#------------------------------------------------------------------------------ #$Date: 2017-10-13 09:09:21 +0300 (Fri, 13 Oct 2017) $ #$Revision: 201973 $ #$URL: file:///home/coder/svn-repositories/cod/cif/2/20/52/2205224.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_2205224 loop_ _publ_author_name 'Howard A. Shallard-Brown' 'David J. Watkin' 'Andrew R. Cowley' _publ_section_title ; n-Butyl acetate ; _journal_issue 3 _journal_name_full 'Acta Crystallographica Section E' _journal_page_first o561 _journal_page_last o562 _journal_paper_doi 10.1107/S1600536805000371 _journal_volume 61 _journal_year 2005 _chemical_formula_iupac 'C6 H12 O2' _chemical_formula_moiety 'C6 H12 O2' _chemical_formula_sum 'C6 H12 O2' _chemical_formula_weight 116.16 _chemical_name_systematic 'n-Butyl acetate' _space_group_IT_number 2 _symmetry_cell_setting triclinic _symmetry_space_group_name_Hall '-P 1' _symmetry_space_group_name_H-M 'P -1' _atom_sites_solution_hydrogens geom _atom_sites_solution_primary direct _audit_creation_method CRYSTALS_ver_12.39 _cell_angle_alpha 100.7426(13) _cell_angle_beta 96.0038(15) _cell_angle_gamma 99.3371(18) _cell_formula_units_Z 2 _cell_length_a 4.72720(10) _cell_length_b 7.6955(3) _cell_length_c 10.1387(4) _cell_measurement_reflns_used 1476 _cell_measurement_temperature 150 _cell_measurement_theta_max 27 _cell_measurement_theta_min 5 _cell_volume 354.09(2) _computing_cell_refinement 'DENZO/SCALEPACK (Otwinowski & Minor, 1997)' _computing_data_collection 'COLLECT (Nonius, 1997)' _computing_data_reduction DENZO/SCALEPACK _computing_molecular_graphics 'CAMERON (Watkin et al., 1996)' _computing_publication_material CRYSTALS _computing_structure_refinement 'CRYSTALS (Betteridge et al., 2003)' _computing_structure_solution 'SIR92 (Altomare et al., 1994)' _diffrn_ambient_temperature 150 _diffrn_measured_fraction_theta_full 0.991 _diffrn_measured_fraction_theta_max 0.986 _diffrn_measurement_device_type 'Nonius KappaCCD' _diffrn_measurement_method \w _diffrn_radiation_monochromator graphite _diffrn_radiation_type 'Mo K\a' _diffrn_radiation_wavelength 0.71073 _diffrn_reflns_av_R_equivalents 0.035 _diffrn_reflns_limit_h_max 5 _diffrn_reflns_limit_h_min -6 _diffrn_reflns_limit_k_max 9 _diffrn_reflns_limit_k_min -9 _diffrn_reflns_limit_l_max 13 _diffrn_reflns_limit_l_min -13 _diffrn_reflns_number 5958 _diffrn_reflns_theta_full 25.797 _diffrn_reflns_theta_max 27.443 _diffrn_reflns_theta_min 5.127 _diffrn_standards_number 0 _exptl_absorpt_coefficient_mu 0.080 _exptl_absorpt_correction_T_max 0.98 _exptl_absorpt_correction_T_min 0.33 _exptl_absorpt_correction_type multi-scan _exptl_absorpt_process_details '(DENZO/SCALEPACK; Otwinowski & Minor, 1997)' _exptl_crystal_colour colourless _exptl_crystal_density_diffrn 1.089 _exptl_crystal_description cylinder _exptl_crystal_F_000 128 _exptl_crystal_size_max 0.80 _exptl_crystal_size_mid 0.20 _exptl_crystal_size_min 0.20 _refine_diff_density_max 0.19 _refine_diff_density_min -0.31 _refine_ls_extinction_method none _refine_ls_goodness_of_fit_ref 0.9722 _refine_ls_hydrogen_treatment constr _refine_ls_matrix_type full _refine_ls_number_parameters 73 _refine_ls_number_reflns 1585 _refine_ls_number_restraints 0 _refine_ls_R_factor_all 0.0567 _refine_ls_R_factor_gt 0.0399 _refine_ls_shift/su_max 0.0002 _refine_ls_structure_factor_coef Fsqd _refine_ls_weighting_details 'w = 1/[\s^2^(F) + 0.045 + 0.061P] where P = [max(F~o~^2^,0)+2F~c~^2^]/3' _refine_ls_weighting_scheme calc _refine_ls_wR_factor_all 0.1040 _refine_ls_wR_factor_gt 0.0970 _refine_ls_wR_factor_ref 0.1040 _reflns_number_gt 1194 _reflns_number_total 1585 _reflns_threshold_expression I>2\s(I) _cod_data_source_file cf6393.cif _cod_data_source_block I _cod_original_sg_symbol_H-M 'P -1 ' _cod_database_code 2205224 _cod_database_fobs_code 2205224 loop_ _symmetry_equiv_pos_as_xyz x,y,z -x,-y,-z 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_occupancy _atom_site_type_symbol C1 0.4329(2) 0.19532(15) 0.61673(12) 0.0319 Uani 1.0000 C O2 0.65680(17) 0.30569(11) 0.69916(8) 0.0339 Uani 1.0000 O C3 0.8300(3) 0.43555(16) 0.63810(12) 0.0346 Uani 1.0000 C C4 1.0599(3) 0.54983(16) 0.74868(12) 0.0343 Uani 1.0000 C C5 0.9433(3) 0.67482(17) 0.85537(13) 0.0391 Uani 1.0000 C C6 1.1774(3) 0.77932(18) 0.96950(14) 0.0473 Uani 1.0000 C O7 0.37156(19) 0.20225(12) 0.49981(9) 0.0425 Uani 1.0000 O C8 0.2750(3) 0.06562(18) 0.68942(14) 0.0422 Uani 1.0000 C H31 0.7054 0.5128 0.6039 0.0396 Uiso 1.0000 H H32 0.9191 0.3691 0.5635 0.0386 Uiso 1.0000 H H41 1.1621 0.4712 0.7951 0.0409 Uiso 1.0000 H H42 1.2056 0.6241 0.7048 0.0407 Uiso 1.0000 H H51 0.7923 0.6020 0.8923 0.0463 Uiso 1.0000 H H52 0.8546 0.7619 0.8135 0.0456 Uiso 1.0000 H H61 1.0958 0.8659 1.0380 0.0562 Uiso 1.0000 H H62 1.2725 0.6978 1.0129 0.0569 Uiso 1.0000 H H63 1.3283 0.8469 0.9317 0.0556 Uiso 1.0000 H H81 0.0981 0.0075 0.6299 0.0492 Uiso 1.0000 H H82 0.2414 0.1286 0.7779 0.0492 Uiso 1.0000 H H83 0.3985 -0.0178 0.6998 0.0499 Uiso 1.0000 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 C1 0.0323(6) 0.0278(6) 0.0334(7) 0.0043(5) 0.0010(5) 0.0040(5) O2 0.0365(5) 0.0326(5) 0.0297(5) -0.0025(4) 0.0006(3) 0.0092(4) C3 0.0359(6) 0.0347(6) 0.0330(6) -0.0005(5) 0.0047(5) 0.0123(5) C4 0.0310(6) 0.0349(7) 0.0361(7) 0.0018(5) 0.0024(5) 0.0096(5) C5 0.0390(7) 0.0339(7) 0.0432(7) 0.0028(5) 0.0060(6) 0.0078(6) C6 0.0593(9) 0.0387(8) 0.0385(7) 0.0000(6) 0.0018(6) 0.0051(6) O7 0.0461(5) 0.0411(5) 0.0350(5) -0.0011(4) -0.0061(4) 0.0092(4) C8 0.0460(7) 0.0353(7) 0.0410(7) -0.0034(6) 0.0044(6) 0.0072(6) loop_ _atom_type_symbol _atom_type_scat_dispersion_real _atom_type_scat_dispersion_imag _atom_type_scat_source C 0.0033 0.0016 'International Tables Vol C 4.2.6.8 and 6.1.1.4' H 0.0000 0.0000 'International Tables Vol C 4.2.6.8 and 6.1.1.4' O 0.0106 0.0060 'International Tables Vol C 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 O2 C1 O7 123.27(11) yes O2 C1 C8 111.16(10) yes O7 C1 C8 125.57(11) yes C1 O2 C3 115.87(9) yes O2 C3 C4 107.14(9) yes O2 C3 H31 109.0 no C4 C3 H31 109.1 no O2 C3 H32 109.0 no C4 C3 H32 111.0 no H31 C3 H32 111.3 no C3 C4 C5 113.98(10) yes C3 C4 H41 109.5 no C5 C4 H41 107.8 no C3 C4 H42 108.1 no C5 C4 H42 109.2 no H41 C4 H42 108.1 no C4 C5 C6 112.59(11) yes C4 C5 H51 108.3 no C6 C5 H51 109.8 no C4 C5 H52 109.8 no C6 C5 H52 108.1 no H51 C5 H52 108.2 no C5 C6 H61 111.2 no C5 C6 H62 110.7 no H61 C6 H62 111.4 no C5 C6 H63 109.1 no H61 C6 H63 109.3 no H62 C6 H63 104.9 no C1 C8 H81 106.2 no C1 C8 H82 110.4 no H81 C8 H82 113.2 no C1 C8 H83 105.1 no H81 C8 H83 110.9 no H82 C8 H83 110.7 no loop_ _geom_bond_atom_site_label_1 _geom_bond_atom_site_label_2 _geom_bond_distance _geom_bond_publ_flag C1 O2 1.3411(14) yes C1 O7 1.2037(14) yes C1 C8 1.4981(17) yes O2 C3 1.4571(14) yes C3 C4 1.5096(16) yes C3 H31 0.984 no C3 H32 1.002 no C4 C5 1.5192(17) yes C4 H41 0.988 no C4 H42 1.015 no C5 C6 1.5189(18) yes C5 H51 0.983 no C5 H52 0.983 no C6 H61 1.021 no C6 H62 0.971 no C6 H63 0.968 no C8 H81 0.967 no C8 H82 0.978 no C8 H83 0.948 no loop_ _cod_related_entry_id _cod_related_entry_database _cod_related_entry_code 1 ChemSpider 29012