MCE - Marching Cube ELD SVN
Crystallographic software for displaying voxel maps - electron density
Brought to you by:
janrohlicek
Menu
▾
▴
[r124]: / my-2_tmp.cif Maximize Restore History
189 lines (179 with data), 6.5 kB
data_I _chemical_formula_sum 'C11 H15 Cl1 N1 O2' _symmetry_cell_setting monoclinic _symmetry_space_group_name_H-M 'P 1 21/n 1' _symmetry_space_group_name_Hall '-P 2yabc' _symmetry_Int_Tables_number 14 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 x,y,z 2 -x+1/2,y+1/2,-z+1/2 3 -x,-y,-z 4 x+1/2,-y+1/2,z+1/2 _cell_length_a 8.25489(8) _cell_length_b 18.8503(2) _cell_length_c 6.70591(7) _cell_angle_alpha 90 _cell_angle_beta 92.5802(8) _cell_angle_gamma 90 _cell_volume 1042.430(19) _cell_formula_units_Z 4 loop_ _atom_type_symbol _atom_type_scat_dispersion_real _atom_type_scat_dispersion_imag _atom_type_scat_source C 0.0181 0.0091 'International Tables Vol C tables 4.2.6.8 and 6.1.1.1' H 0.0000 0.0000 'International Tables Vol C tables 4.2.6.8 and 6.1.1.1' Cl 0.3639 0.7018 'International Tables Vol C tables 4.2.6.8 and 6.1.1.1' N 0.0311 0.0180 'International Tables Vol C tables 4.2.6.8 and 6.1.1.1' O 0.0492 0.0322 'International Tables Vol C tables 4.2.6.8 and 6.1.1.1' loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_adp_type _atom_site_U_iso_or_equiv _atom_site_symmetry_multiplicity _atom_site_occupancy _atom_site_calc_flag _atom_site_refinement_flags _atom_site_disorder_assembly _atom_site_disorder_group Cl1 Cl 0.6345(2) 0.17202(13) 0.2146(4) Uani 0.0298(15) 4 1 d . . . N1 N 0.1114(8) 0.2625(4) 0.1362(10) Uiso 0.018(3) 4 1 d . . . C1 C 0.8139(10) 0.8884(5) -0.0175(13) Uiso 0.017(4) 4 1 d . . . O1 O 0.8915(8) 0.8585(3) 0.1161(8) Uiso 0.050(3) 4 1 d . . . C3 C 0.7157(10) 0.9578(4) 0.0171(12) Uiso 0.053(4) 4 1 d . . . C4 C 0.2712(8) 0.2953(3) 0.2033(12) Uiso 0.043(4) 4 1 d . . . C5 C 0.2405(8) 0.9834(4) 0.1257(11) Uiso 0.049(4) 4 1 d . . . C6 C 0.2372(9) 0.5093(4) 0.1532(12) Uiso 0.047(4) 4 1 d . . . C7 C -0.0137(8) 0.3183(4) 0.1853(11) Uiso 0.053(3) 4 1 d . . . C8 C 0.0768(8) 0.1992(4) 0.2634(10) Uiso 0.020(4) 4 1 d . . . C9 C 0.1935(9) 0.1361(4) 0.2380(11) Uiso 0.023(3) 4 1 d . . . C10 C 0.3528(10) 0.5746(4) 0.1229(11) Uiso 0.033(4) 4 1 d . . . H1c3 H 0.735426 0.973578 0.152143 Uiso 0.0636 4 1 d . . . H2c3 H 0.60182 0.947845 0.001597 Uiso 0.0636 4 1 d . . . H1c4 H 0.288201 0.337842 0.128457 Uiso 0.0522 4 1 d . . . H2c4 H 0.26981 0.306553 0.342846 Uiso 0.0522 4 1 d . . . H3c4 H 0.357254 0.262357 0.181406 Uiso 0.0522 4 1 d . . . H1c5 H 0.129824 0.969461 0.098931 Uiso 0.0583 4 1 d . . . H2c5 H 0.308833 0.943059 0.105924 Uiso 0.0583 4 1 d . . . H1c6 H 0.12666 0.523507 0.126592 Uiso 0.0561 4 1 d . . . H2c6 H 0.265413 0.471629 0.064796 Uiso 0.0561 4 1 d . . . H1c7 H 0.014445 0.362659 0.125904 Uiso 0.0634 4 1 d . . . H2c7 H -0.118713 0.303553 0.133643 Uiso 0.0634 4 1 d . . . H3c7 H -0.015834 0.32379 0.327508 Uiso 0.0634 4 1 d . . . H1c8 H -0.03283 0.183751 0.235987 