#------------------------------------------------------------------------------ #$Date: 2010-01-30 13:59:17 +0000 (Sat, 30 Jan 2010) $ #$Revision: 966 $ #$URL: svn://www.crystallography.net/cod/cif/4/4060521.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_4060521 _journal_name_full 'Organometallics' _journal_year 2005 _chemical_formula_moiety 'C10 H21 N3, 2(Br)' _chemical_formula_sum 'C10 H21 Br2 N3' _chemical_formula_weight 343.12 _chemical_absolute_configuration ad _symmetry_cell_setting Monoclinic _space_group_IT_number 4 _symmetry_space_group_name_Hall 'P 2yb' _symmetry_space_group_name_H-M 'P 1 21 1' _[local]_cod_cif_authors_sg_H-M 'P 21' loop_ _symmetry_equiv_pos_as_xyz 'x, y, z' '-x, y+1/2, -z' _cell_length_a 5.9163(4) _cell_length_b 11.0261(8) _cell_length_c 11.0801(8) _cell_angle_alpha 90.00 _cell_angle_beta 94.608(2) _cell_angle_gamma 90.00 _cell_volume 720.46(9) _cell_formula_units_Z 2 _cell_measurement_temperature 150(2) _exptl_crystal_density_diffrn 1.582 _diffrn_ambient_temperature 150(2) 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 _atom_site_calc_flag _atom_site_refinement_flags N1 N Uani 0.9715(3) 0.61566(18) 0.26913(18) 1.000 0.0123(6) . . N2 N Uani 1.0089(4) 0.53988(19) -0.0031(2) 1.000 0.0158(5) . . N3 N Uani 0.7859(3) 0.57408(18) -0.16310(17) 1.000 0.0180(6) . . C1 C Uani 0.8121(4) 0.5096(2) -0.0618(2) 1.000 0.0181(7) . . C2 C Uani 1.1106(4) 0.6275(2) -0.0694(2) 1.000 0.0213(8) . . C3 C Uani 0.9708(4) 0.6489(2) -0.1690(2) 1.000 0.0225(8) . . C4 C Uani 0.5889(4) 0.5690(3) -0.2526(2) 1.000 0.0271(8) . . C5 C Uani 1.1061(4) 0.4820(3) 0.1083(2) 1.000 0.0234(8) . . C6 C Uani 1.1714(4) 0.5698(3) 0.2090(2) 1.000 0.0207(8) . . C7 C Uani 1.0251(4) 0.6887(2) 0.38523(19) 1.000 0.0145(7) . . C8 C Uani 0.7964(4) 0.7216(2) 0.4318(2) 1.000 0.0241(8) . . C9 C Uani 1.1601(4) 0.6079(2) 0.4776(2) 1.000 0.0224(8) . . C10 C Uani 1.1549(4) 0.8015(2) 0.3546(2) 1.000 0.0219(8) . . Br1 Br Uani 0.66099(4) 0.37932(2) 0.30984(2) 1.000 0.0230(1) . . Br2 Br Uani 0.62468(3) 0.77901(2) 0.08985(2) 1.000 0.0182(1) . . H1A H Uiso 0.70780 0.45160 -0.03560 1.000 0.0220 calc R H1N H Uiso 0.882(4) 0.555(3) 0.284(2) 1.000 0.0150 . . H2A H Uiso 1.25240 0.66560 -0.04870 1.000 0.0260 calc R H2N H Uiso 0.881(4) 0.661(2) 0.213(2) 1.000 0.0150 . . H3A H Uiso 0.99530 0.70500 -0.23170 1.000 0.0270 calc R H4A H Uiso 0.48460 0.50560 -0.22950 1.000 0.0410 calc R H4B H Uiso 0.63990 0.55040 -0.33250 1.000 0.0410 calc R H4C H Uiso 0.51100 0.64750 -0.25540 1.000 0.0410 calc R H5A H Uiso 1.24220 0.43550 0.08980 1.000 0.0280 calc R H5B H Uiso 0.99440 0.42370 0.13650 1.000 0.0280 calc R H6A H