data_2006264 _journal_name_full 'Acta Crystallographica' _journal_year 1997 _journal_volume C53 _journal_page_first 942 _journal_page_last 943 _publ_section_title ; Boron Complex of a Member of the Quinolone Family ; loop_ _publ_author_name 'Turel, Iztok' 'Leban, Ivan' 'Bukovec, Peter' 'Barbo, Martin' _chemical_formula_moiety 'C17 H14 B Cl F N O7' _chemical_formula_sum 'C17 H14 B Cl F N O7' _chemical_formula_weight 409.55 _symmetry_cell_setting 'Orthorhombic' _symmetry_space_group_name_H-M 'P b c a' _symmetry_space_group_name_Hall '-P 2ac 2ab' loop_ _symmetry_equiv_pos_as_xyz 'x, y, z' '-x+1/2, -y, z+1/2' '-x, y+1/2, -z+1/2' 'x+1/2, -y+1/2, -z' '-x, -y, -z' 'x-1/2, y, -z-1/2' 'x, -y-1/2, z-1/2' '-x-1/2, y-1/2, z' _cell_length_a 8.754(2) _cell_length_b 15.055(3) _cell_length_c 26.742(5) _cell_angle_alpha 90.00 _cell_angle_beta 90.00 _cell_angle_gamma 90.00 _cell_volume 3524.4(12) _cell_formula_units_Z 8 _cell_measurement_temperature 293(2) _exptl_crystal_density_diffrn 1.544 _exptl_crystal_density_meas 1.53(5) _diffrn_ambient_temperature 293(2) _refine_ls_R_factor_obs .0534 _refine_ls_wR_factor_obs .1128 loop_ _atom_site_label _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_U_iso_or_equiv _atom_site_thermal_displace_type _atom_site_calc_flag _atom_site_refinement_flags _atom_site_occupancy _atom_site_disorder_group _atom_site_type_symbol N1 .0554(3) .1908(2) .32007(10) .0302(7) Uani d . 1 . N C2 -.0112(4) .2583(2) .29579(12) .0313(8) Uani d . 1 . C H1 -.0007(4) .2615(2) .26124(12) .041 Uiso calc R 1 . H C3 -.0943(4) .3229(2) .31961(12) .0303(8) Uani d . 1 . C C4 -.1156(4) .3175(2) .37070(12) .0270(7) Uani d . 1 . C C5 -.0517(4) .2433(2) .44970(13) .0369(9) Uani d . 1 . C H2 -.1092(4) .2847(2) .46740(13) .048 Uiso calc R 1 . H C6 .0221(4) .1773(2) .47399(12) .0389(9) Uani d . 1 . C C7 .1102(4) .1147(2) .44877(13) .0379(9) Uani d . 1 . C C8 .1223(4) .1179(2) .39787(13) .0335(8) Uani d . 1 . C H3 .1808(4) .0761(2) .38082(13) .044 Uiso calc R 1 . H C9 .0455(4) .1849(2) .37177(12) .0273(7) Uani d . 1 . C C10 -.0406(4) .2486(2) .39754(12) .0277(7) Uani d . 1 . C O11 -.2467(3) .4520(2) .31572(9) .0386(6) Uani d . 1 . O O12 -.1511(4) .4016(2) .24579(10) .0811(12) Uani d . 1 . O C1 -.1657(4) .3952(3) .29029(14) .0418(9) Uani d . 1 . C O1 -.2007(3) .37287(15) .39518(8) .0331(6) Uani d . 1 . O F .0135(3) .1720(2) .52411(8) .0646(7) Uani d . 1 . F Cl .20379(14) .03464(7) .48286(4) .0594(3) Uani d . 1 . Cl C11 .1288(4) .1191(2) .29187(13) .0356(9) Uani d . 1 . C H4 .0774(4) .0613(2) .29314(13) .046 Uiso calc R 1 . H C12 .2988(4) .1163(3) .28925(14) .0505(11) Uani d . 1 . C H5 .3478(4) .0585(3) .28962(14) .066 Uiso calc R 1 . H H6 .3553(4) .1632(3) .30588(14) .066 Uiso calc R 1 . H C13 .2065(4) .1405(3) .24431(14) .0470(10) Uani d . 1 . C H7 .2074(4) .2021(3) .23365(14) .061 Uiso calc R 1 . H H8 .1999(4) .0975(3) .21740(14) .061 Uiso calc R 1 . H B -.2829(5) .4469(3) .36885(15) .0332(9) Uani d . 1 . B O20 -.4463(3) .43632(15) .37584(9) .0359(6) Uani d . 1 . O C20 -.5156(4) .3632(3) .35948(13) .0381(9) Uani d . 