#------------------------------------------------------------------------------ #$Date: 2010-01-30 15:59:17 +0200 (Sat, 30 Jan 2010) $ #$Revision: 966 $ #$URL: file:///home/coder/svn-repositories/cod/cif/2/2104489.cif $ #------------------------------------------------------------------------------ # # This file is available in the Crystallography Open Database (COD), # http://www.crystallography.net/. The original data for this entry # were provided by IUCr Journals, http://journals.iucr.org/. # # 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_2104489 loop_ _publ_author_name 'Marsh, Richard E.' _publ_section_title ; Space groups P1 and Cc: how are they doing? ; _journal_coeditor_code BK5088 _journal_issue 6 _journal_name_full 'Acta Crystallographica Section B' _journal_page_first 782 _journal_page_last 783 _journal_volume 65 _journal_year 2009 _chemical_formula_moiety 'C54 H18 F20 N6 Ru, 3(C H2 Cl2)' _chemical_formula_sum 'C57 H24 Cl6 F20 N6 Ru' _chemical_formula_weight 1486.6 _chemical_name_systematic ; Dipyridine-(5,10,15,20-tetrakis(pentafluorophenyl)prophyrinato)- ruthenium(ii) tri(dichloromethane) solvate. ; _space_group_IT_number 15 _symmetry_cell_setting Monoclinic _symmetry_space_group_name_Hall '-C 2yc' _symmetry_space_group_name_H-M 'C 1 2/c 1' _cell_angle_alpha 90.00 _cell_angle_beta 113.669(2) _cell_angle_gamma 90.00 _cell_formula_units_Z 4 _cell_length_a 26.593(3) _cell_length_b 8.8500(10) _cell_length_c 27.101(3) _cell_measurement_temperature 294(2) _cell_volume 5841.7(12) _diffrn_radiation_type MoK\a _diffrn_radiation_wavelength 0.71073 _exptl_crystal_colour RED _exptl_crystal_density_diffrn 1.690 _exptl_crystal_description PLATE _exptl_crystal_F_000 2936 _[local]_cod_data_source_file bk5088.cif _[local]_cod_data_source_block IREFEQ _[local]_cod_cif_authors_sg_H-M C2/c loop_ _symmetry_equiv_pos_as_xyz 'x, y, z' '-x, y, 1/2-z' '-x, -y, -z' 'x, -y, z+1/2' 'x+1/2, y+1/2, z' '1/2-x, 1/2+y, 1/2-z' '1/2-x, 1/2-y, -z' 'x+1/2, -y+1/2, z+1/2' loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy Ru1 Ru 0.25 0.25 0.5 1 F1 F 0.29968 0.6259 0.37153 1 F2 F 0.32116 0.7186 0.28733 1 F3 F 0.33120 0.5150 0.21768 1 F4 F 0.31710 0.2172 0.23167 1 F5 F 0.29544 0.1236 0.31530 1 F6 F 0.06147 0.6226 0.42835 1 F7 F -0.04354 0.6824 0.36495 1 F8 F -0.10426 0.4779 0.29182 1 F9 F -0.05944 0.2116 0.28225 1 F10 F 0.04532 0.1498 0.34707 1 N1 N 0.20786 0.3255 0.42318 1 N2 N 0.18056 0.2681 0.51446 1 N3 N 0.27524 0.4699 0.52944 1 C1 C 0.28292 0.3246 0.39230 1 C2 C 0.22840 0.3490 0.38485 1 C3 C 0.18457 0.3963 0.33513 1 H1 H 0.1877 0.4193 0.3030 1 C4 C 0.13870 0.4006 0.34400 1 H2 H 0.1040 0.4270 0.3190 1 C5 C 0.15258 0.3568 0.39930 1 C6 C 0.11620 0.3495 0.42418 