#------------------------------------------------------------------------------ #$Date: 2013-08-29 16:37:19 +0100 (Thu, 29 Aug 2013) $ #$Revision: 88064 $ #$URL: svn://www.crystallography.net/cod/cif/2/20/04/2200418.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_2200418 loop_ _publ_author_name 'Thadani, Avinash N.' 'Batey, Robert A.' 'Smil, David V.' 'Lough, Alan J.' _publ_section_title ; Potassium trifluoro[(E)-2-phenyl-1-ethenyl]borate ; _journal_issue 8 _journal_name_full 'Acta Crystallographica Section E' _journal_page_first m333 _journal_page_last m334 _journal_volume 57 _journal_year 2001 _chemical_formula_iupac 'K 1+, C8 H7 B F3 1-' _chemical_formula_moiety 'K 1+, C8 H7 B F3 1-' _chemical_formula_sum 'C8 H7 B F3 K' _chemical_formula_weight 210.05 _chemical_name_systematic ; Potassium (E)-2-Phenyl-1-ethenyltrifluoroborate ; _space_group_IT_number 29 _symmetry_cell_setting orthorhombic _symmetry_space_group_name_Hall 'P 2c -2ac' _symmetry_space_group_name_H-M 'P c a 21' _cell_angle_alpha 90.00 _cell_angle_beta 90.00 _cell_angle_gamma 90.00 _cell_formula_units_Z 4 _cell_length_a 7.0265(4) _cell_length_b 18.9749(10) _cell_length_c 7.1157(4) _cell_measurement_reflns_used 5135 _cell_measurement_temperature 100.0(10) _cell_measurement_theta_max 25.02 _cell_measurement_theta_min 4.22 _cell_volume 948.72(9) _computing_cell_refinement 'DENZO-SMN (Otwinowski & Minor, 1997)' _computing_data_collection 'COLLECT (Nonius, 1997-2001)' _computing_data_reduction DENZO-SMN _computing_molecular_graphics SHELXTL _computing_publication_material SHELXTL _computing_structure_refinement SHELXTL _computing_structure_solution 'SHELXTL (Sheldrick, 1999)' _diffrn_ambient_temperature 100.0(10) _diffrn_detector_area_resol_mean 9 _diffrn_measured_fraction_theta_full .988 _diffrn_measured_fraction_theta_max .988 _diffrn_measurement_device_type 'Nonius KappaCCD' _diffrn_measurement_method '\f scans, and \w scans with \k offsets' _diffrn_radiation_monochromator graphite _diffrn_radiation_source 'fine-focus sealed tube' _diffrn_radiation_type MoK\a _diffrn_radiation_wavelength .71073 _diffrn_reflns_av_R_equivalents .048 _diffrn_reflns_av_sigmaI/netI .0483 _diffrn_reflns_limit_h_max 8 _diffrn_reflns_limit_h_min -8 _diffrn_reflns_limit_k_max 22 _diffrn_reflns_limit_k_min -22 _diffrn_reflns_limit_l_max 8 _diffrn_reflns_limit_l_min -8 _diffrn_reflns_number 5135 _diffrn_reflns_theta_full 25.02 _diffrn_reflns_theta_max 25.02 _diffrn_reflns_theta_min 4.22 _diffrn_standards_decay_% 0 _diffrn_standards_number 0 _exptl_absorpt_coefficient_mu .551 _exptl_absorpt_correction_T_max .9730 _exptl_absorpt_correction_T_min .8521 _exptl_absorpt_correction_type multi-scan _exptl_absorpt_process_details '(DENZO-SMN; Otwinowski & Minor, 1997)' _exptl_crystal_colour colourless _exptl_crystal_density_diffrn 1.471 _exptl_crystal_density_method 'not measured' _exptl_crystal_description plate _exptl_crystal_F_000 424 _exptl_crystal_size_max .30 _exptl_crystal_size_mid .30 _exptl_crystal_size_min .05 _refine_diff_density_max .198 _refine_diff_density_min -.265 _refine_ls_abs_structure_details 'Flack (1983)' _refine_ls_abs_structure_Flack .50(4) _refine_ls_extinction_method none _refine_ls_goodness_of_fit_ref 1.059 _refine_ls_hydrogen_treatment constr _refine_ls_matrix_type