#------------------------------------------------------------------------------ #$Date: 2013-12-28 13:58:47 +0000 (Sat, 28 Dec 2013) $ #$Revision: 91933 $ #$URL: svn://www.crystallography.net/cod/cif/2/10/41/2104132.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_2104132 loop_ _publ_author_name 'Grabowsky, Simon' 'Weber, Manuela' 'Buschmann, J\"urgen' 'Luger, Peter' _publ_contact_author ; Prof. Dr. Peter Luger Freie Universitaet Berlin Institut fuer Chemie und Biochemie Kristallographie Fabeckstr. 36a 14195 Berlin Germany ; _publ_section_title ; Experimental electron density study of ethylene oxide at 100K ; _journal_coeditor_code BS5059 _journal_issue 3 _journal_name_full 'Acta Crystallographica Section B' _journal_page_first 397 _journal_page_last 400 _journal_volume 64 _journal_year 2008 _chemical_formula_moiety 'C2 H4 O' _chemical_formula_sum 'C2 H4 O' _chemical_formula_weight 44.05 _chemical_name_common 'epoxide or oxirane' _space_group_IT_number 14 _symmetry_cell_setting monoclinic _symmetry_space_group_name_Hall '-P 2yn' _symmetry_space_group_name_H-M 'P 1 21/n 1' _atom_sites_solution_hydrogens geom _atom_sites_solution_primary direct _atom_sites_solution_secondary difmap _cell_angle_alpha 90 _cell_angle_beta 100.37(6) _cell_angle_gamma 90 _cell_formula_units_Z 4 _cell_length_a 4.633(5) _cell_length_b 8.4000(10) _cell_length_c 6.577(3) _cell_measurement_reflns_used 4382 _cell_measurement_temperature 100 _cell_measurement_theta_max 45.0 _cell_measurement_theta_min 3.98 _cell_volume 251.8(3) _computing_molecular_graphics 'XD (Volkov et al., 2006)' _computing_publication_material 'XD (Volkov et al., 2006)' _computing_structure_refinement 'XD (Volkov et al., 2006)' _computing_structure_solution 'SHELXS-97 (Sheldrick, 2008)' _diffrn_ambient_temperature 100 _diffrn_measured_fraction_theta_full 1.0 _diffrn_measured_fraction_theta_max 1.0 _diffrn_measurement_device_type 'point detector' _diffrn_measurement_method 'phi scans' _diffrn_radiation_monochromator graphite _diffrn_radiation_source 'fine-focus sealed tube' _diffrn_radiation_type MoK\a _diffrn_radiation_wavelength 0.71068 _diffrn_reflns_av_R_equivalents 0.0286 _diffrn_reflns_av_sigmaI/netI 0.0301 _diffrn_reflns_limit_h_max 9 _diffrn_reflns_limit_h_min -3 _diffrn_reflns_limit_k_max 16 _diffrn_reflns_limit_k_min -16 _diffrn_reflns_limit_l_max 13 _diffrn_reflns_limit_l_min -12 _diffrn_reflns_number 4382 _diffrn_reflns_theta_full 45.0 _diffrn_reflns_theta_max 45.00 _diffrn_reflns_theta_min 3.98 _diffrn_standards_decay_% 0 _diffrn_standards_interval_time 60 _diffrn_standards_number 3 _exptl_absorpt_coefficient_mu 0.092 _exptl_absorpt_correction_type none _exptl_crystal_colour colourless _exptl_crystal_density_diffrn 1.162 _exptl_crystal_density_method 'not measured' _exptl_crystal_description block _exptl_crystal_F_000 96 _exptl_crystal_size_max 0.30 _exptl_crystal_size_mid 0.30 _exptl_crystal_size_min 0.30 _refine_diff_density_max 0.157 _refine_diff_density_min -0.141 _refine_ls_extinction_method none _refine_ls_goodness_of_fit_ref 1.327 _refine_ls_hydrogen_treatment noref _refine_ls_matrix_type full _refine_ls_number_parameters 79 _refine_ls_number_reflns 1424 _refine_ls_number_restraints 0 _refine_ls_R_factor_all 0.056 _refine_ls_R_factor_gt 0.030 _refine_ls_shift/su_max 0 _refine_ls_structure_factor_coef F _refine_ls_weighting_details ; calc w1 = 1/[s^2^(Fo)] ; _refine_ls_weighting_scheme calc _refine_ls_wR_factor_ref 0.046 _reflns_number_gt 1424 _reflns_number_total 2081 _reflns_threshold_expression >3sigma(I) _[local]_cod_data_source_file bs5059.cif _[local]_cod_data_source_block ETOX _[local]_cod_cif_authors_sg_H-M 'P 21/n' _cod_database_code 2104132 loop_ _symmetry_equiv_pos_as_xyz 'x, y, z' 'x+1/2, -y+1/2, z+1/2' '-x, -y, -z' '-x-1/2, y-1/2, -z-1/2' loop_ _atom_site_type_symbol _atom_site_label _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_U_iso_or_equiv _atom_site_occupancy O O1 0.11724(14) 0.83112(6) 0.12422(9) 0.029 1 C C1 0.14839(10) 0.93872(5) 0.29595(6) 0.028 1 C C2 -0.13430(11) 0.86471(5) 0.21815(7) 0.032 1 H H1 0.284967 0.892148 0.437465 0.0453 1 H H2 0.178797 1.064735 0.260199 0.051247 1 H H3 -0.311162 0.932117 0.121699 0.044875 1 H H4 -0.202693 0.763616 0.30438 0.052954 1 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 0.0342(2) 0.02514(17) 0.0292(2) 0.0030(2) 0.00965(19) -0.00383(17) C1 0.0318(2) 0.02463(14) 0.02690(16) -0.00004(14) 0.00516(14) -0.00206(14) C2 0.0300(2) 0.03357(17) 0.03388(19) -0.00343(15) 0.01159(16) 0.00051(16) H1 0.045300 0.046178 0.035411 0.002546 0.004230 0.005772 H2 0.051247 0.030759 0.047823 0.001095 0.013786 -0.000034 H3 0.044875 0.049165 0.046149 0.001802 0.008638 0.004251 H4 0.052954 0.042944 0.048024 0.003232 0.019566 -0.007580 loop_ _geom_bond_atom_site_label_1 _geom_bond_atom_site_label_2 _geom_bond_site_symmetry_1 _geom_bond_site_symmetry_2 _geom_bond_distance _geom_bond_publ_flag O1 C1 1_555 1_555 1.4335(17) yes O1 C2 1_555 1_555 1.4417(18) yes C1 C2 1_555 1_555 1.4568(17) yes C1 H1 1_555 1_555 1.0990 yes C1 H2 1_555 1_555 1.0989 yes C2 H3 1_555 1_555 1.0988 yes C2 H4 1_555 1_555 1.0990 yes loop_ _geom_angle_atom_site_label_1 _geom_angle_atom_site_label_2 _geom_angle_atom_site_label_3 _geom_angle_site_symmetry_1 _geom_angle_site_symmetry_2 _geom_angle_site_symmetry_3 _geom_angle _geom_angle_publ_flag C1 O1 C2 1_555 1_555 1_555 60.89(4) yes O1 C1 C2 1_555 1_555 1_555 59.84(7) yes O1 C1 H1 1_555 1_555 1_555 113.82 yes O1 C1 H2 1_555 1_555 1_555 115.94 yes C2 C1 H1 1_555 1_555 1_555 119.32 yes C2 C1 H2 1_555 1_555 1_555 118.54 yes H1 C1 H2 1_555 1_555 1_555 116.59 yes O1 C2 C1 1_555 1_555 1_555 59.28(7) yes O1 C2 H3 1_555 1_555 1_555 115.45 yes O1 C2 H4 1_555 1_555 1_555 113.60 yes C1 C2 H3 1_555 1_555 1_555 120.84 yes C1 C2 H4 1_555 1_555 1_555 118.23 yes H3 C2 H4 1_555 1_555 1_555 116.22 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_site_symmetry_1 _geom_torsion_site_symmetry_2 _geom_torsion_site_symmetry_3 _geom_torsion_site_symmetry_4 _geom_torsion _geom_torsion_publ_flag C2 O1 C1 H1 1_555 1_555 1_555 1_555 111.26 yes C2 O1 C1 H2 1_555 1_555 1_555 1_555 -109.38 yes C1 O1 C2 H3 1_555 1_555 1_555 1_555 112.19 yes C1 O1 C2 H4 1_555 1_555 1_555 1_555 -109.92 yes O1 C1 C2 H3 1_555 1_555 1_555 1_555 -103.14 yes O1 C1 C2 H4 1_555 1_555 1_555 1_555 102.09 yes H1 C1 C2 O1 1_555 1_555 1_555 1_555 -102.08 yes H1 C1 C2 H3 1_555 1_555 1_555 1_555 154.78 yes H1 C1 C2 H4 1_555 1_555 1_555 1_555 0.01 yes H2 C1 C2 O1 1_555 1_555 1_555 1_555 105.06 yes H2 C1 C2 H3 1_555 1_555 1_555 1_555 1.92 yes H2 C1 C2 H4 1_555 1_555 1_555 1_555 -152.85 yes _cod_database_fobs_code 2104132 _journal_paper_doi 10.1107/S0108768108010197