#------------------------------------------------------------------------------ #$Date: 2014-12-17 12:50:06 +0200 (Wed, 17 Dec 2014) $ #$Revision: 128807 $ #$URL: file:///home/coder/svn-repositories/cod/cif/4/03/03/4030344.cif $ #------------------------------------------------------------------------------ # # This file is available in the Crystallography Open Database (COD), # http://www.crystallography.net/ # # All data on this site have been placed in the public domain by the # contributors. # data_4030344 loop_ _publ_author_name 'Maringgele, W.' 'Stalke, D.' 'Heine, A.' 'Meller, A.' _publ_section_title ; Reactions of diisopropylcarbodiimide with dehalogenation products of (disopropylamino) difluoroborane ; _journal_name_full 'European Journal of Solid State and Inorganic Chemistry' _journal_page_first 867 _journal_page_last 881 _journal_volume 28 _journal_year 1991 _chemical_formula_sum 'C14 H30 N4' _chemical_formula_weight 254.42 _space_group_IT_number 2 _symmetry_cell_setting triclinic _symmetry_Int_Tables_number 2 _symmetry_space_group_name_Hall '-P 1' _symmetry_space_group_name_H-M 'P -1' _cell_angle_alpha 84.68(2) _cell_angle_beta 76.44(3) _cell_angle_gamma 71.06(2) _cell_formula_units_Z 4 _cell_length_a 9.886(4) _cell_length_b 12.715(6) _cell_length_c 14.851(7) _cell_volume 1716.2(14) _diffrn_ambient_temperature 153 _diffrn_radiation_probe x-ray _diffrn_radiation_type MoK\a _diffrn_radiation_wavelength 0.71069 _exptl_absorpt_coefficient_mu 0.06 _exptl_crystal_density_diffrn 0.985 _exptl_crystal_F_000 568 _refine_ls_number_parameters 342 _refine_ls_number_reflns 3488 _refine_ls_R_factor_gt 0.049 _refine_ls_wR_factor_gt 0.049 _[local]_cod_data_source_file EJSSIC-1991-28-867-881-2.cif _[local]_cod_data_source_block 5 _cod_original_cell_volume 1716.2 _cod_database_code 4030344 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 x,y,z 2 -x,-y,-z loop_ _atom_site_label _atom_site_type_symbol _atom_site_thermal_displace_type _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy _atom_site_U_iso_or_equiv N3 N Uiso 0.3872(2) 0.3451(2) 0.50460(10) 1.000 0.0330(10) N4 N Uiso 0.5263(2) 0.17300(10) 0.44510(10) 1.000 0.0310(10) N5 N Uiso 0.5889(2) 0.3818(2) 0.31490(10) 1.000 0.0310(10) N6 N Uiso 0.7152(2) 0.35510(10) 0.43210(10) 1.000 0.0340(10) C1 C Uiso 0.6146(2) 0.3384(2) 0.3994(2) 1.000 0.0290(10) CL1 C Uiso 0.7333(3) 0.0056(2) 0.4415(2) 1.000 0.0410(10) C2 C Uiso 0.5097(2) 0.2768(2) 0.4494(2) 1.000 0.0290(10) C7 C Uiso 0.2733(2) 0.3051(2) 0.5631(2) 1.000 0.0330(10) C8 C Uiso 0.3182(3) 0.2499(2) 0.6507(2) 1.000 0.0460(10) C9 C Uiso 0.1315(2) 0.4010(2) 0.5832(2) 1.000 0.0440(10) C10 C Uiso 0.6579(2) 0.1028(2) 0.3843(2) 1.000 0.0330(10) C12 C Uiso 0.6115(3) 0.0623(2) 0.3072(2) 1.000 0.0450(10) C13 C Uiso 0.6705(2) 0.4494(2) 0.2571(2) 1.000 0.0350(10) C14 C Uiso 0.5862(3) 0.5122(2) 0.1855(2) 1.000 0.0470(10) C15 C Uiso 0.8259(3) 0.3810(2) 0.2125(2) 1.000 0.0480(10) C16 C Uiso 0.7480(2) 0.2979(2) 0.5181(2) 1.000 0.0330(10) C17 C Uiso 0.9081(3) 0.2283(2) 0.4985(2) 1.000 0.0470(10) C18 C Uiso 0.7160(3) 0.3812(2) 0.5931(2) 1.000 0.0480(10) N23 N Uiso 0.4330(2) 0.8463(2) 0.92570(10) 1.000 0.0360(10) N24 N Uiso 0.6089(2) 0.7019(2) 0.83930(10) 1.000 0.0350(10) N25 N Uiso 0.6929(2) 0.9269(2) 0.8075(2) 1.000 0.0380(10) N26 N Uiso 0.7406(2) 0.8568(2) 0.94940(10) 1.000 0.0350(10) C21 C Uiso 0.6764(2) 0.8597(2) 0.8838(2) 1.000 0.0290(10) C22 C Uiso 0.5737(2) 0.7947(2) 0.8803(2) 1.000 0.0300(10) C27 C Uiso 0.3143(2) 0.7986(2) 0.9369(2) 1.000 0.0400(10) C28 C Uiso 0.3218(3) 0.7117(2) 1.0139(2) 1.000 0.0580(10) C29 C Uiso 0.1696(3) 0.8913(2) 0.9543(2) 