full _refine_ls_number_parameters 119 _refine_ls_number_reflns 1576 _refine_ls_number_restraints 1 _refine_ls_restrained_S_all 1.058 _refine_ls_R_factor_all .0291 _refine_ls_R_factor_gt .0259 _refine_ls_shift/su_max .001 _refine_ls_shift/su_mean .000 _refine_ls_structure_factor_coef Fsqd _refine_ls_weighting_details 'calc w = 1/[\s^2^(Fo^2^)+(0.0117P)^2^+0.3254P] where P = (Fo^2^+2Fc^2^)/3' _refine_ls_weighting_scheme calc _refine_ls_wR_factor_ref .0667 _reflns_number_gt 1488 _reflns_number_total 1576 _reflns_threshold_expression I>2\s(I) _[local]_cod_data_source_file cf6083.cif _[local]_cod_data_source_block I _cod_depositor_comments ; The following automatic conversions were performed: '_symmetry_cell_setting' value 'Orthorhombic' changed to 'orthorhombic' according to '/home/saulius/struct/CIF-dictionaries/cif_core.dic' dictionary named 'cif_core.dic' version 2.4.1 from 2010-06-29. Automatic conversion script Id: cif_fix_enum 1527 2010-12-29 10:47:43Z saulius The following automatic conversions were performed: '_symmetry_cell_setting' value 'Orthorhombic' changed to 'orthorhombic' according to /home/saulius/struct/CIF-dictionaries/cif_core.dic dictionary named 'cif_core.dic' version 2.4.1 from 2010-06-29. Automatic conversion script Id: cif_fix_values 1715 2011-07-08 13:25:40Z adriana ; _cod_database_code 2200418 loop_ _symmetry_equiv_pos_as_xyz 'x, y, z' '-x, -y, z+1/2' 'x+1/2, -y, z' '-x+1/2, y, z+1/2' 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_calc_flag _atom_site_refinement_flags _atom_site_occupancy _atom_site_disorder_assembly _atom_site_disorder_group _atom_site_type_symbol K1 .43167(7) .07292(3) -.80398(7) .01951(16) Uani d . 1 . . K F1 .40771(19) .11045(9) -.4509(2) .0209(4) Uani d . 1 . . F F2 .44468(19) .05323(9) -.1735(2) .0201(4) Uani d . 1 . . F F3 .7002(2) .06972(8) -.3648(2) .0231(4) Uani d . 1 . . F B1 .5347(4) .10411(15) -.2950(5) .0177(5) Uani d . 1 . . B C1 .5722(3) .17718(15) -.1942(4) .0195(6) Uani d . 1 . . C H1A .6730 .1802 -.1055 .023 Uiso calc R 1 . . H C2 .4691(4) .23458(15) -.2279(4) .0225(6) Uani d . 1 . . C H2A .3715 .2292 -.3192 .027 Uiso calc R 1 . . H C3 .4847(4) .30522(15) -.1439(4) .0211(6) Uani d . 1 . . C C4 .6188(4) .32289(15) -.0041(5) .0266(6) Uani d . 1 . . C H4A .7036 .2879 .0415 .032 Uiso calc R 1 . . H C5 .6284(4) .39051(16) .0672(4) .0281(6) Uani d . 1 . . C H5A .7207 .4017 .1601 .034 Uiso calc R 1 . . H C6 .5045(4) .44212(15) .0044(5) .0256(6) Uani d . 1 . . C H6A .5115 .4885 .0542 .031 Uiso calc R 1 . . H C7 .3691(4) .42573(16) -.1324(4) .0255(6) Uani d . 1 . . C H7A .2829 .4608 -.1751 .031 Uiso calc R 1 . . H C8 .3607(4) .35829(15) -.2057(4) .0233(6) Uani d . 1 . . C H8A .2692 .3477 -.2998 .028 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 K1 .0150(2) .0296(3) .0139(2) .0017(2) .0002(3) -.0010(3) F1 .0196(7) .0293(9) .0138(8) .0007(6) -.0036(6) -.0011(7) F2 .0188(7) .0265(9) .0151(7) -.0026(6) .0020(6) .0007(7) F3 .0139(7) .0288(8) .0267(8) .0011(6) .0037(6) -.0003(7) B1 .0135(12) .0264(13) .0133(11) -.0009(10) -.0011(13) .0020(15) C1 .0156(11) .0296(15) .0133(13) -.0028(10) -.0028(11) .0029(11) C2 .0193(12) .0290(15) .0193(12) -.0030(11) -.0033(11) -.0027(12) C3 .0202(11) .0265(15) .0167(13) -.0018(12) -.0011(12) -.0013(11) C4 .0250(12) .0296(15) .0251(14) -.0001(12) -.0043(13) -.0028(14) C5 .0283(14) .0310(16) .0251(13) -.0053(13) -.0046(14) -.0044(13) C6 .0290(13) .0264(14) .0215(13) -.0051(12) .0059(15) -.0038(11) C7 .0275(15) .0293(16) .0198(14) .0019(12) .0038(14) .0015(12) C8 .0220(13) .0299(14) .0179(12) .0002(12) -.0009(12) .0012(12) 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 K1 F1 . 