#------------------------------------------------------------------------------ #$Date: 2011-09-10 04:16:28 +0100 (Sat, 10 Sep 2011) $ #$Revision: 25271 $ #$URL: svn://www.crystallography.net/cod/cif/2/2007015.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_2007015 loop_ _publ_author_name 'Batchelor, E.' 'Jones, W.' _publ_section_title ; Citraconic Acid ; _journal_issue 2 _journal_name_full 'Acta Crystallographica Section C' _journal_page_first 238 _journal_page_last 240 _journal_volume 54 _journal_year 1998 _chemical_formula_moiety 'C5 H6 O4' _chemical_formula_sum 'C5 H6 O4' _chemical_formula_weight 130.10 _chemical_melting_point .88E-94 _chemical_name_common 'Citraconic acid' _chemical_name_systematic ; 2-methyl-2-butenedioic acid ; _space_group_IT_number 2 _symmetry_cell_setting triclinic _symmetry_space_group_name_Hall '-P 1' _symmetry_space_group_name_H-M 'P -1' _audit_creation_method shelxl _cell_angle_alpha 88.860(9) _cell_angle_beta 71.254(8) _cell_angle_gamma 81.261(9) _cell_formula_units_Z 2 _cell_length_a 5.4239(5) _cell_length_b 7.1863(9) _cell_length_c 8.1732(8) _cell_measurement_reflns_used 25 _cell_measurement_temperature 295(2) _cell_measurement_theta_max 20 _cell_measurement_theta_min 15 _cell_volume 298.03(6) _computing_cell_refinement 'SETANG CAD4 Software' _computing_data_collection 'CAD4 Software (Enraf-Nonius, 1989)' _computing_data_reduction 'TEXSAN (Molecular Structure Corporation, 1995)' _computing_molecular_graphics TEXSAN _computing_publication_material SHELXL93 _computing_structure_refinement 'SHELXL93 (Sheldrick, 1993)' _computing_structure_solution 'SHELXS86 (Sheldrick, 1990)' _diffrn_ambient_temperature 295(2) _diffrn_measurement_device 'Enraf Nonius CAD4' _diffrn_measurement_method \w _diffrn_radiation_monochromator graphite _diffrn_radiation_source 'fine-focus sealed tube' _diffrn_radiation_type MoK\a _diffrn_radiation_wavelength 0.71069 _diffrn_reflns_av_R_equivalents 0.0392 _diffrn_reflns_av_sigmaI/netI 0.0448 _diffrn_reflns_limit_h_max 6 _diffrn_reflns_limit_h_min -6 _diffrn_reflns_limit_k_max 8 _diffrn_reflns_limit_k_min -8 _diffrn_reflns_limit_l_max 9 _diffrn_reflns_limit_l_min 0 _diffrn_reflns_number 1134 _diffrn_reflns_theta_max 24.95 _diffrn_reflns_theta_min 2.63 _diffrn_standards_decay_% none _diffrn_standards_interval_count 200 _diffrn_standards_interval_time 3600 _diffrn_standards_number 3 _exptl_absorpt_coefficient_mu 0.128 _exptl_absorpt_correction_type none _exptl_crystal_colour colourless _exptl_crystal_density_diffrn 1.450 _exptl_crystal_description rod _exptl_crystal_F_000 136 _exptl_crystal_size_max 0.30 _exptl_crystal_size_mid 0.10 _exptl_crystal_size_min 0.05 _refine_diff_density_max 0.219 _refine_diff_density_min -0.211 _refine_ls_extinction_method none _refine_ls_goodness_of_fit_all 0.973 _refine_ls_goodness_of_fit_obs 1.003 _refine_ls_hydrogen_treatment mixed _refine_ls_matrix_type full _refine_ls_number_parameters 93 _refine_ls_number_reflns 1054 _refine_ls_number_restraints 0 _refine_ls_restrained_S_all 0.973 _refine_ls_restrained_S_obs 1.003 _refine_ls_R_factor_all 0.0951 _refine_ls_R_factor_obs 0.0489 _refine_ls_shift/esd_max 0.011 _refine_ls_shift/esd_mean 0.001 _refine_ls_structure_factor_coef Fsqd _refine_ls_weighting_scheme 'calc w = 1/[\s^2^(Fo^2^)+(0.0241P)^2^+0.6395P] where P=(Fo^2^+2Fc^2^)/3' _refine_ls_wR_factor_all 