1.000 0.0530(10) C30 C Uiso 0.7641(2) 0.6490(2) 0.7957(2) 1.000 0.0370(10) C31 C Uiso 0.8101(3) 0.5308(2) 0.8331(2) 1.000 0.0590(10) C32 C Uiso 0.7845(3) 0.6522(2) 0.6919(2) 1.000 0.0550(10) C33 C Uiso 0.7845(3) 0.9987(2) 0.7934(2) 1.000 0.0390(10) C34 C Uiso 0.7421(3) 1.0850(3) 0.7204(2) 1.000 0.0710(10) C35 C Uiso 0.9450(3) 0.9335(3) 0.7687(2) 1.000 0.0630(10) C36 C Uiso 0.7222(2) 0.7800(2) 1.0273(2) 1.000 0.0360(10) C37 C Uiso 0.8707(3) 0.7087(3) 1.0414(2) 1.000 0.0660(10) C38 C Uiso 0.6319(4) 0.8444(2) 1.1128(2) 1.000 0.0650(10) 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' N N 0.0061 0.0033 ' 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 C2 N3 C7 123.0(2) yes C2 N4 C10 118.8(2) yes C1 N5 C13 123.2(2) yes C1 N6 C16 118.74(19) yes C22 N23 C27 123.6(2) yes C22 N24 C30 118.2(2) yes C21 N25 C33 123.8(2) yes C21 N26 C36 118.5(2) yes N5 C1 C2 113.6(2) yes N6 C1 C2 125.3(2) yes N5 C1 N6 121.0(2) yes N4 C2 C1 127.3(2) yes N3 C2 N4 120.4(2) yes N3 C2 C1 112.4(2) yes N3 C7 C9 109.1(2) yes C8 C7 C9 112.1(2) no N3 C7 C8 111.4(2) yes N4 C10 CL1 108.4(2) yes N4 C10 C12 108.3(2) yes CL1 C10 C12 110.9(2) no N5 C13 C14 109.2(2) yes N5 C13 C15 112.4(2) yes C14 C13 C15 111.8(2) no N6 C16 C18 110.51(19) yes C17 C16 C18 110.7(2) no N6 C16 C17 108.0(2) yes N25 C21 N26 121.5(2) yes N25 C21 C22 112.4(2) yes N26 C21 C22 126.1(2) yes N23 C22 N24 121.5(2) yes N23 C22 C21 112.5(2) yes N24 C22 C21 125.9(2) yes N23 C27 C28 110.9(2) yes N23 C27 C29 108.9(2) yes C28 C27 C29 111.9(2) no N24 C30 C31 108.0(2) yes N24 C30 C32 110.2(2) yes C31 C30 C32 111.6(2) no N25 C33 C34 109.4(3) yes N25 C33 C35 111.8(2) yes C34 C33 C35 111.3(3) no N26 C36 C37 109.2(2) yes N26 C36 C38 109.8(2) yes C37 C36 C38 111.5(2) no loop_ _geom_bond_atom_site_label_1 _geom_bond_atom_site_label_2 _geom_bond_distance _geom_bond_publ_flag N3 C2 1.370(3) yes N3 C7 1.453(3) yes N4 C2 1.282(3) yes N4 C10 1.466(3) yes N5 C1 1.369(3) yes N5 C13 1.454(3) yes N6 C1 1.286(3) yes N6 C16 1.461(3) yes N23 C27 1.458(3) yes N23 C22 1.367(3) yes N24 C22 1.285(3) yes N24 C30 1.473(3) yes N25 C33 1.453(4) yes N25 C21 1.366(4) yes N26 C36 1.460(3) yes N26 C21 1.273(3) yes C1 C2 1.516(4) no CL1 C10 1.520(4) no C7 C9 1.518(3) no C7 C8 1.510(4) no C10 C12 1.515(4) no C13 C14 1.513(4) no C13 C15 1.522(4) no C16 C17 1.515(4) no C16 C18 1.516(4) no C21 C22 1.515(3) no C27 C28 1.512(4) no C27 C29 1.514(4) no C30 C31 1.515(4) no C30 C32 1.506(4) no C33 C34 1.500(4) no C33 C35 1.506(5) no C36 C37 1.505(4) no C36 C38 1.506(4) 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 C2 N3 C7 C9 -157.2(2) no C7 N3 C2 N4 2.3(4) no C7 N3 C2 C1 -177.0(2) no C2 N3 C7 C8 78.5(3) no C2 N4 C10 C12 -114.1(2) no C10 N4 C2 C1 -1.6(4) no C10 N4 C2 N3 179.2(2) no C2 N4 C10 CL1 125.6(2) no C13 N5 C1 C2 176.4(2) no C1 N5 C13 C15 73.0(3) no C1 N5 C13 C14 -162.5(2) no C13 N5 C1 N6 -0.5(4) no C1 N6 C16 C18 -117.4(2) no C16 N6 C1 C2 9.5(3) no C16 N6 C1 N5 -174.0(2) no C1 N6 C16 C17 121.4(2) no C27 N23 C22 C21 -176.7(2) no C27 N23 C22 N24 4.1(4) no C22 N23 C27 C29 -157.6(2) no C22 N23 C27 C28 78.8(3) no C30 N24 C22 N23 -177.2(2) no C30 N24 C22 C21 3.7(4) no C22 N24 C30 C31 126.5(2) no C22 N24 C30 C32 -111.4(2) no C21 N25 C33 C35 73.9(3) no C33 N25 C21 C22 179.6(2) no C21 N25 C33 C34 -162.3(3) no C33 N25 C21 N26 0.9(4) no C21 N26 C36 C37 126.6(3) no C36 N26 C21 N25 -177.8(2) no C36 N26 C21 C22 3.6(4) no C21 N26 C36 C38 -110.9(3) no N5 C1 C2 N3 -89.9(3) no N5 C1 C2 N4 90.9(3) no N6 C1 C2 N3 86.9(3) no N6 C1 C2 N4 -92.3(4) no N26 C21 C22 N23 84.1(3) no N26 C21 C22 N24 -96.8(4) no N25 C21 C22 N24 84.6(3) no N25 C21 C22 N23 -94.6(3) no