#------------------------------------------------------------------------------ #$Date: 2017-10-13 03:48:21 +0300 (Fri, 13 Oct 2017) $ #$Revision: 201957 $ #$URL: file:///home/coder/svn-repositories/cod/cif/2/01/06/2010675.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_2010675 loop_ _publ_author_name 'Low, John Nicolson' 'Musgrave, Oliver, C.' 'Wardell, James, L.' _publ_section_title ; (2-Aminoethoxy)bis(2-thienyl)boron ; _journal_issue 2 _journal_name_full 'Acta Crystallographica Section C' _journal_page_first e63 _journal_page_last e63 _journal_paper_doi 10.1107/S0108270100000482 _journal_volume 56 _journal_year 2000 _chemical_formula_moiety 'C10 H12 B N O S2' _chemical_formula_sum 'C10 H12 B N O S2' _chemical_formula_weight 237.14 _chemical_name_systematic ; 2-aminoethoxybis(2-thienyl)boron ; _space_group_IT_number 61 _symmetry_cell_setting orthorhombic _symmetry_space_group_name_Hall '-P 2ac 2ab' _symmetry_space_group_name_H-M 'P b c a' _cell_angle_alpha 90.00 _cell_angle_beta 90.00 _cell_angle_gamma 90.00 _cell_formula_units_Z 8 _cell_length_a 10.0818(3) _cell_length_b 16.1220(7) _cell_length_c 13.7747(6) _cell_measurement_reflns_used 2562 _cell_measurement_temperature 150.00(10) _cell_measurement_theta_max 27.43 _cell_measurement_theta_min 2.52 _cell_volume 2238.92(15) _computing_cell_refinement 'DENZO (Otwinowski & Minor, 1997)' _computing_data_collection 'KappaCCD server software (Nonius, 1997)' _computing_data_reduction 'DENZO (Otwinowski & Minor, 1997)' _computing_publication_material 'SHELXL97 and WordPerfect macro PRPKAPPA (Ferguson, 1999)' _computing_structure_refinement 'SHELXL97 (Sheldrick, 1997)' _computing_structure_solution 'SHELXS97 (Sheldrick, 1997)' _diffrn_ambient_temperature 150.00(10) _diffrn_measured_fraction_theta_full .956 _diffrn_measured_fraction_theta_max .956 _diffrn_measurement_device_type KappaCCD _diffrn_measurement_method '\f scans and \w scans with \k offsets' _diffrn_radiation_monochromator graphite _diffrn_radiation_source 'fine-focus sealed X-ray tube' _diffrn_radiation_type 'Mo K\a' _diffrn_radiation_wavelength .71073 _diffrn_reflns_av_R_equivalents .084 _diffrn_reflns_av_sigmaI/netI .0619 _diffrn_reflns_limit_h_max 12 _diffrn_reflns_limit_h_min -12 _diffrn_reflns_limit_k_max 20 _diffrn_reflns_limit_k_min -20 _diffrn_reflns_limit_l_max 17 _diffrn_reflns_limit_l_min -17 _diffrn_reflns_number 15841 _diffrn_reflns_theta_full 27.43 _diffrn_reflns_theta_max 27.43 _diffrn_reflns_theta_min 2.52 _diffrn_standards_decay_% negligible _exptl_absorpt_coefficient_mu .445 _exptl_absorpt_correction_T_max .978 _exptl_absorpt_correction_T_min .916 _exptl_absorpt_correction_type multi-scan _exptl_absorpt_process_details '(SORTAV; Blessing, 1995, 1997)' _exptl_crystal_colour colourless _exptl_crystal_density_diffrn 1.407 _exptl_crystal_density_method 'not measured' _exptl_crystal_description plate _exptl_crystal_F_000 992 _exptl_crystal_size_max .20 _exptl_crystal_size_mid .15 _exptl_crystal_size_min .05 _refine_diff_density_max .553 _refine_diff_density_min -.468 _refine_ls_extinction_method none _refine_ls_goodness_of_fit_ref 1.063 _refine_ls_hydrogen_treatment constr _refine_ls_matrix_type full _refine_ls_number_parameters 136 _refine_ls_number_reflns 2562 _refine_ls_number_restraints 0 _refine_ls_restrained_S_all 