data_5910115 loop_ _publ_author_name 'P.-G. Jonsson' _journal_coden_Cambridge 107 _journal_coeditor_code A13077 _journal_name_full 'Acta Crystallogr.,Sect.B:Struct.Crystallogr.Cryst.Chem. ' _journal_page_first 232 _journal_volume 32 _journal_year 1976 _chemical_formula_moiety ; C2 H6 O1 ; _chemical_formula_sum 'C2 H6 O' _chemical_name_systematic ; Ethanol ; _space_group_IT_number 7 _symmetry_cell_setting monoclinic _symmetry_Int_Tables_number 7 _symmetry_space_group_name_Hall 'P -2yc' _symmetry_space_group_name_H-M 'P 1 c 1' _audit_creation_date 1976-05-03 _audit_creation_method CSD-ConQuest-V1 _audit_update_record ' 07-21-05 from reciprocal.net by Girish Upreti,Portland State University' _cell_angle_alpha 90 _cell_angle_beta 102.2(1) _cell_angle_gamma 90 _cell_formula_units_Z 4 _cell_length_a 5.377(4) _cell_length_b 6.882(5) _cell_length_c 8.255(8) _cell_volume 298.6(4) _database_code_CSD ETANOL _diffrn_ambient_temperature 87 _exptl_crystal_density_diffrn 1.025 _refine_ls_R_factor_gt 0.028 _refine_ls_wR_factor_gt 0.028 _[local]_cod_cif_authors_sg_H-M 'P c' _[local]_cod_chemical_formula_sum_orig ; C2 H6 O1 ; _cod_original_cell_volume 298.573 _cod_database_code 5910115 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 x,y,z 2 x,-y,1/2+z loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.00850 0.29870 0.14620 C2 C -0.39590 0.23130 -0.47830 C3 C -0.46650 0.25340 -0.31310 C4 C 0.21060 0.27710 0.04480 H1 H -0.04300 0.04400 0.17900 H2 H -0.10100 0.16600 -0.54100 H3 H -0.50200 0.14300 -0.55300 H4 H -0.42800 0.34200 -0.55300 H5 H -0.37000 0.35600 -0.25400 H6 H -0.44200 0.13100 -0.24300 H7 H -0.63900 0.28100 -0.32200 H8 H 0.02000 0.40400 0.21700 H9 H -0.16400 0.31500 0.06300 H10 H 0.17500 0.15900 -0.03900 H11 H 0.37900 0.24700 0.12100 H12 H 0.23500 0.39000 -0.01800 O1 O 0.00000 0.13490 0.25000 O2 O -0.13300 0.17850 -0.45250 loop_ _atom_type_symbol _atom_type_radius_bond C 0.68 H 0.23 O 0.68