#------------------------------------------------------------------------------ #$Date: 2017-10-13 00:32:00 +0100 (Fri, 13 Oct 2017) $ #$Revision: 201954 $ #$URL: svn://www.crystallography.net/cod/cif/1/50/16/1501655.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_1501655 loop_ _publ_author_name 'Harper, Naomi D.' 'Nizio, Katie D.' 'Hendsbee, Arthur D.' 'Masuda, Jason D.' 'Robertson, Katherine N.' 'Murphy, Luke J.' 'Johnson, Michel B.' 'Pye, Cory C.' 'Clyburne, Jason A. C.' _publ_section_title ; Survey of Carbon Dioxide Capture in Phosphonium-Based Ionic Liquids and End-Capped Polyethylene Glycol Using DETA (DETA = Diethylenetriamine) as a Model Absorbent§ ; _journal_issue 5 _journal_name_full 'Industrial & Engineering Chemistry Research' _journal_page_first 2822 _journal_paper_doi 10.1021/ie101734h _journal_volume 50 _journal_year 2011 _chemical_formula_moiety 'C5 H13 N3 O2' _chemical_formula_sum 'C5 H13 N3 O2' _chemical_formula_weight 147.18 _space_group_IT_number 14 _symmetry_cell_setting monoclinic _symmetry_space_group_name_Hall '-P 2ybc' _symmetry_space_group_name_H-M 'P 1 21/c 1' _atom_sites_solution_hydrogens geom _atom_sites_solution_primary direct _atom_sites_solution_secondary difmap _cell_angle_alpha 90.00 _cell_angle_beta 106.4030(10) _cell_angle_gamma 90.00 _cell_formula_units_Z 4 _cell_length_a 8.8542(8) _cell_length_b 8.1328(7) _cell_length_c 10.5772(9) _cell_measurement_reflns_used 1932 _cell_measurement_temperature 296(2) _cell_measurement_theta_max 28.21 _cell_measurement_theta_min 2.40 _cell_volume 730.66(11) _computing_cell_refinement 'Bruker SAINT' _computing_data_collection 'Bruker APEX2' _computing_data_reduction 'Bruker SAINT' _computing_molecular_graphics 'Bruker SHELXTL' _computing_publication_material 'Bruker SHELXTL' _computing_structure_refinement 'SHELXL-97 (Sheldrick, 1997)' _computing_structure_solution 'SHELXS-97 (Sheldrick, 1990)' _diffrn_ambient_temperature 296(2) _diffrn_measured_fraction_theta_full 0.997 _diffrn_measured_fraction_theta_max 0.997 _diffrn_measurement_device_type 'Bruker APEX-II CCD' _diffrn_measurement_method '\f and \w scans' _diffrn_radiation_monochromator graphite _diffrn_radiation_source 'fine-focus sealed tube' _diffrn_radiation_type MoK\a _diffrn_radiation_wavelength 0.71073 _diffrn_reflns_av_R_equivalents 0.0301 _diffrn_reflns_av_sigmaI/netI 0.0267 _diffrn_reflns_limit_h_max 10 _diffrn_reflns_limit_h_min -10 _diffrn_reflns_limit_k_max 9 _diffrn_reflns_limit_k_min -10 _diffrn_reflns_limit_l_max 13 _diffrn_reflns_limit_l_min -12 _diffrn_reflns_number 6859 _diffrn_reflns_theta_full 26.00 _diffrn_reflns_theta_max 26.00 _diffrn_reflns_theta_min 2.40 _diffrn_standards_number 0 _exptl_absorpt_coefficient_mu 0.104 _exptl_absorpt_correction_T_max 0.7457 _exptl_absorpt_correction_T_min 