#------------------------------------------------------------------------------ #$Date: 2008-01-26 15:05:32 +0200 (Sat, 26 Jan 2008) $ #$Revision: 19 $ #$URL: file:///home/coder/svn-repositories/cod/cif/2/2100000.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_2100000 _journal_name_full 'Acta Crystallographica, Section B' _journal_year 2005 _journal_volume 61 _journal_page_first 37 _journal_page_last 45 _publ_section_title ; Determination of the crystal structure of the violet pigment C22H12Cl2N6O4 from a non-indexed X-ray powder diagram ; loop_ _publ_author_name 'Schmidt, Martin U.' 'Ermrich, Martin' 'Dinnebier, Robert E.' _chemical_name_common 'Bis(N-methyl-imidazolono)triphendioxazine' _chemical_formula_moiety 'C22 H12 Cl2 N6 O4' _chemical_formula_sum 'C22 H12 Cl2 N6 O4' _chemical_formula_weight 495.3 _symmetry_cell_setting triclinic _symmetry_space_group_name_H-M 'P -1' loop_ _symmetry_equiv_pos_as_xyz 'x, y, z' '-x, -y, -z' _cell_length_a 4.2753(15) _cell_length_b 8.311(3) _cell_length_c 14.092(5) _cell_angle_alpha 107.23(3) _cell_angle_beta 93.53(2) _cell_angle_gamma 97.17(3) _cell_volume 472.0(3) _cell_formula_units_Z 1 _cell_measurement_temperature 293(10) _exptl_crystal_density_diffrn 1.742 _diffrn_ambient_temperature 293 loop_ _atom_site_label _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_U_iso_or_equiv _atom_site_adp_type _atom_site_calc_flag _atom_site_refinement_flags _atom_site_occupancy _atom_site_disorder_assembly _atom_site_disorder_group _atom_site_type_symbol C1 0.05795000 -0.14104000 0.03130000 0.0 Uiso calc R 1 . . C C2 0.23043000 0.02443000 0.08370000 0.0 Uiso calc R 1 . . C C3 0.15843000 0.16338000 0.04733000 0.0 Uiso calc R 1 . . C O4 0.31404000 0.32352000 0.09386000 0.0 Uiso calc R 1 . . O C5 0.53528000 0.34715000 0.17420000 0.0 Uiso calc R 1 . . C C6 0.59515000 0.20735000 0.20612000 0.0 Uiso calc R 1 . . C N7 0.43886000 0.04392000 0.15959000 0.0 Uiso calc R 1 . . N Cl8 0.13283000 -0.31079000 0.07087000 0.0 Uiso calc R 1 . . Cl C9 0.68490000 0.51019000 0.21830000 0.0 Uiso calc R 1 . . C C10 0.90776000 0.53398000 0.29924000 0.0 Uiso calc R 1 . . C C11 0.97645000 0.39784000 0.33418000 0.0 Uiso calc R 1 . . C C12 0.81955000 0.23540000 0.28733000 0.0 Uiso calc R 1 . . C N13 1.21072000 0.46936000 0.41602000 0.0 Uiso calc R 1 . . N C14 1.27974000 0.64470000 0.42939000 0.0 Uiso calc R 1 . . C O15 1.47337000 0.74718000 0.49401000 0.0 Uiso calc R 1 . . O N16 1.09234000 0.68229000 0.35732000 0.0 Uiso calc R 1 . . N C17 1.09366000 0.85003000 0.34613000 0.0 Uiso calc R 1 . . C H18 0.63464000 0.61043000 0.19270000 0.0 Uiso calc R 1 . . H H19 0.86889000 0.13472000 0.31263000 0.0 Uiso calc R 1 . . H H20 1.31373000 0.40765000 0.45849000 0.0 Uiso calc R 1 . . H H21 1.10320000 0.93834000 0.41628000 0.0 Uiso calc R 1 . . H H22 0.89605000 0.84880000 0.29907000 0.0 Uiso calc R 1 . . H H23 1.29311000 0.87929000 0.31237000 0.0 Uiso calc R 1 . . H 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 C1 C2 . 1.4349000 no C1 Cl8 . 1.7207000 no C2 C3 . 1.4529000 no C2 N7 . 1.3070000 no C3 O4 . 1.3611000 no O4 C5 . 1.3803000 no C5 C6 . 1.4098000 no C5 C9 . 1.3666000 no C6 N7 . 1.3833000 no C6 C12 . 1.3912000 no C9 C10 . 1.3905000 no C9 H18 . 1.0409000 no C10 C11 . 1.4157000 no C10 N16 . 1.3756000 no C11 C12 . 1.3785000 no C11 N13 . 1.4106000 no C12 H19 . 1.0408000 no N13 C14 . 1.4034000 no N13 H20 . 1.0104000 no C14 O15 . 1.2296000 no C14 N16 . 1.3861000 no N16 C17 . 1.4481000 no C17 H21 . 1.0370000 no C17 H22 . 1.0385000 no C17 H23 . 1.0389000 no