#------------------------------------------------------------------------------ #$Date: 2016-02-14 06:40:26 +0200 (Sun, 14 Feb 2016) $ #$Revision: 176432 $ #$URL: file:///home/coder/svn-repositories/cod/cif/2/10/02/2100202.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_2100202 loop_ _publ_author_name 'Derollez, Patrick' 'Correia, Nat\'alia T.' 'Dan\`ede, Florence' 'Capet, Fr\'ed\'eric' 'Affouard, Fr\'ed\'eric' 'Lefebvre, Jacques' 'Descamps, Marc' _publ_section_title ; Ab initio structure determination of the high-temperature phase of anhydrous caffeine by X-ray powder diffraction ; _journal_issue 3 _journal_name_full 'Acta Crystallographica Section B' _journal_page_first 329 _journal_page_last 334 _journal_paper_doi 10.1107/S010876810500546X _journal_volume 61 _journal_year 2005 _chemical_formula_moiety 'C8 H10 N4 O2' _chemical_formula_sum 'C8 H10 N4 O2' _chemical_formula_weight 194.20 _chemical_name_common caffeine _chemical_name_systematic ' ?' _space_group_IT_number 161 _symmetry_cell_setting trigonal _symmetry_space_group_name_Hall 'R 3 -2"c' _symmetry_space_group_name_H-M 'R 3 c :H' _cell_angle_alpha 90.00000 _cell_angle_beta 90.00000 _cell_angle_gamma 120.00000 _cell_formula_units_Z 6 _cell_length_a 14.9372(5) _cell_length_b 14.9372(5) _cell_length_c 6.8980(2) _cell_measurement_temperature 278 _cell_volume 1332.88(7) _computing_structure_refinement FULLPROF _diffrn_radiation_type 'Cu K\a' _diffrn_radiation_wavelength 1.54056 _exptl_absorpt_coefficient_mu 0.912 _refine_ls_number_parameters 47 _refine_ls_number_reflns 222 _refine_ls_number_restraints 0 _cod_data_source_file lc5020.cif _cod_data_source_block caffeine _cod_depositor_comments ; The following automatic conversions were performed: '_symmetry_cell_setting' value 'Trigonal' changed to 'trigonal' 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 The following automatic conversions were performed: '_symmetry_cell_setting' value 'Trigonal' changed to 'trigonal' 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_values 1715 2011-07-08 13:25:40Z adriana ; _cod_original_sg_symbol_Hall 'R 3 -2"C' _cod_original_sg_symbol_H-M 'R 3 c' _cod_database_code 2100202 loop_ _symmetry_equiv_pos_as_xyz x,y,z -y,x-y,z -x+y,-x,z -y,-x,z+1/2 -x+y,y,z+1/2 x,x-y,z+1/2 x+2/3,y+1/3,z+1/3 -y+2/3,x-y+1/3,z+1/3 -x+y+2/3,-x+1/3,z+1/3 -y+2/3,-x+1/3,z+5/6 -x+y+2/3,y+1/3,z+5/6 x+2/3,x-y+1/3,z+5/6 x+1/3,y+2/3,z+2/3 -y+1/3,x-y+2/3,z+2/3 -x+y+1/3,-x+2/3,z+2/3 -y+1/3,-x+2/3,z+1/6 -x+y+1/3,y+2/3,z+1/6 x+1/3,x-y+2/3,z+1/6 loop_ _atom_site_label _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_U_iso_or_equiv _atom_site_adp_type _atom_site_occupancy _atom_site_type_symbol C5 -0.06613 -0.06314 0.09562 0.00000 Uiso 1.00000 C C4 0.02779 -0.05534 0.10000 0.00000 Uiso 1.00000 C N3 0.11676 0.04116 0.08226 0.00000 Uiso 1.00000 N C2 0.10866 0.12960 0.06000 0.00000 Uiso 1.00000 C O11 0.18634 0.21385 0.04451 0.00000 Uiso 1.00000 O N1 0.01159 0.12154 0.05547 0.00000 Uiso 1.00000 N C6 -0.07738 0.02504 0.07321 0.00000 Uiso 1.00000 C O13 -0.16212 0.01800 0.06926 0.00000 Uiso 1.00000 O N7 -0.13793 -0.16353 0.11547 0.00000 Uiso 1.00000 N N9 0.01389 -0.15092 0.12255 0.00000 Uiso 1.00000 N C8 -0.08863 -0.21778 0.13210 0.00000 Uiso 1.00000 C C14 -0.25110 -0.20663 0.11847 0.00000 Uiso 1.00000 C C12 0.21968 0.04971 0.08706 0.00000 Uiso 1.00000 C C10 0.00300 0.21530 0.03186 0.00000 Uiso 1.00000 C H8 -0.12146 -0.29285 0.14834 0.00000 Uiso 1.00000 H H14a -0.27317 -0.19028 -0.00382 0.00000 Uiso 1.00000 H H14b -0.28567 -0.28182 0.13462 0.00000 Uiso 1.00000 H H14c -0.26951 -0.17639 0.22660 0.00000 Uiso 1.00000 H H12a 0.22513 0.00926 -0.01943 0.00000 Uiso 1.00000 H H12b 0.27338 0.12237 0.07281 0.00000 Uiso 1.00000 H H12c 0.22878 0.02315 0.21098 0.00000 Uiso 1.00000 H H10a 0.03488 0.24909 -0.09109 0.00000 Uiso 1.00000 H H10b -0.07008 0.19602 0.03170 0.00000 Uiso 1.00000 H H10c 0.03791 0.26293 0.13930 0.00000 Uiso 1.00000 H loop_ _atom_type_symbol _atom_type_scat_dispersion_real _atom_type_scat_dispersion_imag _atom_type_scat_source c 0.01700 0.00900 International_Tables_for_Crystallography_Vol.C(1991)_Tables_6.1.1.4_and_6.1.1.5 n 0.02900 0.01800 International_Tables_for_Crystallography_Vol.C(1991)_Tables_6.1.1.4_and_6.1.1.5 o 0.04700 0.03200 International_Tables_for_Crystallography_Vol.C(1991)_Tables_6.1.1.4_and_6.1.1.5 h 0.00000 0.00000 International_Tables_for_Crystallography_Vol.C(1991)_Tables_6.1.1.4_and_6.1.1.5