data_9010sadabs _publ_requested_journal 'test 9010' _publ_section_title ; ? Title ; loop_ _publ_author_name _publ_author_address 'Garazi Talavera' ; Max-Planck-Institut f\"ur Kohlenforschung Kaiser-Wilhelm-Platz 1 45470 M\"ulheim an der Ruhr Germany ; 'Manuel Alcarazo' ; Max-Planck-Institut f\"ur Kohlenforschung Kaiser-Wilhelm-Platz 1 45470 M\"ulheim an der Ruhr Germany ; 'J\"org Rust' ; Max-Planck-Institut f\"ur Kohlenforschung Kaiser-Wilhelm-Platz 1 45470 M\"ulheim an der Ruhr Germany ; 'Christian W. Lehmann' ; Max-Planck-Institut f\"ur Kohlenforschung Kaiser-Wilhelm-Platz 1 45470 M\"ulheim an der Ruhr Germany ; _audit_block_code TAH-TA-335-01 _audit_creation_date 2014-10-06 _audit_creation_method ; Olex2 1.2 (compiled 2014.09.19 svn.r3010 for OlexSys, GUI svn.r4874) ; _publ_contact_author_address ? _publ_contact_author_email ? _publ_contact_author_phone ? _publ_section_references ; Bourhis, L.J., Dolomanov, O.V., Gildea, R.J., Howard, J.A.K., Puschmann, H. (2013). in preparation. Dolomanov, O.V., Bourhis, L.J., Gildea, R.J, Howard, J.A.K. & Puschmann, H. (2009), J. Appl. Cryst. 42, 339-341. Sheldrick, G.M. (2008). Acta Cryst. A64, 112-122. ; _chemical_name_common ? _chemical_name_systematic ; Title ; _chemical_formula_moiety 'C12 H20 N3 S, Br' _chemical_formula_sum 'C12 H20 Br N3 S' _chemical_formula_weight 318.28 _chemical_compound_source dichloromethane _chemical_melting_point ? 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' H H 0.0000 0.0000 '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' S S 0.1246 0.1234 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' Br Br -0.2901 2.4595 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' _shelx_space_group_comment ; The symmetry employed for this shelxl refinement is uniquely defined by the following loop, which should always be used as a source of symmetry information in preference to the above space-group names. They are only intended as comments. ; _space_group_crystal_system orthorhombic _space_group_IT_number 62 _space_group_name_H-M_alt 'Pnma' _space_group_name_Hall '-P 2ac 2n' _symmetry_cell_setting ORTHORHOMBIC _symmetry_space_group_name_H-M 'Pnma' _symmetry_space_group_name_Hall '-p 2ac 2n' _symmetry_Int_Tables_number 62 loop_ _space_group_symop_operation_xyz 'x, y, z' '-x+1/2, -y, z+1/2' 'x+1/2, -y+1/2, -z+1/2' '-x, y+1/2, -z' '-x, -y, -z' 'x-1/2, y, -z-1/2' '-x-1/2, y-1/2, z-1/2' 'x, -y-1/2, z' _cell_length_a 12.3841(9) _cell_length_b 10.5701(12) _cell_length_c 11.6763(13) _cell_angle_alpha 90 _cell_angle_beta 90 _cell_angle_gamma 90 _cell_volume 1528.4(3) _cell_formula_units_Z 4 _refine_ls_R_factor_all 0.0389 _refine_ls_R_factor_gt 0.0311 _refine_ls_wR_factor_gt 0.0754 _refine_ls_wR_factor_ref 0.0794 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_U_iso_or_equiv _atom_site_adp_type _atom_site_occupancy _atom_site_site_symmetry_order _atom_site_calc_flag _atom_site_refinement_flags_posn _atom_site_refinement_flags_adp _atom_site_refinement_flags_occupancy _atom_site_disorder_assembly _atom_site_disorder_group Br1 Br 0.89491(2) 0.2500 0.55573(2) 0.03672(8) Uani 1 2 d S T P . . S1 S 0.63993(4) 0.2500 0.99274(4) 0.02593(10) Uani 1 2 d S T P . . N1 N 0.62760(8) 0.35378(10) 0.77710(8) 0.01753(17) Uani 1 1 d . . . . . N2 N 0.87149(15) 0.2500 1.01363(18) 0.0334(4) Uani 1 2 d S T P . . C1 C 0.63197(13) 0.2500 0.84360(14) 0.0181(3) Uani 1 2 d S T P . . C2 C 0.61965(9) 0.31501(11) 0.66413(10) 0.0179(2) Uani 1 1 d . . . . . C3 C 0.62052(11) 0.39941(13) 0.56226(11) 0.0258(2) Uani 1 1 d . . . . . H3A H 0.6953 0.4199 0.5419 0.039 Uiso 1 1 calc GR . . . . H3B H 0.5812 0.4775 0.5799 0.039 Uiso 1 1 calc GR . . . . H3C H 0.5856 0.3564 0.4978 0.039 Uiso 1 1 calc GR . . . . C4 C 0.62780(10) 0.48566(12) 0.82194(11) 0.0234(2) Uani 1 1 d . . . . . H4 H 0.6303 0.4792 0.9073 0.028 Uiso 1 1 calc R . . . . C5 C 0.72982(12) 0.55426(14) 0.78546(13) 0.0318(3) Uani 1 1 d . . . . . H5A H 0.7930 0.5031 0.8057 0.048 Uiso 1 1 calc GR . . . . H5B H 0.7339 0.6361 0.8247 0.048 Uiso 1 1 calc GR . . . . H5C H 0.7284 0.5679 0.7025 0.048 Uiso 1 1 calc GR . . . . C6 C 0.52298(13) 0.55360(17) 0.79200(17) 0.0440(4) Uani 1 1 d . . . . . H6A H 0.5213 0.5714 0.7096 0.066 Uiso 1 1 calc GR . . . . H6B H 0.5188 0.6333 0.8347 0.066 Uiso 1 1 calc GR . . . . H6C H 0.4614 0.4998 0.8124 0.066 Uiso 1 1 calc GR . . . . C7 C 0.77981(16) 0.2500 0.99983(15) 0.0241(3) Uani 1 2 d S T P . . 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 Br1 0.01875(10) 0.06206(17) 0.02936(11) 0.000 -0.00407(7) 0.000 S1 0.02035(19) 0.0424(3) 0.01498(18) 0.000 0.00170(14) 0.000 N1 0.0159(4) 0.0188(4) 0.0179(4) -0.0019(3) 0.0005(3) 0.0012(3) N2 0.0274(8) 0.0365(9) 0.0364(9) 0.000 -0.0044(7) 0.000 C1 0.0163(6) 0.0223(7) 0.0157(6) 0.000 0.0006(5) 0.000 C2 0.0171(4) 0.0200(5) 0.0165(5) 0.0002(4) -0.0005(3) 0.0005(4) C3 0.0303(6) 0.0258(6) 0.0214(5) 0.0062(5) -0.0017(4) 0.0028(5) C4 0.0235(5) 0.0201(5) 0.0267(6) -0.0070(4) -0.0012(4) 0.0025(4) C5 0.0358(7) 0.0254(6) 0.0342(7) -0.0029(5) -0.0028(6) -0.0086(5) C6 0.0347(7) 0.0353(8) 0.0620(11) -0.0206(8) -0.0119(7) 0.0177(6) C7 0.0266(8) 0.0258(8) 0.0199(7) 0.000 -0.0025(6) 0.000 _geom_special_details ; All esds (except the esd in the dihedral angle between two l.s. planes) are estimated using the full covariance matrix. The cell esds are taken into account individually in the estimation of esds in distances, angles and torsion angles; correlations between esds in cell parameters are only used when they are defined by crystal symmetry. An approximate (isotropic) treatment of cell esds is used for estimating esds involving l.s. planes. ;