Uiso 1.27690 0.52920 0.27010 1.000 0.0250 calc R H6B H Uiso 1.25230 0.63940 0.17590 1.000 0.0250 calc R H8A H Uiso 0.82150 0.76400 0.50940 1.000 0.0360 calc R H8B H Uiso 0.70910 0.64740 0.44280 1.000 0.0360 calc R H8C H Uiso 0.71210 0.77440 0.37300 1.000 0.0360 calc R H9A H Uiso 1.18270 0.65070 0.55520 1.000 0.0340 calc R H9B H Uiso 1.30790 0.58880 0.44810 1.000 0.0340 calc R H9C H Uiso 1.07630 0.53260 0.48850 1.000 0.0340 calc R H10A H Uiso 1.18730 0.85020 0.42800 1.000 0.0330 calc R H10B H Uiso 1.06370 0.84930 0.29410 1.000 0.0330 calc R H10C H Uiso 1.29770 0.77810 0.32200 1.000 0.0330 calc R 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 N1 0.0121(10) 0.0103(10) 0.0143(10) 0.0007(8) 0.0000(7) 0.0001(8) N2 0.0200(9) 0.0123(10) 0.0159(9) -0.0036(7) 0.0057(7) 0.0000(8) N3 0.0236(11) 0.0116(10) 0.0192(11) -0.0032(9) 0.0036(8) -0.0005(9) C1 0.0221(13) 0.0111(12) 0.0221(13) -0.0032(10) 0.0080(10) -0.0006(10) C2 0.0252(13) 0.0183(13) 0.0213(13) -0.0047(10) 0.0084(10) -0.0056(10) C3 0.0334(14) 0.0142(13) 0.0212(13) -0.0017(10) 0.0108(11) -0.0049(11) C4 0.0246(13) 0.0250(15) 0.0302(15) -0.0010(12) -0.0062(11) 0.0054(12) C5 0.0293(14) 0.0210(14) 0.0201(13) -0.0017(11) 0.0040(10) 0.0106(11) C6 0.0171(12) 0.0260(14) 0.0188(13) -0.0013(11) 0.0011(10) 0.0051(11) C7 0.0164(11) 0.0116(12) 0.0151(11) -0.0028(9) -0.0006(9) -0.0007(10) C8 0.0240(13) 0.0280(14) 0.0214(14) -0.0051(11) 0.0087(11) 0.0006(11) C9 0.0272(14) 0.0234(15) 0.0156(13) 0.0013(10) -0.0041(10) 0.0002(11) C10 0.0265(13) 0.0148(15) 0.0244(13) -0.0012(11) 0.0013(10) -0.0047(10) Br1 0.0210(1) 0.0131(1) 0.0344(2) 0.0047(1) -0.0013(1) -0.0013(1) Br2 0.0164(1) 0.0170(1) 0.0212(1) 0.0061(1) 0.0018(1) 0.0034(1) loop_ _geom_bond_atom_site_label_1 _geom_bond_atom_site_label_2 _geom_bond_distance _geom_bond_site_symmetry_1 _geom_bond_site_symmetry_2 _geom_bond_publ_flag N1 C6 1.492(3) . . yes N1 C7 1.529(3) . . yes N2 C1 1.330(3) . . yes N2 C2 1.381(3) . . yes N2 C5 1.465(3) . . yes N3 C1 1.327(3) . . yes N3 C3 1.376(3) . . yes N3 C4 1.469(3) . . yes N1 H2N 0.93(2) . . no N1 H1N 0.88(3) . . no C2 C3 1.346(3) . . no C5 C6 1.504(4) . . no C7 C10 1.515(3) . . no C7 C8 1.530(3) . . no C7 C9 1.532(3) . . no C1 H1A 0.9500 . . no C2 H2A 0.9500 . . no C3 H3A 0.9500 . . no C4 H4A 0.9800 . . no C4 H4B 0.9800 . . no C4 H4C 0.9800 . . no C5 H5A 0.9900 . . no C5 H5B 0.9900 . . no C6 H6A 0.9900 . . no C6 H6B 0.9900 . . no C8 H8A 0.9800 . . no C8 H8B 0.9800 . . no C8 H8C 0.9800 . . no C9 H9A 0.9800 . . no C9 H9B 0.9800 . . no C9 H9C 0.9800 . . no C10 H10A 0.9800 . . no C10 H10B 0.9800 . . no C10 H10C 0.9800 . . no _cod_database_code 4060521