data_15srv211 _audit_creation_date 2015-07-28 _audit_creation_method ; Olex2 1.2-beta (compiled 2015.01.26 svn.r3150 for OlexSys, GUI svn.r4998) ; _publ_contact_author_address ; Science site South Rd Durham ; _publ_contact_author_email d.s.yufit@durham.ac.uk _publ_contact_author_name 'Yufit, D.S.' _publ_contact_author_phone '' _publ_section_references ; Dolomanov, O.V., Bourhis, L.J., Gildea, R.J, Howard, J.A.K. & Puschmann, H. (2009), J. Appl. Cryst. 42, 339-341. Sheldrick, G.M. (2008). Acta Cryst. A64, 112-122. ; _chemical_name_common ? _chemical_name_systematic ; ? ; _chemical_formula_moiety 'C6 H9 F O4' _chemical_formula_sum 'C6 H9 F O4' _chemical_formula_weight 164.13 _chemical_melting_point ? 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' 'F' 'F' 0.0171 0.0103 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' _space_group_crystal_system 'triclinic' _space_group_IT_number 2 _space_group_name_H-M_alt 'P -1' _space_group_name_Hall '-P 1' loop_ _space_group_symop_id _space_group_symop_operation_xyz 1 'x, y, z' 2 '-x, -y, -z' _cell_length_a 6.701(2) _cell_length_b 7.893(2) _cell_length_c 8.182(3) _cell_angle_alpha 93.71(6) _cell_angle_beta 112.89(5) _cell_angle_gamma 106.42(9) _cell_volume 374.87(19) _cell_formula_units_Z 2 _cell_measurement_reflns_used 767 _cell_measurement_temperature 250.0 _cell_measurement_theta_max 30.669 _cell_measurement_theta_min 2.751 loop_ _atom_site_label _atom_site_type_symbol _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_calc_flag _atom_site_disorder_assembly _atom_site_disorder_group _atom_site_refinement_flags_posn F1 F 0.4522(3) 0.6250(2) 0.8341(2) 0.0469(5) Uani 1 d . . . O1 O 0.2622(4) 0.7218(3) 0.4003(2) 0.0459(6) Uani 1 d . . . O2 O 0.2170(5) 0.4635(3) 0.4972(3) 0.0563(7) Uani 1 d . . . O3 O 0.3211(3) 0.9939(3) 0.6764(2) 0.0409(5) Uani 1 d . . . O4 O 0.2435(3) 0.8419(3) 0.8778(2) 0.0437(6) Uani 1 d . . . C1 C 0.4343(4) 0.7420(4) 0.7160(3) 0.0321(6) Uani 1 d . . . C2 C 0.2893(4) 0.6237(4) 0.5257(3) 0.0322(6) Uani 1 d . . . C3 C 0.1363(7) 0.6219(5) 0.2141(4) 0.0531(9) Uani 1 d . . . C4 C 0.3182(4) 0.8638(4) 0.7670(3) 0.0293(6) Uani 1 d . . . C5 C 0.2347(6) 1.1285(5) 0.7223(4) 0.0442(7) Uani 1 d . . . C6 C 0.6755(5) 0.8507(5) 0.7390(4) 0.0403(7) Uani 1 d . . . H3A H 0.225(7) 0.541(6) 0.194(5) 0.070(11) Uiso 1 d . . . H3B H 0.150(8) 0.718(6) 0.144(6) 0.082(13) Uiso 1 d . . . H3C H -0.027(8) 0.556(6) 0.185(6) 0.083(13) Uiso 1 d . . . H5A H 0.313(6) 1.184(5) 0.842(5) 0.054(9) Uiso 1 d . . . H5B H 0.239(7) 1.207(6) 0.645(5) 0.066(11) Uiso 1 d . . . H5C H 0.065(9) 1.078(7) 0.717(6) 0.096(14) Uiso 1 d . . . H6A H 0.747(6) 0.768(5) 0.713(4) 0.045(8) Uiso 1 d . . . H6B H 0.662(5) 0.924(4) 0.653(4) 0.038(7) Uiso 1 d . . . H6C H 0.758(6) 0.918(5) 0.867(5) 0.059(10) Uiso 1 d . . . loop_ _atom_site_aniso_label _atom_site_aniso_U_11 _atom_site_aniso_U_22 _atom_site_aniso_U_33 _atom_site_aniso_U_23 _atom_site_aniso_U_13 _atom_site_aniso_U_12 F1 0.0620(10) 0.0465(13) 0.0387(8) 0.0224(7) 0.0219(7) 0.0239(10) O1 0.0651(13) 0.0303(14) 0.0288(9) 0.0063(8) 0.0156(8) 0.0027(11) O2 0.0800(17) 0.0319(19) 0.0477(12) 0.0104(10) 0.0236(11) 0.0101(14) O3 0.0561(12) 0.0455(14) 0.0404(9) 0.0200(8) 0.0308(9) 0.0275(11) O4 0.0510(11) 0.0491(15) 0.0418(10) 0.0125(8) 0.0317(9) 0.0144(10) C1 0.0365(12) 0.0338(18) 0.0291(11) 0.0130(10) 0.0159(9) 0.0122(13) C2 0.0367(13) 0.028(2) 0.0356(12) 0.0090(10) 0.0205(10) 0.0083(14) C3 0.072(2) 0.044(2) 0.0305(13) 0.0042(12) 0.0180(13) 0.008(2) C4 0.0265(10) 0.0315(17) 0.0247(10) 0.0044(9) 0.0093(8) 0.0045(11) C5 0.0558(17) 0.043(2) 0.0434(15) 0.0135(13) 0.0241(13) 0.0253(16) C6 0.0334(13) 0.046(2) 0.0414(14) 0.0055(12) 0.0169(11) 0.0131(14) _geom_special_details ; All esds (except the esd in the dihedral angle between two l.s. planes) are estimated using the full covariance matrix. The cell esds are taken into account individually in the estimation of esds in distances, angles and torsion angles; correlations between esds in cell parameters are only used when they are defined by crystal symmetry. An approximate (isotropic) treatment of cell esds is used for estimating esds involving l.s. planes. ; loop_ _geom_bond_atom_site_label_1 _geom_bond_atom_site_label_2 _geom_bond_distance _geom_bond_site_symmetry_2 _geom_bond_publ_flag F1 C1 1.375(3) . ? O1 C2 1.313(3) . ? O1 C3 1.457(4) . ? O2 C2 1.190(4) . ? O3 C4 1.305(3) . ? O3 C5 1.439(3) . ? O4 C4 1.195(3) . ? C1 C2 1.537(4) . ? C1 C4 1.525(4) . ? C1 C6 1.530(4) . ? loop_ _geom_angle_atom_site_label_1 _geom_angle_atom_site_label_2 _geom_angle_atom_site_label_3 _geom_angle _geom_angle_site_symmetry_1 _geom_angle_site_symmetry_3 _geom_angle_publ_flag C2 O1 C3 115.7(3) . . ? C4 O3 C5 115.93(19) . . ? F1 C1 C2 105.8(2) . . ? F1 C1 C4 105.91(17) . . ? F1 C1 C6 108.9(2) . . ? C4 C1 C2 113.22(19) . . ? C4 C1 C6 111.2(2) . . ? C6 C1 C2 111.3(2) . . ? O1 C2 C1 111.3(2) . . ? O2 C2 O1 124.9(2) . . ? O2 C2 C1 123.8(2) . . ? O3 C4 C1 109.80(18) . . ? O4 C4 O3 126.7(2) . . ? O4 C4 C1 123.5(2) . . ? _olex2_submission_special_instructions 'No special instructions were received'