data_ziprasidone_DFT _audit_update_record ; 2014-12-23 # Formatted by publCIF ; _publcif_datablock.id '{ec393105-3923-4ea3-b2c7-b053869317e9}' # publcif _publ_body_element loop start loop_ _publ_body_element _publ_body_title _publ_body_contents section ; Introduction ; ; ; section ; Experimental ; ; ; subsection ; Synthesis and crystallization ; ; ; subsection ; Refinement ; ; Crystal data, data collection and structure refinement details are summarized in Table 1. ; section ; Results and discussion ; ; ; # publcif _publ_body_element loop end _audit_creation_date 2014-12-22 _audit_creation_method 'Materials Studio' _symmetry_space_group_name_H-M 'P-1' _symmetry_Int_Tables_number 2 _symmetry_cell_setting triclinic loop_ _symmetry_equiv_pos_as_xyz x,y,z -x,-y,-z _cell_length_a 7.2501 _cell_length_b 10.9867 _cell_length_c 14.0719 _cell_angle_alpha 83.4310 _cell_angle_beta 80.5931 _cell_angle_gamma 87.1437 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 S1 S 0.25716 -0.25937 0.41850 0.03900 Uiso 1.00 N2 N 0.30168 -0.15848 0.49630 0.03900 Uiso 1.00 C3 C 0.15658 -0.14627 0.56375 0.03900 Uiso 1.00 C4 C -0.00547 -0.21754 0.56025 0.03900 Uiso 1.00 C5 C -0.18487 -0.21801 0.61648 0.03900 Uiso 1.00 C6 C -0.31708 -0.29417 0.59601 0.03900 Uiso 1.00 C7 C -0.27418 -0.36983 0.52058 0.03900 Uiso 1.00 C8 C -0.09994 -0.36801 0.46235 0.03900 Uiso 1.00 C9 C 0.03233 -0.29013 0.48253 0.03900 Uiso 1.00 H10 H -0.22309 -0.15822 0.67341 0.03900 Uiso 1.00 H11 H -0.45685 -0.29445 0.63738 0.03900 Uiso 1.00 H12 H -0.37955 -0.42918 0.50638 0.03900 Uiso 1.00 H13 H -0.06648 -0.42212 0.40180 0.03900 Uiso 1.00 N14 N 0.15970 -0.06405 0.63254 0.03900 Uiso 1.00 C15 C 0.13400 -0.11747 0.73409 0.03900 Uiso 1.00 N17 N 0.24888 0.07287 0.78202 0.03900 Uiso 1.00 C18 C 0.27858 0.12176 0.67653 0.03900 Uiso 1.00 C19 C 0.31652 0.01887 0.61188 0.03900 Uiso 1.00 C16 C 0.09436 -0.01762 0.80176 0.03900 Uiso 1.00 H20 H 0.01673 -0.17840 0.74946 0.03900 Uiso 1.00 H21 H 0.26017 -0.17170 0.74930 0.03900 Uiso 1.00 H22 H -0.03547 0.03322 0.79167 0.03900 Uiso 1.00 H23 H 0.08690 -0.05608 0.87720 0.03900 Uiso 1.00 H24 H 0.15119 0.17399 0.66432 0.03900 Uiso 1.00 H25 H 0.39526 0.18331 0.66299 0.03900 Uiso 1.00 H26 H 0.45032 -0.02941 0.62042 0.03900 Uiso 1.00 H27 H 0.32986 0.05974 0.53698 0.03900 Uiso 1.00 C28 C 0.20511 0.17434 0.84669 0.03900 Uiso 1.00 C29 C 0.37745 0.24698 0.85199 0.03900 Uiso 1.00 H30 H 0.09689 0.23232 0.81713 0.03900 Uiso 1.00 H31 H 0.14672 0.13114 0.91831 0.03900 Uiso 1.00 H32 H 0.47555 0.18863 0.88946 0.03900 Uiso 1.00 H33 H 0.45178 0.27538 0.77964 0.03900 Uiso 1.00 C34 C 0.32297 0.35829 0.90566 0.03900 Uiso 1.00 