0.1574 _refine_ls_wR_factor_obs 0.1277 _reflns_number_observed 685 _reflns_number_total 1054 _reflns_observed_criterion >2sigma(I) _[local]_cod_data_source_file ha1205.cif _[local]_cod_data_source_block i _cod_depositor_comments ; The following automatic conversions were performed: '_symmetry_cell_setting' value 'Triclinic' changed to 'triclinic' 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_cell_volume 298.03(5) _cod_database_code 2007015 loop_ _symmetry_equiv_pos_as_xyz 'x, y, z' '-x, -y, -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 O1 0.083(2) 0.0509(13) 0.0633(14) -0.0147(12) -0.0471(13) 0.0177(11) O2 0.0588(13) 0.0406(12) 0.0597(13) -0.0072(10) -0.0307(11) 0.0148(10) O3 0.0453(13) 0.085(2) 0.064(2) 0.0045(12) -0.0107(11) 0.0348(13) O4 0.0550(14) 0.078(2) 0.0579(15) 0.0083(13) -0.0058(12) 0.0324(13) C1 0.047(2) 0.047(2) 0.045(2) -0.0074(14) -0.0194(14) 0.0141(13) C2 0.059(2) 0.043(2) 0.049(2) -0.0075(14) -0.0284(15) 0.0156(14) C3 0.046(2) 0.045(2) 0.045(2) -0.0057(13) -0.0174(13) 0.0113(13) C4 0.043(2) 0.054(2) 0.039(2) -0.0064(15) -0.0171(13) 0.0113(13) C5 0.080(2) 0.055(2) 0.061(2) -0.011(2) -0.040(2) 0.012(2) 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_type_symbol O1 0.4782(5) 0.2769(3) 0.5322(3) 0.0598(7) Uani d . 1 O O2 0.3069(4) 0.4671(3) 0.3642(3) 0.0504(6) Uani d . 1 O H2O 0.398(11) 0.563(9) 0.408(7) 0.15(2) Uiso d . 1 H O3 -0.1156(5) 0.3853(4) 0.1748(3) 0.0686(8) Uani d . 1 O O4 0.2985(5) 0.3353(4) 0.0042(3) 0.0690(8) Uani d . 1 O H4O 0.248(9) 0.423(6) -0.047(6) 0.082(13) Uiso d . 1 H C1 0.3581(6) 0.3061(4) 0.4231(4) 0.0453(7) Uani d . 1 C C2 0.2799(6) 0.1423(4) 0.3614(4) 0.0478(8) Uani d . 1 C H2 0.3086(6) 0.0299(4) 0.4157(4) 0.051(8) Uiso calc R 1 H C3 0.1731(6) 0.1346(4) 0.2377(4) 0.0447(7) Uani d . 1 C C4 0.1057(6) 0.3010(4) 0.1372(3) 0.0446(7) Uani d . 1 C C5 0.1042(8) -0.0441(5) 0.1867(4) 0.0613(9) Uani d . 1 C H5A 0.196(4) -0.0721(17) 0.0661(8) 0.079(7) Uiso calc R 1 H H5B -0.0824(9) -0.0300(12) 0.208(3) 0.079(7) Uiso calc R 1 H H5C 0.155(4) -0.1451(8) 0.254(2) 0.079(7) 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' o o 0.0106 0.0060 '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' s s 0.1246 0.1234 '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 O1 C1 O2 123.6(3) no O1 C1 C2 116.7(3) no O2 C1 C2 119.6(3) no C3 C2 C1 127.8(3) no C2 C3 C5 122.1(3) no C2 C3 C4 124.4(3) no C5 C3 C4 113.5(3) no O3 C4 O4 124.3(3) no O3 C4 C3 121.2(3) no O4 C4 C3 114.4(3) no loop_ _geom_bond_atom_site_label_1 _geom_bond_atom_site_label_2 _geom_bond_distance _geom_bond_publ_flag O1 C1 1.260(3) yes O2 C1 1.270(3) yes O3 C4 1.205(4) yes O4 C4 1.293(4) yes C1 C2 1.460(4) yes C2 C3 1.323(4) yes C3 C5 1.493(5) yes C3 C4 1.503(4) yes loop_ _geom_contact_atom_site_label_1 _geom_contact_atom_site_label_2 _geom_contact_distance _geom_contact_site_symmetry_2 _geom_contact_publ_flag O1 O2 2.609(3) 2_666 yes O3 O4 2.714(3) 2_565 yes O1 C2 3.314(4) 2_656 yes loop_ _geom_torsion_atom_site_label_1 _geom_torsion_atom_site_label_2 _geom_torsion_atom_site_label_3 _geom_torsion_atom_site_label_4 _geom_torsion _geom_torsion_publ_flag O1 C1 C2 C3 -173.8(3) yes O2 C1 C2 C3 5.3(5) yes C1 C2 C3 C5 179.5(3) no C1 C2 C3 C4 -1.4(5) no C2 C3 C4 O3 -98.3(4) yes C5 C3 C4 O3 80.9(4) no C2 C3 C4 O4 85.9(4) yes C5 C3 C4 O4 -94.9(3) no