#------------------------------------------------------------------------------ #$Date: 2011-09-10 06:16:28 +0300 (Sat, 10 Sep 2011) $ #$Revision: 25271 $ #$URL: file:///home/coder/svn-repositories/cod/cif/2/2008187.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_2008187 loop_ _publ_author_name 'Boese, R.' 'Bl\"aser, D.' 'Latz, R.' 'B\"aumen, A.' _publ_section_title ; Acetic acid at 40K ; _journal_issue 2 _journal_name_full 'Acta Crystallographica Section C' _journal_page_first IUC9900001 _journal_volume 55 _journal_year 1999 _chemical_formula_moiety 'C2 H4 O2' _chemical_formula_sum 'C2 H4 O2' _chemical_formula_weight 60.05 _chemical_melting_point 289.75 _chemical_name_common 'Acetic acid' _chemical_name_systematic ; Ethanoic acid ; _space_group_IT_number 33 _symmetry_cell_setting orthorhombic _symmetry_space_group_name_Hall 'P 2c -2n' _symmetry_space_group_name_H-M 'P n a 21' _cell_angle_alpha 90.00 _cell_angle_beta 90.00 _cell_angle_gamma 90.00 _cell_formula_units_Z 4 _cell_length_a 13.151(3) _cell_length_b 3.9230(10) _cell_length_c 5.7620(10) _cell_measurement_reflns_used 25 _cell_measurement_temperature 40(2) _cell_measurement_theta_max 12.5 _cell_measurement_theta_min 10 _cell_volume 297.27(11) _computing_cell_refinement P3-VMS _computing_data_collection 'P3-VMS (Siemens 1987)' _computing_data_reduction 'XDISK (Siemens, 1991)' _computing_molecular_graphics SHELXL97 _computing_publication_material SHELXL97 _computing_structure_refinement 'SHELXL97 (Sheldrick, 1997)' _computing_structure_solution 'SHELXTL-Plus (Sheldrick, 1990)' _diffrn_ambient_temperature 40(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_sigmaI/netI 0.0169 _diffrn_reflns_limit_h_max 18 _diffrn_reflns_limit_h_min 0 _diffrn_reflns_limit_k_max 5 _diffrn_reflns_limit_k_min 0 _diffrn_reflns_limit_l_max 6 _diffrn_reflns_limit_l_min -8 _diffrn_reflns_number 649 _diffrn_reflns_theta_max 29.91 _diffrn_reflns_theta_min 3.10 _diffrn_standards_decay_% <3 _diffrn_standards_interval_count 100 _diffrn_standards_number 1 _exptl_absorpt_coefficient_mu 0.122 _exptl_absorpt_correction_type none _exptl_crystal_colour colourless _exptl_crystal_density_diffrn 1.342 _exptl_crystal_density_method 'not measured' _exptl_crystal_description cylindrical _exptl_crystal_F_000 128 _exptl_crystal_size_max 3.00 _exptl_crystal_size_rad 0.15 _refine_diff_density_max 0.305 _refine_diff_density_min -0.220 _refine_ls_extinction_method none _refine_ls_goodness_of_fit_ref 1.131 _refine_ls_hydrogen_treatment refall _refine_ls_matrix_type full _refine_ls_number_parameters 53 _refine_ls_number_reflns 649 _refine_ls_number_restraints 1 _refine_ls_restrained_S_all 1.130 _refine_ls_R_factor_all 0.0413 _refine_ls_R_factor_gt 0.0397 _refine_ls_shift/su_max <0.001 _refine_ls_shift/su_mean 0.000 _refine_ls_structure_factor_coef Fsqd _refine_ls_weighting_scheme 'calc w = 1/[\s^2^(Fo^2^)+(0.0755P)^2^+0.0047P] where P = (Fo^2^+2Fc^2^)/3' _refine_ls_wR_factor_ref 0.0986 _reflns_number_gt 620 _reflns_number_total 649 _reflns_threshold_expression I>2\s(I) _[local]_cod_data_source_file qa0082.cif _[local]_cod_data_source_block qa0082 _cod_database_code 2008187 loop_ _symmetry_equiv_pos_as_xyz 'x, y, z' '-x, -y, z+1/2' 'x+1/2, -y+1/2, z' '-x+1/2, y+1/2, 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_occupancy _atom_site_type_symbol O1 0.37352(7) 0.8885(2) 0.00000(19) 0.0209(3) Uani d 1 O H1 0.323(2) 0.941(6) -0.079(5) 0.043(7) Uiso d 1 H O2 0.24694(7) 0.6109(2) 0.1702(2) 0.0204(3) Uani d 1 O C1 0.33529(9) 0.7020(3) 0.1697(2) 0.0160(3) Uani d 1 C C2 0.41068(10) 0.6160(3) 0.3537(2) 0.0190(3) Uani d 1 C H2A 0.377(2) 0.503(8) 0.482(6) 0.045(6) Uiso d 1 H H2B 0.465(2) 0.502(8) 0.298(6) 0.058(7) Uiso d 1 H H2C 0.4420(19) 0.823(5) 0.421(4) 0.038(6) Uiso d 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 0.0185(4) 0.0283(5) 0.0160(5) -0.0010(4) 0.0004(4) 0.0090(4) O2 0.0205(5) 0.0272(5) 0.0137(5) -0.0029(3) -0.0018(4) 0.0044(6) C1 0.0209(5) 0.0162(5) 0.0109(5) 0.0012(4) 0.0006(5) 0.0016(6) C2 0.0195(5) 0.0233(6) 0.0142(6) 0.0000(5) -0.0032(6) 0.0033(5) 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 4 0 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 104(2) O2 C1 O1 121.90(13) O2 C1 C2 124.59(12) O1 C1 C2 113.51(11) C1 C2 H2A 109.8(17) C1 C2 H2B 113(2) H2A C2 H2B 114(3) C1 C2 H2C 111.7(13) H2A C2 H2C 106(2) H2B C2 H2C 102(3) loop_ _geom_bond_atom_site_label_1 _geom_bond_atom_site_label_2 _geom_bond_distance O1 C1 1.3208(16) O1 H1 0.83(3) O2 C1 1.2156(16) C1 C2 1.4903(18) C2 H2A 0.97(3) C2 H2B 0.91(3) C2 H2C 0.99(2) 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 H1 O1 C1 C2 -172.2(18) H1 O1 C1 O2 8.2(19)