#------------------------------------------------------------------------------ #$Date: 2017-10-13 08:28:26 +0300 (Fri, 13 Oct 2017) $ #$Revision: 201972 $ #$URL: file:///home/coder/svn-repositories/cod/cif/2/10/00/2100000.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_2100000 loop_ _publ_author_name 'Schmidt, Martin U.' 'Ermrich, Martin' 'Dinnebier, Robert E.' _publ_section_title ; Determination of the structure of the violet pigment C~22~H~12~Cl~2~N~6~O~4~ from a non-indexed X-ray powder diagram ; _journal_issue 1 _journal_name_full 'Acta Crystallographica Section B' _journal_page_first 37 _journal_page_last 45 _journal_paper_doi 10.1107/S010876810402693X _journal_volume 61 _journal_year 2005 _chemical_formula_moiety 'C22 H12 Cl2 N6 O4' _chemical_formula_sum 'C22 H12 Cl2 N6 O4' _chemical_formula_weight 495.3 _chemical_name_common Bis(N-methyl-imidazolono)triphendioxazine _chemical_name_systematic ; 6,14-Dichlor-1,9-dimethyl-1,3,9,11-tetrahydro-diimidazo[4,5-b:4',5'-m] triphendioxazin-2,10-dion ; _space_group_IT_number 2 _symmetry_cell_setting triclinic _symmetry_space_group_name_Hall '-P 1' _symmetry_space_group_name_H-M 'P -1' _atom_sites_solution_hydrogens 'energy minimization' _atom_sites_solution_primary 'energy minimization' _atom_sites_solution_secondary 'energy minimization' _cell_angle_alpha 107.23(3) _cell_angle_beta 93.53(2) _cell_angle_gamma 97.17(3) _cell_formula_units_Z 1 _cell_length_a 4.2753(15) _cell_length_b 8.311(3) _cell_length_c 14.092(5) _cell_measurement_temperature 293(10) _cell_measurement_theta_max 17 _cell_measurement_theta_min 1.5 _cell_volume 471.9(3) _computing_cell_refinement Fullprof _computing_data_reduction Fullprof _computing_structure_refinement Fullprof _computing_structure_solution 'CRYSCA (Energy minimization, M.U. Schmidt and H. Kalkhof, 1999)' _diffrn_ambient_temperature 293 _diffrn_measured_fraction_theta_full 1.000 _diffrn_measured_fraction_theta_max 1.000 _diffrn_measurement_device 'STOE Stadi-P, 0.7mm Capillary' _diffrn_measurement_method Transmission _diffrn_radiation_monochromator Ge-111 _diffrn_radiation_source X-ray _diffrn_radiation_type Cu-Ka _diffrn_radiation_wavelength 1.54059 _diffrn_reflns_number 109 _diffrn_reflns_theta_full 17 _diffrn_reflns_theta_max 17 _diffrn_reflns_theta_min 1.5 _diffrn_standards_number 0 _exptl_absorpt_correction_type none _exptl_crystal_colour dark_violet _exptl_crystal_density_diffrn 1.742 _exptl_crystal_density_method 'not measured' _exptl_crystal_description powder _exptl_crystal_F_000 252 _refine_ls_goodness_of_fit_ref 11.5 _refine_ls_hydrogen_treatment calc _refine_ls_number_parameters 9 _refine_ls_number_reflns 109 _refine_ls_number_restraints 3 _refine_ls_R_factor_all 0.162 _refine_ls_wR_factor_ref 0.212 _reflns_number_total 109 _cod_data_source_file av5015.cif _cod_data_source_block I _cod_original_cell_volume 472.0(3) _cod_database_code 2100000 loop_ _symmetry_equiv_pos_as_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_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_ _atom_type_symbol _atom_type_description _atom_type_scat_dispersion_real _atom_type_scat_dispersion_imag _atom_type_scat_source C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' Cl Cl ? ? 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' loop_ _geom_angle_atom_site_label_1 _geom_angle_atom_site_label_2 _geom_angle_atom_site_label_3 _geom_angle _geom_angle_publ_flag C2 C1 Cl8 118.4468000 no C1 C2 C3 116.2728000 no C1 C2 N7 120.1458000 no C3 C2 N7 123.5814000 no C2 C3 O4 119.1306000 no C3 O4 C5 118.3039000 no O4 C5 C6 120.0153000 no O4 C5 C9 116.0361000 no C6 C5 C9 123.9486000 no C5 C6 N7 122.3299000 no C5 C6 C12 118.612000 no N7 C6 C12 119.0580000 no C2 N7 C6 116.6389000 no C5 C9 C10 116.0303000 no C5 C9 H18 121.8652000 no C10 C9 H18 122.1045000 no C9 C10 C11 122.1954000 no C9 C10 N16 128.6816000 no C11 C10 N16 109.1231000 no C10 C11 C12 119.7465000 no C10 C11 N13 106.2138000 no C12 C11 N13 134.0398000 no C6 C12 C11 119.4672000 no C6 C12 H19 120.3846000 no C11 C12 H19 120.1482000 no C11 N13 C14 107.9976000 no C11 N13 H20 127.0901000 no C14 N13 H20 124.9123000 no N13 C14 O15 125.7657000 no N13 C14 N16 108.2848000 no O15 C14 N16 125.9495000 no C10 N16 C14 108.3808000 no C10 N16 C17 126.4254000 no C14 N16 C17 125.1939000 no N16 C17 H21 108.8894000 no N16 C17 H22 109.3328000 no N16 C17 H23 108.8735000 no H21 C17 H22 112.9502000 no H21 C17 H23 109.2285000 no H22 C17 H23 107.4900000 no 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 loop_ _cod_related_entry_id _cod_related_entry_database _cod_related_entry_code 1 ChemSpider 19264888