1 C7 C 0.12958 0.3105 0.47822 1 C8 C 0.09104 0.3002 0.50336 1 H3 H 0.0538 0.3232 0.4874 1 C9 C 0.11858 0.2518 0.55391 1 H4 H 0.1042 0.2348 0.5795 1 C10 C 0.17469 0.2312 0.56102 1 C11 C 0.29770 0.3714 0.34628 1 C12 C 0.30220 0.2716 0.31004 1 C13 C 0.31424 0.3164 0.26712 1 C14 C 0.32086 0.4673 0.25973 1 C15 C 0.31584 0.5698 0.29480 1 C16 C 0.30442 0.5212 0.33750 1 C17 C 0.02464 0.2845 0.35216 1 C18 C -0.02885 0.3144 0.31896 1 C19 C -0.05200 0.4461 0.32372 1 C20 C -0.02126 0.5498 0.36097 1 C21 C 0.03284 0.5184 0.39304 1 C22 C 0.05724 0.3857 0.39000 1 C23 C 0.27168 0.5172 0.57555 1 H5 H 0.2548 0.4545 0.5930 1 C24 C 0.29301 0.6596 0.59768 1 H6 H 0.2904 0.6925 0.6299 1 C25 C 0.31740 0.7502 0.57282 1 H7 H 0.3322 0.8455 0.5878 1 C26 C 0.32018 0.7011 0.52552 1 H8 H 0.3370 0.7633 0.5079 1 C27 C 0.29855 0.5615 0.50336 1 H9 H 0.2999 0.5297 0.4704 1 C28 C -0.0635 0.1481 0.4600 1 H10 H -0.0944 0.0944 0.4601 1 H11 H -0.0354 0.1488 0.4954 1 Cl1 Cl -0.08227 0.32588 0.44124 1 Cl2 Cl -0.03976 0.05834 0.41860 1 C29 C 0.5 0.3649 0.25 1 H12 H 0.4937 0.4269 0.2756 1 Cl3 Cl 0.44452 0.2609 0.21810 1 loop_ _geom_bond_atom_site_label_1 _geom_bond_atom_site_label_2 _geom_bond_distance _geom_bond_site_symmetry_1 _geom_bond_site_symmetry_2 _geom_bond_publ_flag Ru1 N1 2.0404 . . yes Ru1 N2 2.0421 . . yes Ru1 N3 2.1082 . . yes Ru1 N1 2.0404 . 7_556 yes Ru1 N2 2.0421 . 7_556 yes Ru1 N3 2.1082 . 7_556 yes Cl1 C28 1.6671 . . yes Cl2 C28 1.6903 . . yes Cl3 C29 1.6575 . . yes F1 C16 1.3485 . . yes F2 C15 1.3484 . . yes F3 C14 1.3432 . . yes F4 C13 1.3260 . . yes F5 C12 1.3375 . . yes F6 C21 1.3270 . . yes F7 C20 1.3383 . . yes F8 C19 1.3392 . . yes F9 C18 1.3526 . . yes F10 C17 1.3429 . . yes N1 C2 1.3698 . . yes N1 C5 1.3758 . . yes N2 C10 1.3716 . . yes N2 C7 1.3690 . . yes N3 C23 1.3567 . . yes N3 C27 1.3758 . . yes C1 C11 1.5083 . . no C1 C10 1.4036 . 7_556 no C1 C2 1.3980 . . no C2 C3 1.4451 . . no C3 C4 1.3352 . . no C4 C5 1.4451 . . no C5 C6 1.3851 . . no C6 C7 1.4044 . . no C6 C22 1.5010 . . no C7 C8 1.4435 . . no C8 C9 1.3383 . . no C9 C10 1.4374 . . no C11 C16 1.3712 . . no C11 C12 1.3614 . . no C12 C13 1.3826 . . no C13 C14 1.3722 . . no C14 C15 1.3586 . . no C15 C16 1.3779 . . no C17 C18 1.3694 . . no C17 C22 1.3753 . . no C18 C19 1.3483 . . no C19 C20 1.3664 . . no C20 C21 1.3778 . . no C21 C22 1.3601 . . no C23 C24 1.4130 . . no C24 C25 1.3669 . . no C25 C26 1.3833 . . no C26 C27 1.3930 . . no C3 H1 0.9300 . . no C4 H2 0.9300 . . no C8 H3 0.9300 . . no C9 H4 0.9300 . . no C23 H5 0.9500 . . no C24 H6 0.9500 . . no C25 H7 0.9500 . . no C26 H8 0.9500 . . no C27 H9 0.9500 . . no C28 H10 0.9500 . . no C28 H11 0.9500 . . no C29 H12 0.9500 . . no C29 H12 0.9500 . 