2.6169(17) y K1 F3 4_654 2.6235(15) y K1 F2 1_554 2.6573(16) y K1 F1 4_554 2.6993(15) y K1 F2 2_654 2.7106(17) y K1 F2 4_554 2.8275(14) y K1 F3 2_654 2.8934(16) y F1 B1 . 1.429(4) ? F2 B1 . 1.442(3) ? F3 B1 . 1.423(3) ? B1 C1 . 1.583(4) y C1 C2 . 1.330(4) y C1 H1A . .950 ? C2 C3 . 1.472(4) ? C2 H2A . .950 ? C3 C8 . 1.403(4) ? C3 C4 . 1.410(4) ? C4 C5 . 1.382(4) ? C4 H4A . .950 ? C5 C6 . 1.385(4) ? C5 H5A . .950 ? C6 C7 . 1.396(5) ? C6 H6A . .950 ? C7 C8 . 1.383(4) ? C7 H7A . .950 ? C8 H8A . .950 ? loop_ _atom_type_symbol _atom_type_description _atom_type_scat_dispersion_real _atom_type_scat_dispersion_imag _atom_type_scat_source C C .0033 .0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' H H .0000 .0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' B B .0013 .0007 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' F F .0171 .0103 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' K K .2009 .2494 'International Tables Vol C Tables 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_site_symmetry_1 _geom_angle_site_symmetry_3 _geom_angle F1 K1 F3 . 4_654 103.18(5) F1 K1 F2 . 1_554 172.09(5) F3 K1 F2 4_654 1_554 78.44(5) F1 K1 F1 . 4_554 104.08(4) F3 K1 F1 4_654 4_554 144.43(5) F2 K1 F1 1_554 4_554 71.60(5) F1 K1 F2 . 2_654 86.10(5) F3 K1 F2 4_654 2_654 73.74(5) F2 K1 F2 1_554 2_654 101.76(4) F1 K1 F2 4_554 2_654 130.45(5) F1 K1 F2 . 4_554 70.15(5) F3 K1 F2 4_654 4_554 166.73(5) F2 K1 F2 1_554 4_554 109.79(4) F1 K1 F2 4_554 4_554 48.38(4) F2 K1 F2 2_654 4_554 94.05(4) F1 K1 F3 . 2_654 112.18(5) F3 K1 F3 4_654 2_654 105.63(4) F2 K1 F3 1_554 2_654 74.43(5) F1 K1 F3 4_554 2_654 84.61(5) F2 K1 F3 2_654 2_654 47.75(4) F2 K1 F3 4_554 2_654 68.04(4) B1 F1 K1 . . 133.03(14) B1 F1 K1 . 4 103.23(14) K1 F1 K1 . 4 110.91(5) B1 F2 K1 . 1_556 120.93(16) B1 F2 K1 . 2_655 104.20(14) K1 F2 K1 1_556 2_655 118.30(6) B1 F2 K1 . 4 97.19(13) K1 F2 K1 1_556 4 105.91(5) K1 F2 K1 2_655 4 107.70(5) B1 F3 K1 . 4_655 137.52(15) B1 F3 K1 . 2_655 96.62(13) K1 F3 K1 4_655 2_655 108.22(5) F3 B1 F1 . . 106.1(2) F3 B1 F2 . . 105.1(2) F1 B1 F2 . . 104.34(18) F3 B1 C1 . . 115.1(2) F1 B1 C1 . . 112.5(2) F2 B1 C1 . . 112.8(3) F3 B1 K1 . 4 135.71(17) F1 B1 K1 . 4 52.08(10) F2 B1 K1 . 4 57.38(10) C1 B1 K1 . 4 109.15(15) F3 B1 K1 . 2_655 58.58(12) F1 B1 K1 . 2_655 96.48(15) F2 B1 K1 . 2_655 51.28(12) C1 B1 K1 . 2_655 150.5(2) K1 B1 K1 4 2_655 83.77(6) C2 C1 B1 . . 123.0(2) C2 C1 H1A . . 118.5 B1 C1 H1A . . 118.5 C1 C2 C3 . . 129.2(2) C1 C2 H2A . . 115.4 C3 C2 H2A . . 115.4 C8 C3 C4 . . 117.8(3) C8 C3 C2 . . 118.7(2) C4 C3 C2 . . 123.6(3) C5 C4 C3 . . 120.8(3) C5 C4 H4A . . 119.6 C3 C4 H4A . . 119.6 C4 C5 C6 . . 120.5(3) C4 C5 H5A . . 119.7 C6 C5 H5A . . 119.7 C5 C6 C7 . . 119.7(3) C5 C6 H6A . . 120.1 C7 C6 H6A . . 120.1 C8 C7 C6 . . 119.9(3) C8 C7 H7A . . 120.1 C6 C7 H7A . . 120.1 C7 C8 C3 . . 121.3(3) C7 C8 H8A . . 119.4 C3 C8 H8A . . 119.4 _cod_database_fobs_code 2200418