0.6665 _exptl_absorpt_correction_type multi-scan _exptl_absorpt_process_details SADABS _exptl_crystal_colour 'clear yellow' _exptl_crystal_density_diffrn 1.338 _exptl_crystal_density_method 'not measured' _exptl_crystal_description Platelette _exptl_crystal_F_000 320 _exptl_crystal_size_max .400 _exptl_crystal_size_mid .168 _exptl_crystal_size_min .115 _refine_diff_density_max 0.277 _refine_diff_density_min -0.213 _refine_diff_density_rms 0.042 _refine_ls_extinction_method none _refine_ls_goodness_of_fit_ref 1.128 _refine_ls_hydrogen_treatment constr _refine_ls_matrix_type full _refine_ls_number_parameters 91 _refine_ls_number_reflns 1425 _refine_ls_number_restraints 0 _refine_ls_restrained_S_all 1.128 _refine_ls_R_factor_all 0.0673 _refine_ls_R_factor_gt 0.0471 _refine_ls_shift/su_max 0.000 _refine_ls_shift/su_mean 0.000 _refine_ls_structure_factor_coef Fsqd _refine_ls_weighting_details 'calc w=1/[\s^2^(Fo^2^)+(0.0252P)^2^+0.5309P] where P=(Fo^2^+2Fc^2^)/3' _refine_ls_weighting_scheme calc _refine_ls_wR_factor_gt 0.0992 _refine_ls_wR_factor_ref 0.1089 _reflns_number_gt 1106 _reflns_number_total 1425 _reflns_threshold_expression >2sigma(I) _cod_data_source_file ie101734h_si_001.cif _cod_data_source_block DETACO2 _cod_depositor_comments ; The following automatic conversions were performed: '_symmetry_cell_setting' value 'Monoclinic' changed to 'monoclinic' according to /home/saulius/struct/CIF-dictionaries/cif_core.dic dictionary named 'cif_core.dic' version 2.4.1 from 2010-06-29. '_exptl_absorpt_correction_type' value 'Multi-Scan' changed to 'multi-scan' according to /home/saulius/struct/CIF-dictionaries/cif_core.dic dictionary named 'cif_core.dic' version 2.4.1 from 2010-06-29. '_refine_ls_hydrogen_treatment' value 'CONSTR' changed to 'constr' according to /home/saulius/struct/CIF-dictionaries/cif_core.dic dictionary named 'cif_core.dic' version 2.4.1 from 2010-06-29. Automatic conversion script Id: cif_fix_values 1715 2011-07-08 13:25:40Z adriana ; _cod_original_sg_symbol_H-M P2(1)/c _cod_database_code 1501655 loop_ _symmetry_equiv_pos_as_xyz 'x, y, z' '-x, y+1/2, -z+1/2' '-x, -y, -z' 'x, -y-1/2, z-1/2' 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_symmetry_multiplicity _atom_site_calc_flag _atom_site_refinement_flags O1 O 0.1821(2) 0.13387(17) 0.54608(15) 0.0436(4) Uani 1 1 d . O2 O 0.03232(18) 0.32220(18) 0.41394(15) 0.0423(4) Uani 1 1 d . C1 C 0.1300(3) 0.2775(2) 0.5216(2) 0.0329(5) Uani 1 1 d . N3 N 0.1229(2) 0.9397(2) 0.73823(18) 0.0381(5) Uani 1 1 d . H3A H 0.1252 1.0210 0.6825 0.057 Uiso 1 1 calc R H3B H 0.0646 0.9698 0.7905 0.057 Uiso 1 1 calc R H3C H 0.0814 0.8504 0.6930 0.057 Uiso 1 1 calc R N2 N 0.2401(2) 0.6096(2) 0.85273(17) 0.0361(4) Uani 1 1 d . H2 H 0.2171 0.5435 0.9096 0.043 Uiso 1 1 d R N1 N 0.1826(2) 0.3963(2) 0.61438(18) 