1.063 _refine_ls_R_factor_all .074 _refine_ls_R_factor_gt .046 _refine_ls_shift/su_max .001 _refine_ls_shift/su_mean .000 _refine_ls_structure_factor_coef Fsqd _refine_ls_weighting_details 'w = 1/[\s^2^(Fo^2^)+(0.0636P)^2^+0.4651P] where P = (Fo^2^+2Fc^2^)/3' _refine_ls_weighting_scheme calc _refine_ls_wR_factor_ref .122 _reflns_number_gt 1888 _reflns_number_total 2562 _reflns_threshold_expression I>2\s(I) _cod_data_source_file qb0168.cif _cod_data_source_block I _cod_depositor_comments ; The following automatic conversions were performed: '_exptl_absorpt_correction_type' value 'Multi-scan' changed to 'multi-scan' 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 The following automatic conversions were performed: '_refine_ls_weighting_scheme' value 'w = 1/[\s^2^(Fo^2^)+(0.0636P)^2^+0.4651P] where P = (Fo^2^+2Fc^2^)/3' was changed to 'calc'. New tag '_refine_ls_weighting_details' was created. The value of the new tag was set to 'w = 1/[\s^2^(Fo^2^)+(0.0636P)^2^+0.4651P] where P = (Fo^2^+2Fc^2^)/3'. Automatic conversion script Id: cif_fix_values 3143 2015-03-26 13:38:13Z robertas ; _cod_database_code 2010675 _cod_database_fobs_code 2010675 loop_ _symmetry_equiv_pos_as_xyz 'x, y, z' '-x+1/2, y+1/2, z' 'x, -y+1/2, z+1/2' '-x+1/2, -y, z+1/2' '-x, -y, -z' 'x-1/2, -y-1/2, -z' '-x, y-1/2, -z-1/2' '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 B1 .2005(2) .77317(16) .78854(17) .0166(5) Uani d . 1 . . B O1 .09766(13) .82259(9) .73835(10) .0182(4) Uani d . 1 . . O C2 .1625(2) .88239(14) .67879(17) .0207(5) Uani d . 1 . . C C3 .2743(2) .83492(15) .63053(17) .0238(5) Uani d . 1 . . C N4 .32380(16) .77975(11) .70973(12) .0169(4) Uani d . 1 . . N C11 .15234(19) .67842(14) .79599(16) .0177(5) Uani d . 1 . . C S21 .21872(6) .60900(4) .87773(4) .0262(2) Uani d . 1 . . S C31 .1280(2) .52804(14) .83476(17) .0251(5) Uani d . 1 . . C C41 .0481(2) .55123(15) .76071(16) .0236(5) Uani d . 1 . . C C51 .0590(2) .63764(13) .73645(15) .0149(4) Uani d . 1 . . C C12 .2500(2) .81494(14) .88827(15) .0177(5) Uani d . 1 . . C S22 .14147(5) .87648(4) .95348(4) .0289(2) Uani d . 1 . . S C32 .2563(2) .89848(16) 1.04121(16) .0285(6) Uani d . 1 . . C C42 .3727(2) .86063(15) 1.02297(16) .0245(5) Uani d . 1 . . C C52 .3689(2) .81230(14) .93712(16) .0194(5) Uani d . 1 . . C H2A .1977 .9286 .7185 .025 Uiso calc R 1 . . H H2B .1007 .9052 .6297 .025 Uiso calc R 1 . . H H3A .2413 .8021 .5748 .029 Uiso calc R 1 . . H H3B .3448 .8730 .6078 .029 Uiso calc R 1 . . H H4A .3979 .8021 .7385 .020 Uiso calc R 1 . . H H4B .3450 .7282 .6857 .020 Uiso calc R 1 . . H H31 .1328 .4732 .8597 .030 Uiso calc R 1 . . H H41 -.0095 .5140 .7279 .028 Uiso calc R 1 . . H H51 .0094 .6640 .6866 .018 Uiso calc R 1 . . H H32 .2400 .9330 1.0958 .034 Uiso calc R 1 . . H H42 .4488 .8658 1.0632 .029 Uiso calc R 1 . . H H52 .4425 .7807 .9151 .023 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 B1 .0122(11) .0200(13) .0175(12) -.0004(9) .0008(9) .0010(10) O1 .0127(7) .0204(8) .0216(8) -.0010(6) .0001(6) .0028(6) C2 .0177(10) .0179(12) .0265(12) -.0013(9) -.0015(9) .0043(10) C3 .0202(11) .0289(13) .0222(12) .0032(10) .0025(9) .0074(10) N4 .0139(8) .0187(10) .0182(9) .0012(7) -.0001(7) .0001(7) C11 .0144(10) .0206(12) .0181(11) .0014(8) .0037(9) .0007(9) S21 .0229(3) .0270(4) .0287(4) -.0004(2) -.0017(2) .0045(3) C31 .0257(12) .0175(12) .0321(14) .0025(9) .0066(10) .0011(10) C41 .0217(11) .0229(13) .0262(12) -.0049(10) .0052(10) -.0046(10) C51 .0156(10) .0127(11) .0163(10) -.0024(8) .0078(8) -.0023(8) C12 .0180(10) .0163(11) .0188(11) -.0026(8) .0012(9) .0012(9) S22 .0204(3) .0370(4) .0294(4) .0007(2) .0032(2) -.0107(3) C32 .0368(14) .0306(14) .0180(12) -.0101(11) .0040(10) -.0071(10) C42 .0259(12) .0277(13) .0199(12) -.0106(10) -.0044(9) .0036(10) C52 .0173(10) .0210(13) .0197(11) -.0031(9) .0019(9) .0031(9) 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' N N .0061 .0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' O O .0106 .0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' S S .1246 .1234 '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 _geom_angle_publ_flag O1 B1 C11 109.30(16) no O1 B1 C12 113.03(18) no C11 B1 C12 115.93(19) no O1 B1 N4 100.69(16) no C11 B1 N4 109.27(17) no C12 B1 N4 107.46(16) no C2 O1 B1 108.20(15) no O1 C2 C3 104.59(17) no N4 C3 C2 103.24(17) no C3 N4 B1 105.45(15) no C51 C11 B1 127.42(19) no C51 C11 S21 109.65(16) no B1 C11 S21 122.84(15) no C31 S21 C11 93.56(11) no C41 C31 S21 111.76(18) no C31 C41 C51 113.5(2) no C11 C51 C41 111.55(19) no C52 C12 B1 132.5(2) no C52 C12 S22 108.38(16) no B1 C12 S22 119.15(15) no C32 S22 C12 93.30(11) no C42 C32 S22 111.35(18) no C32 C42 C52 112.4(2) no C12 C52 C42 114.5(2) no 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 B1 O1 . 1.479(3) no B1 C11 . 1.606(3) no B1 C12 . 1.609(3) no B1 N4 . 1.654(3) no O1 C2 . 1.425(2) no C2 C3 . 1.516(3) no C3 N4 . 1.493(3) no C11 C51 . 1.411(3) no C11 S21 . 1.723(2) no S21 C31 . 1.700(2) no C31 C41 . 1.352(3) no C41 C51 . 1.437(3) no C12 C52 . 1.375(3) no C12 S22 . 1.729(2) no S22 C32 . 1.711(2) no C32 C42 . 1.346(3) no C42 C52 . 1.417(3) no loop_ _geom_hbond_atom_site_label_D _geom_hbond_atom_site_label_H _geom_hbond_atom_site_label_A _geom_hbond_site_symmetry_A _geom_hbond_distance_DH _geom_hbond_distance_HA _geom_hbond_distance_DA _geom_hbond_angle_DHA _geom_hbond_publ_flag N4 H4A O1 8_657 .92 2.07 2.935(2) 157.1 no loop_ _geom_torsion_atom_site_label_1 _geom_torsion_atom_site_label_2 _geom_torsion_atom_site_label_3 _geom_torsion_atom_site_label_4 _geom_torsion _geom_torsion_publ_flag C11 B1 O1 C2 -142.97(17) no C12 B1 O1 C2 86.3(2) no N4 B1 O1 C2 -28.0(2) no B1 O1 C2 C3 43.5(2) no O1 C2 C3 N4 -39.4(2) no C2 C3 N4 B1 21.1(2) no O1 B1 N4 C3 2.8(2) no C11 B1 N4 C3 117.79(19) no C12 B1 N4 C3 -115.65(19) no O1 B1 C11 C51 23.2(3) no C12 B1 C11 C51 152.31(19) no N4 B1 C11 C51 -86.1(2) no O1 B1 C11 S21 -160.72(14) no C12 B1 C11 S21 -31.6(2) no N4 B1 C11 S21 90.0(2) no C51 C11 S21 C31 .50(16) no B1 C11 S21 C31 -176.21(17) no C11 S21 C31 C41 -.28(18) no S21 C31 C41 C51 .0(2) no B1 C11 C51 C41 175.93(19) no S21 C11 C51 C41 -.6(2) no C31 C41 C51 C11 .4(3) no O1 B1 C12 C52 -150.7(2) no C11 B1 C12 C52 82.0(3) no N4 B1 C12 C52 -40.5(3) no O1 B1 C12 S22 29.4(2) no C11 B1 C12 S22 -97.9(2) no N4 B1 C12 S22 139.55(15) no C52 C12 S22 C32 1.18(18) no B1 C12 S22 C32 -178.89(18) no C12 S22 C32 C42 -.35(19) no S22 C32 C42 C52 -.6(3) no B1 C12 C52 C42 178.3(2) no S22 C12 C52 C42 -1.7(2) no C32 C42 C52 C12 1.6(3) no loop_ _cod_related_entry_id _cod_related_entry_database _cod_related_entry_code 1 ChemSpider 3881207