0.67905 C C5 0.57415 0.39650 0.66285 C C6 0.55835 0.26045 0.61390 C C7 0.12875 0.32030 0.66505 C C8 0.74155 0.52330 0.70315 C H2 0.13935 0.07885 0.56470 H H3 0.44730 0.51645 0.71190 H H4 0.66360 0.25065 0.60145 H C17 0.62100 0.14970 0.90870 C C18 0.58030 0.01100 0.83255 C C19 0.40080 -0.07220 0.79920 C C20 0.33095 0.01375 0.85670 C C21 0.46685 0.15275 0.92445 C C22 0.79430 0.27580 0.96090 C C23 0.70215 -0.03745 0.78650 C C24 0.29970 -0.22485 0.71345 C C25 0.14540 -0.03250 0.84205 C C26 0.45020 0.28105 0.99300 C H11 0.82550 0.04945 0.82570 H H12 0.69675 -0.12205 0.81815 H H13 0.67400 -0.06145 0.68465 H H14 0.38755 -0.26240 0.68580 H H15 0.23305 -0.28810 0.76405 H H16 0.22510 -0.22760 0.62950 H