data_edimimCl_100K #============================================================================== # SUBMISSION DETAILS loop_ _publ_author_name 'Garcia-Saiz, A.' 'de Pedro, I.' 'Migowski, P.' 'Vallcorba, O.' 'Junquera, J.' 'Rius, J.' 'Dupont, J.' 'Fernandez Barquin, L.' 'Rodriguez Fernandez, J.' #============================================================================== # CHEMICAL DATA _chemical_name_common ; 1-ethyl-2,3-dimethylimidazolium chloride ; _chemical_formula_sum 'C7 H13 Cl N2' _chemical_formula_moiety 'C7 H13 N2, Cl' _chemical_formula_weight 160.64 #============================================================================== # POWDER SPECIMEN AND CRYSTAL DATA _space_group_crystal_system Monoclinic _space_group_name_H-M_alt 'P 21/a' _space_group_name_Hall '-P 2yab' _symmetry_int_tables_number 14 loop_ _symmetry_equiv_pos_as_xyz +X,+Y,+Z -X,-Y,-Z -X+1/2,+Y+1/2,-Z +X+1/2,-Y+1/2,+Z _cell_length_a 7.99132(6) _cell_length_b 16.45676(13) _cell_length_c 6.68451(6) _cell_angle_alpha 90.0000 _cell_angle_beta 104.0416(5) _cell_angle_gamma 90.0000 _cell_volume 852.821(12) _cell_formula_units_Z 4 _cell_measurement_temperature 100 _exptl_crystal_density_diffrn 1.251 _exptl_crystal_F_000 344 _exptl_absorpt_coefficient_mu 0.291 _exptl_absorpt_correction_type none _pd_spec_mounting 'glass capillary' _pd_spec_mount_mode transmission #============================================================================== # EXPERIMENTAL DATA _diffrn_ambient_temperature 100 _diffrn_radiation_type 'Synchrotron' _diffrn_radiation_wavelength 0.82621 _diffrn_radiation_monochromator 'Si (111)' _diffrn_detector 'MYTHEN-II' _pd_instr_location ; 'BL04-MSPD, ALBA Synchrotron Light Source (SPAIN)' ; # Measured (not processed) powder pattern details. Angles are in degrees. _pd_meas_number_of_points 10346 _pd_meas_2theta_range_min 2.026 _pd_meas_2theta_range_max 64.096 _pd_meas_2theta_range_inc 0.006 _computing_data_reduction 'DAJUST (Vallcorba et al., 2012)' _computing_structure_solution 'TALP (Vallcorba et al., 2012)' _computing_structure_refinement 'RIBOLS (Rius, 2012)' _computing_publication_material 'PLATON (Spek, 2003)' #============================================================================== # REFINEMENT DATA _pd_proc_ls_profile_function 'Pseudo-Voigt' _pd_proc_ls_background_function 'linear extrapolation of automatically determined points' _pd_proc_ls_prof_wR_factor 0.081 _refine_ls_R_I_factor 0.057 _refine_ls_matrix_type full _refine_ls_weighting_scheme calc _refine_ls_weighting_details '1/Yobs' _refine_ls_hydrogen_treatment refxyz _refine_ls_number_parameters 81 _refine_ls_number_restraints 68 _refine_ls_number_reflns 1575 _refine_ls_goodness_of_fit_all 8.499 _refine_ls_shift/su_max 0.085 _refine_ls_shift/su_mean 0.027 _refine_diff_density_max 0.454 _refine_diff_density_min -0.935 _pd_proc_number_of_points 9334 _pd_proc_2theta_range_min 4.000 _pd_proc_2theta_range_max 59.998 _pd_proc_2theta_range_inc 0.006 #============================================================================== # ATOMIC COORDINATES AND DISPLACEMENT PARAMETERS loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy _atom_site_U_iso_or_equiv Cla CL 0.2191(2) 0.6318(1) 0.3712(4) 1.0000 0.0228(16) N1b N 0.9339(8) 1.1437(4) -0.0059(4) 1.0000 0.0234(9) N3b N 0.7581(7) 1.0403(3) -0.0770(4) 1.0000 0.0234(9) C1''b C 0.6249(9) 0.9810(4) -0.1855(4) 1.0000 0.0234(9) C2b C 0.8089(9) 1.1069(4) -0.1557(4) 1.0000 0.0234(9) C1'''b C 0.7504(9) 1.1384(4) -0.3758(4) 1.0000 0.0234(9) C2'b C 1.0680(8) 1.2680(4) 0.1696(4) 1.0000 0.0234(9) C4b C 0.8469(9) 1.0319(4) 0.1418(4) 1.0000 0.0234(9) C5b C 0.9586(9) 1.0967(4) 0.1766(4) 1.0000 0.0234(9) C1'b C 1.0264(9) 1.2208(5) -0.0359(4) 1.0000 0.0234(9) H1A''b H 0.491(4) 1.006(3) -0.256(1) 1.0000 0.0253(7) H1B''b H 0.599(7) 0.938(3) -0.080(1) 1.0000 0.0253(7) H1C''b H 