C35 C 0.30992 0.47705 0.85953 0.03900 Uiso 1.00 C36 C 0.27097 0.58155 0.90811 0.03900 Uiso 1.00 C37 C 0.23787 0.56296 1.00858 0.03900 Uiso 1.00 C38 C 0.24012 0.44484 1.05871 0.03900 Uiso 1.00 C39 C 0.28440 0.34427 1.00781 0.03900 Uiso 1.00 N40 N 0.19682 0.65001 1.07441 0.03900 Uiso 1.00 C41 C 0.16931 0.59589 1.16854 0.03900 Uiso 1.00 C42 C 0.19233 0.45702 1.16538 0.03900 Uiso 1.00 O43 O 0.12935 0.65134 1.24042 0.03900 Uiso 1.00 H44 H 0.27089 0.67227 0.86894 0.03900 Uiso 1.00 H45 H 0.29226 0.25328 1.04647 0.03900 Uiso 1.00 H46 H 0.29849 0.41932 1.20846 0.03900 Uiso 1.00 H47 H 0.06016 0.41517 1.19893 0.03900 Uiso 1.00 H48 H 0.20249 0.74329 1.05610 0.03900 Uiso 1.00 Cl49 Cl 0.34240 0.50177 0.72784 0.03900 Uiso 1.00 Cl50 Cl 0.60784 0.92977 0.84646 0.03900 Uiso 1.00 O51 O 0.24600 0.90237 1.00999 0.03900 Uiso 1.00 H52 H 0.37125 0.02669 0.79821 0.03900 Uiso 1.00 H53 H 0.36877 0.90049 0.96874 0.03900 Uiso 1.00 H54 H 0.26387 0.95368 1.06007 0.03900 Uiso 1.00 loop_ _geom_bond_atom_site_label_1 _geom_bond_atom_site_label_2 _geom_bond_distance _geom_bond_site_symmetry_2 _ccdc_geom_bond_type S1 N2 1.721 . S S1 C9 1.757 . S N2 C3 1.309 . D C3 C4 1.454 . S C3 N14 1.401 . S C4 C5 1.408 . A C4 C9 1.410 . S C5 C6 1.388 . A C5 H10 1.086 . S C6 C7 1.408 . A C6 H11 1.083 . S C7 C8 1.389 . A C7 H12 1.085 . S C8 C9 1.400 . A C8 H13 1.083 . S N14 C15 1.467 . S N14 C19 1.463 . S C15 C16 1.520 . S C15 H20 1.087 . S C15 H21 1.104 . S N17 C18 1.504 . S N17 C16 1.506 . S N17 C28 1.508 . S N17 H52 1.045 . S C18 C19 1.518 . S C18 H24 1.090 . S C18 H25 1.088 . S C19 H26 1.100 . S C19 H27 1.088 . S C16 H22 1.091 . S C16 H23 1.091 . S C28 C29 1.532 . S C28 H30 1.091 . S C28 H31 1.091 . S C29 H32 1.093 . S C29 H33 1.090 . S C29 C34 1.512 . S C34 C35 1.395 . A C34 C39 1.411 . A C35 C36 1.396 . A C35 Cl49 1.820 . S C36 C37 1.388 . A C36 H44 1.082 . S C37 C38 1.405 . A C37 N40 1.395 . S C38 C39 1.381 . A C38 C42 1.504 . S C39 H45 1.086 . S N40 C41 1.376 . S N40 H48 1.029 . S C41 C42 1.531 . S C41 O43 1.227 . D C42 H46 1.093 . S C42 H47 1.095 . S O51 H53 0.981 . S O51 H54 0.979 . S _publcif_info_exptl_table_max_cols 4 _publcif_info_exptl_table_use_headnotes n loop_ _publcif_info_tables.block_id _publcif_info_tables.reference_item "{ec393105-3923-4ea3-b2c7-b053869317e9}" "_publcif_info_datablock.publ_exptl" loop_ _publcif_info_cif.paper_type CB loop_ _publcif_info_datablock.id _publcif_info_datablock.publ_exptl _publcif_info_datablock.publ_geom _publcif_info_datablock.structure '{ec393105-3923-4ea3-b2c7-b053869317e9}' y y y loop_ _publcif_info_exptl_table_extra_item ? loop_ _publcif_info_exptl_table_header_item ?