1 . C O21 -.4502(3) .3034(2) .33830(10) .0490(7) Uani d . 1 . O C21 -.6822(4) .3626(3) .3705(2) .0520(11) Uani d . 1 . C H9 -.7095(4) .4165(3) .3875(2) .068 Uiso calc R 1 . H H10 -.7060(4) .3126(3) .3914(2) .068 Uiso calc R 1 . H H11 -.7384(4) .3583(3) .3398(2) .068 Uiso calc R 1 . H O30 -.2433(3) .52980(15) .39382(9) .0380(6) Uani d . 1 . O C30 -.0983(4) .5542(2) .39692(15) .0423(9) Uani d . 1 . C O31 .0065(3) .5140(2) .37794(12) .0614(8) Uani d . 1 . O C31 -.0764(5) .6368(3) .4269(2) .0634(13) Uani d . 1 . C H12 -.1737(5) .6578(3) .4384(2) .082 Uiso calc R 1 . H H13 -.0293(5) .6815(3) .4064(2) .082 Uiso calc R 1 . H H14 -.0120(5) .6243(3) .4550(2) .082 Uiso calc R 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 N1 .033(2) .029(2) .029(2) .0008(13) .0019(12) -.0040(12) C2 .034(2) .032(2) .028(2) .001(2) .002(2) .000(2) C3 .031(2) .031(2) .028(2) .006(2) .003(2) -.001(2) C4 .026(2) .025(2) .030(2) -.0032(15) .0013(15) -.0042(15) C5 .043(2) .034(2) .034(2) .000(2) .004(2) -.001(2) C6 .053(2) .039(2) .025(2) -.003(2) -.003(2) .003(2) C7 .039(2) .033(2) .042(2) -.003(2) -.007(2) .006(2) C8 .035(2) .026(2) .039(2) .000(2) .001(2) -.003(2) C9 .027(2) .026(2) .029(2) -.0058(15) -.0002(14) -.0005(14) C10 .028(2) .026(2) .029(2) -.0033(15) .0006(14) -.0008(15) O11 .0488(15) .0321(13) .0350(12) .0114(12) .0054(12) .0041(11) O12 .129(3) .083(2) .031(2) .063(2) .014(2) .012(2) C1 .051(2) .042(2) .033(2) .013(2) .002(2) .001(2) O1 .0375(14) .0317(13) .0300(12) .0078(11) .0052(11) -.0011(11) F .106(2) .0595(15) .0286(12) .0164(15) -.0015(12) .0079(10) Cl .0750(8) .0511(6) .0521(6) .0148(6) -.0131(5) .0155(5) C11 .041(2) .027(2) .039(2) .005(2) .004(2) -.004(2) C12 .045(2) .057(3) .050(2) .015(2) .005(2) -.006(2) C13 .061(3) .042(2) .037(2) .009(2) .014(2) -.004(2) B .034(2) .029(2) .036(2) .003(2) .005(2) .000(2) O20 .0315(13) .0299(13) .0462(14) .0021(11) .0016(11) -.0038(11) C20 .040(2) .037(2) .037(2) -.002(2) -.006(2) .003(2) O21 .053(2) .035(2) .059(2) .0052(13) -.0047(14) -.0106(13) C21 .041(2) .058(3) .058(3) -.012(2) .002(2) -.003(2) O30 .0324(13) .0328(13) .0490(15) -.0002(11) .0055(12) -.0062(11) C30 .037(2) .040(2) .049(2) -.002(2) .002(2) .003(2) O31 .040(2) .060(2) .085(2) -.003(2) .015(2) -.014(2) C31 .051(3) .046(3) .093(4) -.009(2) -.008(2) -.017(2) loop_ _geom_bond_atom_site_label_1 _geom_bond_atom_site_label_2 _geom_bond_site_symmetry_2 _geom_bond_distance _geom_bond_publ_flag N1 C2 . 1.339(4) no N1 C9 . 1.388(4) no N1 C11 . 1.466(4) no C2 C3 . 1.372(4) no C3 C4 . 1.381(4) no C3 C1 . 1.479(5) no C4 O1 . 1.295(4) yes C4 C10 . 1.422(5) no C5 C6 . 1.351(5) no C5 C10 . 1.400(5) no C6 F . 1.345(4) no C6 C7 . 1.393(5) no C7 C8 . 1.366(5) no C7 Cl . 1.718(4) no C8 C9 . 1.398(5) no C9 C10 . 1.402(4) no O11 C1 . 1.302(4) yes O11 B . 1.458(5) yes O12 C1 . 1.201(4) no O1 B . 1.501(4) yes C11 C13 . 1.478(5) no C11 C12 . 1.490(5) no C12 C13 . 1.493(5) no B O20 . 1.451(5) yes B O30 . 1.458(5) yes O20 C20 . 1.331(4) no C20 O21 . 1.208(4) no C20 C21 . 1.488(5) no O30 C30 . 1.324(4) no C30 O31 . 1.210(4) no C30 C31 . 1.491(5) no