#------------------------------------------------------------------------------ #$Date: 2016-02-19 14:29:56 +0000 (Fri, 19 Feb 2016) $ #$Revision: 176759 $ #$URL: svn://www.crystallography.net/cod/cif/2/00/81/2008185.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_2008185 loop_ _publ_author_name 'Boese, R.' 'Bl\"aser, D.' 'Steller, I.' 'Latz, R.' 'B\"aumen, A.' _publ_section_title ; Redetermination of 2-propenoic acid at 125K ; _journal_issue 2 _journal_name_full 'Acta Crystallographica Section C' _journal_page_first IUC9900006 _journal_paper_doi 10.1107/S0108270199099850 _journal_volume 55 _journal_year 1999 _chemical_formula_moiety 'C3 H4 O2' _chemical_formula_sum 'C3 H4 O2' _chemical_formula_weight 72.06 _chemical_melting_point 285.45 _chemical_name_systematic ; 2-Propenoic Acid ; _space_group_IT_number 72 _symmetry_cell_setting orthorhombic _symmetry_space_group_name_Hall '-I 2 2c' _symmetry_space_group_name_H-M 'I b a m' _cell_angle_alpha 90.00 _cell_angle_beta 90.00 _cell_angle_gamma 90.00 _cell_formula_units_Z 8 _cell_length_a 9.952(2) _cell_length_b 11.767(2) _cell_length_c 6.206(2) _cell_measurement_reflns_used 46 _cell_measurement_temperature 125(2) _cell_measurement_theta_max 25 _cell_measurement_theta_min 20 _cell_volume 726.8(3) _computing_cell_refinement P3-VMS _computing_data_collection 'P3-VMS (Siemens, 1991a)' _computing_data_reduction 'XDISK (Siemens, 1991b)' _computing_molecular_graphics SHELXL97 _computing_publication_material SHELXL97 _computing_structure_refinement 'SHELXL97 (Sheldrick, 1997)' _computing_structure_solution 'SHELXTL-Plus (Sheldrick, 1990)' _diffrn_ambient_temperature 125(2) _diffrn_measurement_device_type 'Nicolet R3m/V four-circle' _diffrn_measurement_method Wyckoff _diffrn_radiation_monochromator graphite _diffrn_radiation_source 'fine-focus sealed tube' _diffrn_radiation_type MoK\a _diffrn_radiation_wavelength 0.71073 _diffrn_reflns_av_R_equivalents 0.044 _diffrn_reflns_av_sigmaI/netI 0.0227 _diffrn_reflns_limit_h_max 18 _diffrn_reflns_limit_h_min -16 _diffrn_reflns_limit_k_max 21 _diffrn_reflns_limit_k_min -16 _diffrn_reflns_limit_l_max 11 _diffrn_reflns_limit_l_min -10 _diffrn_reflns_number 3207 _diffrn_reflns_theta_max 40 _diffrn_reflns_theta_min 2.68 _diffrn_standards_decay_% <3 _diffrn_standards_interval_count 100 _diffrn_standards_number 2 _exptl_absorpt_coefficient_mu 0.112 _exptl_absorpt_correction_T_max 0.969 _exptl_absorpt_correction_T_min 0.840 _exptl_absorpt_correction_type '\y scan' _exptl_absorpt_process_details '(Siemens, 1991a)' _exptl_crystal_colour colourless _exptl_crystal_density_diffrn 1.317 _exptl_crystal_density_method 'not measured' _exptl_crystal_description block _exptl_crystal_F_000 304 _exptl_crystal_size_max 0.83 _exptl_crystal_size_mid 0.60 _exptl_crystal_size_min 0.28 _refine_diff_density_max 0.373 _refine_diff_density_min -0.281 _refine_ls_extinction_method none _refine_ls_goodness_of_fit_ref 1.074 _refine_ls_hydrogen_treatment refall _refine_ls_matrix_type full _refine_ls_number_parameters 43 _refine_ls_number_reflns 1198 _refine_ls_number_restraints 0 _refine_ls_restrained_S_all 1.074 _refine_ls_R_factor_all 0.050 _refine_ls_R_factor_gt 0.040 _refine_ls_shift/su_max 0.041 _refine_ls_shift/su_mean 0.007 _refine_ls_structure_factor_coef Fsqd _refine_ls_weighting_details ; w = 1/[\s^2^(Fo^2^)+(0.0760P)^2^+0.0043P] where P = (Fo^2^+2Fc^2^)/3 ; _refine_ls_weighting_scheme calc _refine_ls_wR_factor_ref 0.118 _reflns_number_gt 969 _reflns_number_total 1198 _reflns_threshold_expression I>2\s(I) _cod_data_source_file qa0080sup1.cif _cod_data_source_block qa0080 _cod_database_code 2008185 loop_ _symmetry_equiv_pos_as_xyz 'x, y, z' '-x, -y, z' '-x+1/2, y+1/2, -z' 'x+1/2, -y+1/2, -z' 'x+1/2, y+1/2, z+1/2' '-x+1/2, -y+1/2, z+1/2' '-x+1, y+1, -z+1/2' 'x+1, -y+1, -z+1/2' '-x, -y, -z' 'x, y, -z' 'x-1/2, -y-1/2, z' '-x-1/2, y-1/2, z' '-x+1/2, -y+1/2, -z+1/2' 'x+1/2, y+1/2, -z+1/2' 'x, -y, z+1/2' '-x, y, z+1/2' loop_ _atom_site_label _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_U_iso_or_equiv _atom_site_adp_type _atom_site_calc_flag _atom_site_refinement_flags _atom_site_occupancy _atom_site_type_symbol O1 0.16787(5) 0.06360(5) 0 0.03134(15) Uani d S 1 O O2 -0.04150(5) 0.13490(4) 0 0.02826(14) Uani d S 1 O C1 0.08121(7) 0.14858(5) 0 0.02456(13) Uani d S 1 C C2 0.14674(8) 0.26093(6) 0 0.03073(16) Uani d S 1 C C3 0.07484(10) 0.35605(6) 0 0.0413(2) Uani d S 1 C H1 0.127(3) 0.006(2) 0 0.089(7) Uiso d S 1 H H2 0.240(2) 0.2674(17) 0 0.063(5) Uiso d S 1 H H3 0.111(2) 0.4298(15) 0 0.064(5) Uiso d S 1 H H4 -0.033(3) 0.362(2) 0 0.089(10) Uiso d S 1 H 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 0.0191(2) 0.0216(2) 0.0533(4) 0.00148(14) 0.000 0.000 O2 0.0179(2) 0.0217(2) 0.0451(3) -0.00013(13) 0.000 0.000 C1 0.0193(2) 0.0210(2) 0.0334(3) -0.00038(17) 0.000 0.000 C2 0.0222(3) 0.0217(2) 0.0482(4) -0.00349(19) 0.000 0.000 C3 0.0302(4) 0.0213(3) 0.0726(7) -0.0030(2) 0.000 0.000 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' loop_ _diffrn_standard_refln_index_h _diffrn_standard_refln_index_k _diffrn_standard_refln_index_l 0 -2 0 2 4 2 loop_ _geom_angle_atom_site_label_1 _geom_angle_atom_site_label_2 _geom_angle_atom_site_label_3 _geom_angle C1 O1 H1 108.2(18) O2 C1 O1 123.27(6) O2 C1 C2 123.76(6) O1 C1 C2 112.97(6) C3 C2 C1 121.15(8) C3 C2 H2 117.9(13) C1 C2 H2 120.9(12) C2 C3 H3 124.6(12) C2 C3 H4 126.2(13) H3 C3 H4 109.2(17) loop_ _geom_bond_atom_site_label_1 _geom_bond_atom_site_label_2 _geom_bond_distance O1 C1 1.3205(8) O1 H1 0.79(3) O2 C1 1.2318(9) C1 C2 1.4741(10) C2 C3 1.3285(11) C2 H2 0.93(2) C3 H3 0.941(19) C3 H4 1.07(3) 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 O2 C1 C2 C3 0.0 O1 C1 C2 C3 180.0