#------------------------------------------------------------------------------ #$Date: 2022-09-28 16:08:17 +0100 (Wed, 28 Sep 2022) $ #$Revision: 278247 $ #$URL: svn://www.crystallography.net/cod/cif/2/10/14/2101475.cif $ #------------------------------------------------------------------------------ # # This file is available in the Crystallography Open Database (COD), # http://www.crystallography.net/. The original data for this entry # were provided by IUCr Journals, http://journals.iucr.org/. # # The file may be used within the scientific community so long as # proper attribution is given to the journal article from which the # data were obtained. # data_2101475 loop_ _publ_author_name 'Luo, J.' 'Ruble, J. R.' 'Craven, B. M.' 'McMullan, R. K.' _publ_section_title ; Effects of H/D substitution on thermal vibrations in piperazinium hexanoate-h~11~,d~11~ ; _journal_issue 2 _journal_name_full 'Acta Crystallographica Section B' _journal_page_first 357 _journal_page_last 368 _journal_paper_doi 10.1107/S0108768195011025 _journal_volume 52 _journal_year 1996 _chemical_formula_moiety '0.5(C4 H12 N2), C6 D11 O2' _chemical_formula_sum 'C8 H6 D11 N O2' _space_group_IT_number 2 _space_group_name_Hall '-P 1' _space_group_name_H-M_alt 'P -1' _symmetry_cell_setting triclinic _symmetry_space_group_name_Hall '-P 1' _symmetry_space_group_name_H-M 'P -1' _cell_angle_alpha 105.81(2) _cell_angle_beta 93.66(2) _cell_angle_gamma 97.66(2) _cell_formula_units_Z 2 _cell_length_a 5.7500(10) _cell_length_b 7.486(2) _cell_length_c 10.622(4) _cell_measurement_temperature 15 _cell_volume 433.6(2) _diffrn_radiation_probe neutron _diffrn_radiation_type neutron _diffrn_radiation_wavelength 1.04620(10) _diffrn_reflns_av_R_equivalents 0.010 _diffrn_reflns_limit_h_max 8 _diffrn_reflns_limit_h_min -8 _diffrn_reflns_limit_k_max 11 _diffrn_reflns_limit_k_min -11 _diffrn_reflns_limit_l_max 16 _diffrn_reflns_limit_l_min -16 _diffrn_reflns_number 3657 _exptl_absorpt_coefficient_mu 0.116 _exptl_absorpt_correction_T_max .854 _exptl_absorpt_correction_T_min .748 _exptl_crystal_density_diffrn 1.226 _exptl_crystal_density_meas 1.305 _exptl_crystal_size_max 3.4 _exptl_crystal_size_mid 1.6 _exptl_crystal_size_min 1.6 _refine_ls_goodness_of_fit_obs 1.373 _refine_ls_number_parameters 270 _refine_ls_number_reflns 3235 _refine_ls_R_factor_obs 0.035 _refine_ls_structure_factor_coef Fsqd _refine_ls_wR_factor_obs 0.049 _reflns_number_observed 3509 _reflns_number_total 3657 _cod_data_source_file bk0025.cif _cod_data_source_block bk0025b _cod_depositor_comments ; Adding the _atom_site_type_symbol data item. Antanas Vaitkus, 2017-01-19 ; _cod_original_cell_volume 433.59 _cod_original_formula_sum 'C8 H6 D11 N1 O2' _cod_database_code 2101475 loop_ _space_group_symop_id _space_group_symop_operation_xyz 1 x,y,z 2 -x,-y,-z loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z O1 O .47500(10) .21650(10) .92033(6) O2 O .76910(10) .39070(10) .86053(6) C1 C .55350(10) .32720(10) .85631(4) C2 C .37730(10) .37990(10) .76397(5) C3 C .46400(10) .55720(10) .72571(5) C4 C .29190(10) .59720(10) .62498(5) C5 C .37260(10) .78400(10) .59687(5) C6 C .20430(10) .82460(10) .49488(5) N N 1.01300(10) .16470(10) .95383(3) C7 C .97120(10) .17460(10) 1.09183(5) C8 C .91910(10) -.02500(10) .86430(5) D21 D .21170(10) .39320(10) .80856(7) D22 D .33720(10) .25830(10) .67583(7) D31 D .49530(10) .67590(10) .81542(6) D32 D .63510(10) .54540(10) .68654(7) D41 D .11550(10) .59700(10) .65937(7) D42 D .27090(10) .48280(10) .53284(6) D51 D .54910(10) .78210(10) .56289(7) D52 D .39340(10) .89850(10) .68908(7) D61 D .26390(10) .95980(10) .47815(8) D62 D .02800(10) .82860(10) .52727(8) D63 D .1867(2) .71730(10) .40027(7) HN1 H .9214(2) .2659(2) .92338(11) HN2 H 1.1976(2) .1960(2) .94439(11) H71 H .7796(2) .1550(2) 1.09555(12) H72 H 1.0490(2) .3158(2) 1.15233(12) H81 H .7268(2) -.0452(2) .86549(13) H82 H .9602(3) -.0271(2) .76455(11) loop_ _geom_angle_atom_site_label_1 _geom_angle_atom_site_label_2 _geom_angle_atom_site_label_3 _geom_angle O1 C1 O2 123.85(5) O1 C1 C2 117.88(5) O2 C1 C2 118.22(4) C1 C2 C3 114.73(4) C2 C3 C4 113.37(4) HN1 N HN2 109.07(9) H71 C7 H72 109.48(10) H81 C8 H82 108.83(11) loop_ _geom_bond_atom_site_label_1 _geom_bond_atom_site_label_2 _geom_bond_distance O1 C1 1.2647(7) O2 C1 1.2606(8) C1 C2 1.5280(7) C2 C3 1.5227(7) C3 C4 1.5271(7) C4 C5 1.5271(7) C5 C6 1.5253(8) N C7 1.4841(6) N C8 1.4855(7) N HN1 1.0836(12) N HN2 1.0732(12) C7 H71 1.0966(13) C7 H72 1.0943(12) C8 H81 1.0972(13) C8 H82 1.0966(12) 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 O1 C1 C2 C3 160.86(6) O2 C1 C2 C3 -21.77(8) C1 C2 C3 C4 175.41(5) C2 C3 C4 C5 175.14(5) C3 C4 C5 C6 179.15(5)