0.0397(5) Uani 1 1 d . H1 H 0.1460 0.4943 0.5976 0.048 Uiso 1 1 calc R C2 C 0.2971(3) 0.3655(3) 0.7396(2) 0.0376(5) Uani 1 1 d . H2A H 0.3833 0.3011 0.7258 0.045 Uiso 1 1 calc R H2B H 0.2485 0.3027 0.7956 0.045 Uiso 1 1 calc R C3 C 0.3600(3) 0.5251(3) 0.8067(2) 0.0400(5) Uani 1 1 d . H3D H 0.4510 0.5029 0.8810 0.048 Uiso 1 1 calc R H3E H 0.3934 0.5952 0.7455 0.048 Uiso 1 1 calc R C4 C 0.2910(3) 0.7663(3) 0.9168(2) 0.0455(6) Uani 1 1 d . H4A H 0.3981 0.7556 0.9729 0.055 Uiso 1 1 calc R H4B H 0.2244 0.7945 0.9722 0.055 Uiso 1 1 calc R C5 C 0.2845(3) 0.9033(3) 0.8190(2) 0.0450(6) Uani 1 1 d . H5A H 0.3299 1.0018 0.8663 0.054 Uiso 1 1 calc R H5B H 0.3479 0.8729 0.7613 0.054 Uiso 1 1 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 O1 0.0683(11) 0.0253(8) 0.0376(9) 0.0001(7) 0.0158(8) 0.0073(7) O2 0.0552(10) 0.0314(8) 0.0346(9) -0.0019(7) 0.0035(8) 0.0035(7) C1 0.0424(12) 0.0263(11) 0.0331(13) 0.0037(9) 0.0157(10) 0.0040(9) N3 0.0510(11) 0.0267(9) 0.0390(11) 0.0008(8) 0.0168(9) 0.0043(8) N2 0.0499(11) 0.0266(9) 0.0324(11) 0.0032(8) 0.0127(9) 0.0008(8) N1 0.0544(12) 0.0231(9) 0.0349(11) -0.0030(8) 0.0017(9) 0.0068(8) C2 0.0428(12) 0.0299(11) 0.0373(13) 0.0003(10) 0.0070(10) 0.0064(9) C3 0.0415(13) 0.0378(12) 0.0373(13) -0.0030(10) 0.0053(10) 0.0004(10) C4 0.0606(15) 0.0328(12) 0.0376(14) -0.0015(10) 0.0051(11) 0.0041(11) C5 0.0467(13) 0.0286(12) 0.0562(16) 0.0013(11) 0.0090(12) -0.0020(10) 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' O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' loop_ _geom_angle_atom_site_label_1 _geom_angle_atom_site_label_2 _geom_angle_atom_site_label_3 _geom_angle O1 C1 O2 124.6(2) O1 C1 N1 118.7(2) O2 C1 N1 116.70(18) C5 N3 H3A 109.5 C5 N3 H3B 109.5 H3A N3 H3B 109.5 C5 N3 H3C 109.5 H3A N3 H3C 109.5 H3B N3 H3C 109.5 C4 N2 C3 114.15(18) C4 N2 H2 108.7 C3 N2 H2 105.9 C1 N1 C2 123.11(17) C1 N1 H1 118.4 C2 N1 H1 118.4 N1 C2 C3 110.66(17) N1 C2 H2A 109.5 C3 C2 H2A 109.5 N1 C2 H2B 109.5 C3 C2 H2B 109.5 H2A C2 H2B 108.1 N2 C3 C2 110.83(18) N2 C3 H3D 109.5 C2 C3 H3D 109.5 N2 C3 H3E 109.5 C2 C3 H3E 109.5 H3D C3 H3E 108.1 N2 C4 C5 112.39(19) N2 C4 H4A 109.1 C5 C4 H4A 109.1 N2 C4 H4B 109.1 C5 C4 H4B 109.1 H4A C4 H4B 107.9 N3 C5 C4 112.86(19) N3 C5 H5A 109.0 C4 C5 H5A 109.0 N3 C5 H5B 109.0 C4 C5 H5B 109.0 H5A C5 H5B 107.8 loop_ _geom_bond_atom_site_label_1 _geom_bond_atom_site_label_2 _geom_bond_distance O1 C1 1.255(2) O2 C1 1.273(2) C1 N1 1.362(3) N3 C5 1.474(3) N3 H3A 0.8900 N3 H3B 0.8900 N3 H3C 0.8900 N2 C4 1.454(3) N2 C3 1.459(3) N2 H2 0.8724 N1 C2 1.444(3) N1 H1 0.8600 C2 C3 1.508(3) C2 H2A 0.9700 C2 H2B 0.9700 C3 H3D 0.9700 C3 H3E 0.9700 C4 C5 1.510(3) C4 H4A 0.9700 C4 H4B 0.9700 C5 H5A 0.9700 C5 H5B 0.9700 loop_ _cod_related_entry_id _cod_related_entry_database _cod_related_entry_code 1 ChemSpider 106298