Uiso 0.024 4 1 d . . . H2c8 H 0.078675 0.213093 0.401186 Uiso 0.024 4 1 d . . . H1c9 H 0.302492 0.150593 0.273646 Uiso 0.0274 4 1 d . . . H1c10 H 0.342664 0.59016 -0.013432 Uiso 0.04 4 1 d . . . H2c10 H 0.463021 0.560796 0.153376 Uiso 0.04 4 1 d . . . loop_ _atom_site_aniso_label _atom_site_aniso_type_symbol _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 Cl1 Cl 0.017(2) 0.052(3) 0.021(2) 0.005(2) 0.0037(13) -0.002(2) loop_ _jana_atom_site_ADP_C_label _jana_atom_site_ADP_C_type_symbol _jana_atom_site_ADP_C_111 _jana_atom_site_ADP_C_112 _jana_atom_site_ADP_C_113 _jana_atom_site_ADP_C_122 _jana_atom_site_ADP_C_123 _jana_atom_site_ADP_C_133 _jana_atom_site_ADP_C_222 _jana_atom_site_ADP_C_223 _jana_atom_site_ADP_C_233 _jana_atom_site_ADP_C_333 ? ? ? ? ? ? ? ? ? ? ? ? loop_ _jana_atom_site_ADP_D_label _jana_atom_site_ADP_D_type_symbol _jana_atom_site_ADP_D_1111 _jana_atom_site_ADP_D_1112 _jana_atom_site_ADP_D_1113 _jana_atom_site_ADP_D_1122 _jana_atom_site_ADP_D_1123 _jana_atom_site_ADP_D_1133 _jana_atom_site_ADP_D_1222 _jana_atom_site_ADP_D_1223 _jana_atom_site_ADP_D_1233 _jana_atom_site_ADP_D_1333 _jana_atom_site_ADP_D_2222 _jana_atom_site_ADP_D_2223 _jana_atom_site_ADP_D_2233 _jana_atom_site_ADP_D_2333 _jana_atom_site_ADP_D_3333 ? ? ? ? ? ? ? ? ? ? ? ? ? ? ? ? ? loop_ _jana_atom_site_ADP_E_label _jana_atom_site_ADP_E_type_symbol _jana_atom_site_ADP_E_11111 _jana_atom_site_ADP_E_11112 _jana_atom_site_ADP_E_11113 _jana_atom_site_ADP_E_11122 _jana_atom_site_ADP_E_11123 _jana_atom_site_ADP_E_11133 _jana_atom_site_ADP_E_11222 _jana_atom_site_ADP_E_11223 _jana_atom_site_ADP_E_11233 _jana_atom_site_ADP_E_11333 _jana_atom_site_ADP_E_12222 _jana_atom_site_ADP_E_12223 _jana_atom_site_ADP_E_12233 _jana_atom_site_ADP_E_12333 _jana_atom_site_ADP_E_13333 _jana_atom_site_ADP_E_22222 _jana_atom_site_ADP_E_22223 _jana_atom_site_ADP_E_22233 _jana_atom_site_ADP_E_22333 _jana_atom_site_ADP_E_23333 _jana_atom_site_ADP_E_33333 ? ? ? ? ? ? ? ? ? ? ? ? ? ? ? ? ? ? ? ? ? ? ? loop_ _jana_atom_site_ADP_F_label _jana_atom_site_ADP_F_type_symbol _jana_atom_site_ADP_F_111111 _jana_atom_site_ADP_F_111112 _jana_atom_site_ADP_F_111113 _jana_atom_site_ADP_F_111122 _jana_atom_site_ADP_F_111123 _jana_atom_site_ADP_F_111133 _jana_atom_site_ADP_F_111222 _jana_atom_site_ADP_F_111223 _jana_atom_site_ADP_F_111233 _jana_atom_site_ADP_F_111333 _jana_atom_site_ADP_F_112222 _jana_atom_site_ADP_F_112223 _jana_atom_site_ADP_F_112233 _jana_atom_site_ADP_F_112333 _jana_atom_site_ADP_F_113333 _jana_atom_site_ADP_F_122222 _jana_atom_site_ADP_F_122223 _jana_atom_site_ADP_F_122233 _jana_atom_site_ADP_F_122333 _jana_atom_site_ADP_F_123333 _jana_atom_site_ADP_F_133333 _jana_atom_site_ADP_F_222222 _jana_atom_site_ADP_F_222223 _jana_atom_site_ADP_F_222233 _jana_atom_site_ADP_F_222333 _jana_atom_site_ADP_F_223333 _jana_atom_site_ADP_F_233333 _jana_atom_site_ADP_F_333333 ? ? ? ? ? ? ? ? ? ? ? ? ? ? ? ? ? ? ? ? ? ? ? ? ? ? ? ? ? ?
