#------------------------------------------------------------------------------ #$Date: 2011-01-02 22:00:31 +0200 (Sun, 02 Jan 2011) $ #$Revision: 5310 $ #$URL: file:///home/coder/svn-repositories/cod/cif/2/2200234.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_2200234 loop_ _publ_author_name 'Bond, Andrew D.' 'Davies, John E.' 'Griffiths, Joanne' 'Rawson, Jeremy M.' _publ_section_title ; Pentafluorobenzonitrile ; _journal_name_full 'Acta Crystallographica, Section E' _journal_page_first o231 _journal_page_last o233 _journal_volume 57 _journal_year 2001 _chemical_formula_iupac 'C7 F5 N' _chemical_formula_moiety 'C7 F5 N' _chemical_formula_sum 'C7 F5 N' _chemical_formula_weight 193.08 _chemical_melting_point 268 _chemical_name_common Pentafluorobenzonitrile _symmetry_cell_setting orthorhombic _symmetry_space_group_name_H-M 'C m c a' _cell_angle_alpha 90.00 _cell_angle_beta 90.00 _cell_angle_gamma 90.00 _cell_formula_units_Z 8 _cell_length_a 7.6864(5) _cell_length_b 9.5175(3) _cell_length_c 18.3480(12) _cell_measurement_temperature 180(2) _cell_volume 1342.25(13) _diffrn_ambient_temperature 180(2) _exptl_crystal_density_diffrn 1.911 _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 2200234 loop_ _symmetry_equiv_pos_as_xyz 'x, y, z' '-x, -y+1/2, z+1/2' '-x, y+1/2, -z+1/2' 'x, -y, -z' 'x+1/2, y+1/2, z' '-x+1/2, -y+1, z+1/2' '-x+1/2, y+1, -z+1/2' 'x+1/2, -y+1/2, -z' '-x, -y, -z' 'x, y-1/2, -z-1/2' 'x, -y-1/2, z-1/2' '-x, y, z' '-x+1/2, -y+1/2, -z' 'x+1/2, y, -z-1/2' 'x+1/2, -y, z-1/2' '-x+1/2, y+1/2, z' 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 F3 .0277(5) .0426(5) .0531(6) .0058(3) .0084(4) .0006(4) F4 .0378(5) .0462(6) .0510(6) -.0153(4) -.0104(4) -.0009(4) F5 .0697(9) .0305(7) .0374(7) .000 .000 -.0114(5) N1 .0715(13) .0343(9) .0380(10) .000 .000 -.0081(7) C1 .0419(10) .0266(8) .0290(9) .000 .000 .0011(7) C2 .0313(9) .0223(8) .0235(8) .000 .000 .0020(6) C3 .0263(7) .0268(6) .0288(6) .0023(4) .0023(5) .0048(5) C4 .0302(7) .0297(7) .0287(7) -.0072(5) -.0045(5) .0035(5) C5 .0434(11) .0233(8) .0229(9) .000 .000 -.0022(6) loop_ _atom_site_label _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_U_iso_or_equiv _atom_site_thermal_displace_type _atom_site_calc_flag _atom_site_refinement_flags _atom_site_occupancy _atom_site_disorder_group _atom_site_type_symbol F3 .19431(11) .13388(9) .65670(5) .0411(3) Uani d . 1 . F F4 .19455(12) -.09958(10) .57154(5) .0450(3) Uani d . 1 . F F5 .5000 -.21505(12) .53032(7) .0459(4) Uani d S 1 . F N1 .5000 .3606(2) .73871(10) .0479(5) Uani d S 1 . N C1 .5000 .2619(2) .70317(10) .0325(4) Uani d S 1 . C C2 .5000 .1383(2) .65861(9) .0257(4) Uani d S 1 . C C3 .3447(2) .07690(13) .63639(7) .0273(3) Uani d . 1 . C C4 .3441(2) -.04187(13) .59347(7) .0295(4) Uani d . 1 . C C5 .5000 -.1014(2) .57246(9) .0298(4) Uani d S 1 . C loop_ _geom_bond_atom_site_label_1 _geom_bond_atom_site_label_2 _geom_bond_site_symmetry_2 _geom_bond_distance _geom_bond_publ_flag F3 C3 . 1.3299(15) ? F4 C4 . 1.3360(14) ? F5 C5 . 1.330(2) ? N1 C1 . 1.144(3) ? C1 C2 . 1.432(2) ? C2 C3 . 1.390(2) ? C2 C3 12_655 1.3905(15) ? C3 C4 . 1.378(2) ? C4 C5 . 1.381(2) ? C5 C4 12_655 1.381(2) ?