#------------------------------------------------------------------------------ #$Date: 2025-08-19 07:12:48 +0100 (Tue, 19 Aug 2025) $ #$Revision: 301798 $ #$URL: svn://www.crystallography.net/cod/cif/2/01/02/2010219.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_2010219 loop_ _publ_author_name 'Yoshida, T.' 'Nagata, K.' 'Yasuniwa, M.' 'Yoshimatsu, M.' 'Wunderlich, B.' _publ_section_title ; Low-temperature phase of tetrapropylammonium iodide ; _journal_issue 11 _journal_name_full 'Acta Crystallographica Section C' _journal_page_first 1758 _journal_page_last 1760 _journal_paper_doi 10.1107/S0108270194000703 _journal_volume 50 _journal_year 1994 _chemical_formula_sum 'C12 H28 I N' _chemical_formula_weight 313.3 _symmetry_cell_setting orthorhombic _symmetry_space_group_name_Hall 'P 2ac 2ab' _symmetry_space_group_name_H-M 'P 21 21 21' _atom_type_scat_source IntTabIV _cell_angle_alpha 90. _cell_angle_beta 90. _cell_angle_gamma 90. _cell_formula_units_Z 4 _cell_length_a 14.037(3) _cell_length_b 11.7160(10) _cell_length_c 9.3020(10) _cell_measurement_reflns_used 24 _cell_measurement_temperature 173 _cell_measurement_theta_max 17 _cell_measurement_theta_min 13 _cell_volume 1529.8(4) _diffrn_measurement_device 'Rigaku four-circle' _diffrn_measurement_method 2\q-\w _diffrn_radiation_type MoK\a _diffrn_radiation_wavelength 0.71069 _diffrn_reflns_av_R_equivalents 0.0166 _diffrn_reflns_limit_h_max 20 _diffrn_reflns_limit_h_min -20 _diffrn_reflns_limit_k_max 16 _diffrn_reflns_limit_k_min 0 _diffrn_reflns_limit_l_max 13 _diffrn_reflns_limit_l_min 0 _diffrn_reflns_number 4932 _diffrn_reflns_theta_max 30.02 _diffrn_standards_decay_% +-2.2 _diffrn_standards_interval_count 100 _diffrn_standards_number 3 _exptl_absorpt_coefficient_mu 2.04 _exptl_absorpt_correction_type none _exptl_crystal_colour colorless _exptl_crystal_density_diffrn 1.36 _exptl_crystal_description needle _exptl_crystal_size_max 0.3 _exptl_crystal_size_mid 0.3 _exptl_crystal_size_min 0.3 _refine_diff_density_max 0.913 _refine_diff_density_min -0.989 _refine_ls_extinction_method none _refine_ls_goodness_of_fit_obs 0.8657 _refine_ls_hydrogen_treatment 'H atoms refined isotropically' _refine_ls_number_parameters 239 _refine_ls_number_reflns 2324 _refine_ls_R_factor_obs 0.0292 _refine_ls_shift/esd_max 0.006 _refine_ls_structure_factor_coef F _refine_ls_weighting_details 'w = a/[\s^2^(F)+bF^2^] where final a = 0.9208 and final b = 0.001' _refine_ls_weighting_scheme calc _refine_ls_wR_factor_obs 0.0315 _reflns_number_observed 2324 _reflns_number_total 2559 _reflns_observed_criterion F~o~>3\s(F~o~) _cod_data_source_file oh1039.cif _cod_data_source_block oh1039_structure_1_of_1 _cod_depositor_comments ; The following automatic conversions were performed: '_refine_ls_weighting_scheme' value 'w = a/[\s^2^(F)+bF^2^] where final a = 0.9208 and final b = 0.001' was changed to 'calc'. New tag '_refine_ls_weighting_details' was created. The value of the new tag was set to 'w = a/[\s^2^(F)+bF^2^] where final a = 0.9208 and final b = 0.001'. Automatic conversion script Id: cif_fix_values 3143 2015-03-26 13:38:13Z robertas ; _cod_original_cell_volume 1529.8(5) _cod_original_formula_sum 'C12 H28 I1 N1' _cod_database_code 2010219 loop_ _atom_site_label _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_U_iso_or_equiv I .069640(10) .40763(2) -.50775(2) .03190(10) N .05590(10) .5409(2) -.0010(3) .0240(10) C1 .0721(2) .4178(2) .0463(3) .0290(10) C2 .0444(3) .3258(3) -.0610(4) .037(2) C3 .0766(3) .2096(3) -.0046(5) .042(2) C4 .0701(3) .6185(3) .1288(3) .0290(10) C5 .1706(2) .6249(3) .1850(4) .034(2) C6 .1747(4) .7119(6) .3047(5) .048(3) C7 .1266(2) .5697(3) -.1207(3) .0260(10) C8 .1263(3) .6937(3) -.1667(4) .035(2) C9 .2041(3) .7118(5) -.2794(4) .041(2) C10 -.0443(2) .5588(3) -.0582(4) .031(2) C11 -.1248(3) .5293(4) .0434(5) .045(2) C12 -.2191(3) .5518(4) -.0336(7) .057(3) H11 .043(2) .407(3) .144(3) .010(10) H12 .147(3) .419(3) .063(4) .030(10) H21 -.015(3) .333(4) -.073(5) .050(10) H22 .081(3) .333(4) -.158(3) .050(10) H31 .149(3) .206(3) .010(5) .040(10) H32 .051(4) .164(5) -.050(6) .06(2) H33 .058(4) .195(5) .110(6) .07(2) H41 .041(3) .692(3) .100(4) .030(10) H42 .035(3) .591(3) .212(4) .030(10) H51 .221(3) .644(3) .109(4) .030(10) H52 .189(3) .554(4) .225(4) .030(10) H61 .159(3) .793(4) .275(4) .030(10) H62 .230(4) .724(6) .334(6) .06(2) H63 .131(3) .690(4) .388(5) .050(10) H71 .189(3) .549(4) -.078(4) .030(10) H72 .117(4) .511(5) -.198(6) .07(2) H81 .140(3) .743(4) -.073(5) .040(10) H82 .073(3) .715(5) -.193(5) .050(10) H91 .274(3) .695(3) -.239(4) .040(10) H92 .195(3) .657(4) -.369(5) .050(10) H93 .229(5) .790(7) -.294(9) .12(3) H101 -.051(3) .518(3) -.153(4) .030(10) H102 -.052(2) .636(3) -.083(4) .020(10) H111 -.120(3) .444(4) .066(4) .030(10) H112 -.117(4) .573(5) .143(6) .07(2) H121 -.261(3) .536(3) .011(5) .030(10) H122 -.239(4) .501(6) -.126(7) .08(2) H123 -.226(4) .637(6) .015(8) .10(2) loop_ _geom_angle_atom_site_label_1 _geom_angle_atom_site_label_2 _geom_angle_atom_site_label_3 _geom_angle _geom_angle_publ_flag C1 N C4 108.4(2) yes C1 N C7 108.8(2) yes C1 N C10 111.7(2) yes C4 N C7 111.1(2) yes C4 N C10 108.4(2) yes C7 N C10 108.4(2) yes N C1 C2 116.3(3) yes N C4 C5 115.3(3) yes N C7 C8 114.6(3) yes N C10 C11 116.2(3) yes C1 C2 C3 109.3(3) yes C4 C5 C6 109.0(3) yes C7 C8 C9 109.0(3) yes C10 C11 C12 108.4(4) yes loop_ _geom_bond_atom_site_label_1 _geom_bond_atom_site_label_2 _geom_bond_distance _geom_bond_publ_flag N C1 1.525(3) yes N C4 1.525(4) yes N C7 1.529(4) yes N C10 1.518(3) yes C1 C2 1.520(4) yes C2 C3 1.527(5) yes C4 C5 1.506(5) yes C5 C6 1.511(7) yes C7 C8 1.514(5) yes C8 C9 1.529(6) yes C10 C11 1.513(5) yes C11 C12 1.528(6) yes loop_ _cod_related_entry_id _cod_related_entry_database _cod_related_entry_code 1 PubChem 12429