0.647(6) 0.952(3) -0.323(1) 1.0000 0.0253(7) H1A''' H 0.824(5) 1.189(2) -0.426(1) 1.0000 0.0253(7) H1B''' H 0.621(3) 1.157(3) -0.393(1) 1.0000 0.0253(7) H1C''' H 0.766(6) 1.088(2) -0.480(1) 1.0000 0.0253(7) H2A'b H 1.132(6) 1.323(2) 0.145(1) 1.0000 0.0253(7) H2B'b H 1.164(5) 1.238(3) 0.295(1) 1.0000 0.0253(7) H2C'b H 0.963(4) 1.285(3) 0.238(1) 1.0000 0.0253(7) H4b H 0.822(5) 0.987(2) 0.254(1) 1.0000 0.0253(7) H5b H 1.035(3) 1.121(3) 0.314(1) 1.0000 0.0253(7) H1A'b H 0.981(6) 1.243(3) -0.201(1) 1.0000 0.0253(7) H1B'b H 1.150(3) 1.196(3) -0.039(1) 1.0000 0.0253(7) #=============================================================================== # MOLECULAR GEOMETRY _geom_special_details ; Bond distances, angles etc. have been calculated using the rounded fractional coordinates. All su's are estimated from the variances of the (full) variance-covariance matrix. The cell esds are taken into account in the estimation of distances, angles and torsion angles ; 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 N1B C2B 1.372(7) . . no N1B C1'B 1.506(10) . . no N1B C5B 1.417(6) . . no N3B C1''B 1.496(8) . . no N3B C2B 1.322(8) . . no N3B C4B 1.469(4) . . no C1'''B C2B 1.523(5) . . no C2'B C1'B 1.543(6) . . no C4B C5B 1.374(10) . . no C1''B H1A''B 1.14(3) . . no C1''B H1B''B 1.05(4) . . no C1''B H1C''B 1.09(3) . . no C1'''B H1A''' 1.12(4) . . no C1'''B H1B''' 1.06(3) . . no C1'''B H1C''' 1.11(3) . . no C2'B H2A'B 1.07(4) . . no C2'B H2B'B 1.11(3) . . no C2'B H2C'B 1.09(3) . . no C1'B H1A'B 1.135(19) . . no C1'B H1B'B 1.07(3) . . no C4B H4B 1.11(3) . . no C5B H5B 1.05(2) . . no loop_ _geom_angle_atom_site_label_1 _geom_angle_atom_site_label_2 _geom_angle_atom_site_label_3 _geom_angle _geom_angle_site_symmetry_1 _geom_angle_site_symmetry_2 _geom_angle_site_symmetry_3 _geom_angle_publ_flag C2B N1B C1'B 124.7(4) . . . no C2B N1B C5B 108.2(5) . . . no C1'B N1B C5B 127.2(4) . . . no C1''B N3B C2B 126.8(3) . . . no C1''B N3B C4B 122.4(4) . . . no C2B N3B C4B 110.7(4) . . . no N1B C2B N3B 108.4(4) . . . no N1B C2B C1'''B 123.6(6) . . . no N3B C2B C1'''B 128.0(5) . . . no N1B C1'B C2'B 108.2(4) . . . no N3B C4B C5B 103.5(4) . . . no N1B C5B C4B 109.2(4) . . . no N3B C1''B H1A''B 117(2) . . . no N3B C1''B H1B''B 110(2) . . . no N3B C1''B H1C''B 117(3) . . . no H1A''B C1''B H1B''B 102(3) . . . no H1A''B C1''B H1C''B 98(2) . . . no H1B''B C1''B H1C''B 112(3) . . . no C2B C1'''B H1A''' 118.9(10) . . . no C2B C1'''B H1B''' 105.5(9) . . . no C2B C1'''B H1C''' 107.3(12) . . . no H1A''' C1'''B H1B''' 109(3) . . . no H1A''' C1'''B H1C''' 103(2) . . . no H1B''' C1'''B H1C''' 114(3) . . . no C1'B C2'B H2A'B 107.2(8) . . . no C1'B C2'B H2B'B 114(2) . . . no C1'B C2'B H2C'B 118.9(15) . . . no H2A'B C2'B H2B'B 103(3) . . . no H2A'B C2'B H2C'B 107(3) . . . no H2B'B C2'B H2C'B 105(2) . . . no N1B C1'B H1A'B 110(2) . . . no N1B C1'B H1B'B 100(3) . . . no C2'B C1'B H1A'B 131(2) . . . no C2'B C1'B H1B'B 102.0(13) . . . no H1A'B C1'B H1B'B 101(3) . . . no N3B C4B H4B 128.0(15) . . . no C5B C4B H4B 128.4(14) . . . no N1B C5B H5B 118(2) . . . no C4B C5B H5B 131(2) . . . 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_site_symmetry_1 _geom_torsion_site_symmetry_2 _geom_torsion_site_symmetry_3 _geom_torsion_site_symmetry_4 _geom_torsion_publ_flag C1'B N1B C2B N3B 179.1(6) . . . . no C1'B N1B C2B C1'''B 1.8(11) . . . . no C5B N1B C2B N3B -0.9(8) . . . . no C5B N1B C2B C1'''B -178.2(6) . . . . no C2B N1B C1'B C2'B 147.1(6) . . . . no C5B N1B C1'B C2'B -33.0(9) . . . . no C2B N1B C5B C4B -1.3(8) . . . . no C1'B N1B C5B C4B 178.8(6) . . . . no C1''B N3B C2B N1B -179.5(6) . . . . no C1''B N3B C2B C1'''B -2.3(11) . . . . no C4B N3B C2B N1B 2.5(7) . . . . no C4B N3B C2B C1'''B 179.7(6) . . . . no C1''B N3B C4B C5B 178.7(6) . . . . no C2B N3B C4B C5B -3.2(7) . . . . no N3B C4B C5B N1B 2.6(7) . . . . no