2_655 no loop_ _geom_angle_atom_site_label_1 _geom_angle_atom_site_label_2 _geom_angle_atom_site_label_3 _geom_angle _geom_angle_site_symmetry_1 _geom_angle_site_symmetry_2 _geom_angle_site_symmetry_3 _geom_angle_publ_flag N1 Ru1 N2 90.09 . . . yes N1 Ru1 N3 92.57 . . . yes N1 Ru1 N1 180.00 . . 7_556 yes N1 Ru1 N2 89.91 . . 7_556 yes N1 Ru1 N3 87.43 . . 7_556 yes N2 Ru1 N3 91.72 . . . yes N1 Ru1 N2 89.91 7_556 . . yes N2 Ru1 N2 180.00 . . 7_556 yes N2 Ru1 N3 88.28 . . 7_556 yes N1 Ru1 N3 87.43 7_556 . . yes N2 Ru1 N3 88.28 7_556 . . yes N3 Ru1 N3 180.00 . . 7_556 yes N1 Ru1 N2 90.09 7_556 . 7_556 yes N1 Ru1 N3 92.57 7_556 . 7_556 yes N2 Ru1 N3 91.72 7_556 . 7_556 yes Ru1 N1 C2 126.91 . . . yes Ru1 N1 C5 126.25 . . . yes C2 N1 C5 106.79 . . . yes Ru1 N2 C7 126.52 . . . yes Ru1 N2 C10 127.12 . . . yes C7 N2 C10 106.24 . . . yes Ru1 N3 C23 120.27 . . . yes Ru1 N3 C27 119.35 . . . yes C23 N3 C27 120.25 . . . yes C2 C1 C11 115.95 . . . no C2 C1 C10 126.56 . . 7_556 no C10 C1 C11 117.41 7_556 . . no N1 C2 C1 124.97 . . . yes N1 C2 C3 109.46 . . . yes C1 C2 C3 125.51 . . . no C2 C3 C4 107.07 . . . no C3 C4 C5 107.92 . . . no N1 C5 C4 108.76 . . . yes N1 C5 C6 125.79 . . . yes C4 C5 C6 125.44 . . . no C5 C6 C7 125.81 . . . no C5 C6 C22 116.77 . . . no C7 C6 C22 117.43 . . . no N2 C7 C6 125.37 . . . yes N2 C7 C8 109.29 . . . yes C6 C7 C8 125.25 . . . no C7 C8 C9 107.63 . . . no C8 C9 C10 106.85 . . . no N2 C10 C9 109.99 . . . yes N2 C10 C1 124.48 . . 7_556 yes C1 C10 C9 125.48 7_556 . . no C1 C11 C12 123.09 . . . no C1 C11 C16 120.29 . . . no C12 C11 C16 116.53 . . . no F5 C12 C11 120.26 . . . yes F5 C12 C13 117.19 . . . yes C11 C12 C13 122.55 . . . no F4 C13 C12 121.31 . . . yes F4 C13 C14 119.38 . . . yes C12 C13 C14 119.24 . . . no F3 C14 C13 120.78 . . . yes F3 C14 C15 119.65 . . . yes C13 C14 C15 119.56 . . . no F2 C15 C14 120.09 . . . yes F2 C15 C16 120.18 . . . yes C14 C15 C16 119.72 . . . no F1 C16 C11 119.42 . . . yes F1 C16 C15 118.20 . . . yes C11 C16 C15 122.38 . . . no F10 C17 C18 117.66 . . . yes F10 C17 C22 119.54 . . . yes C18 C17 C22 122.79 . . . no F9 C18 C17 120.84 . . . yes F9 C18 C19 119.27 . . . yes C17 C18 C19 119.86 . . . no F8 C19 C18 121.02 . . . yes F8 C19 C20 119.59 . . . yes C18 C19 C20 119.38 . . . no F7 C20 C19 119.71 . . . yes F7 C20 C21 120.66 . . . yes C19 C20 C21 119.61 . . . no F6 C21 C20 117.79 . . . yes F6 C21 C22 119.62 . . . yes C20 C21 C22 122.59 . . . no C6 C22 C17 120.71 . . . no C6 C22 C21 123.54 . . . no C17 C22 C21 115.73 . . . no N3 C23 C24 120.10 . . . yes C23 C24 C25 120.20 . . . no C24 C25 C26 119.01 . . . no C25 C26 C27 120.77 . . . no N3 C27 C26 119.63 . . . yes Cl1 C28 Cl2 112.77 . . . yes _cod_database_code 2104489