#------------------------------------------------------------------------------ #$Date: 2025-08-19 11:01:59 +0100 (Tue, 19 Aug 2025) $ #$Revision: 301802 $ #$URL: svn://www.crystallography.net/cod/cif/2/10/16/2101625.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_2101625 loop_ _publ_author_name 'Li, Q.' 'Mak, T. C. W.' _publ_section_title ; Inclusion compounds of thiourea and peralkylated ammonium salts. III. Hydrogen-bonded host lattices built of thiourea and nitrate ions ; _journal_issue 6 _journal_name_full 'Acta Crystallographica Section B' _journal_page_first 989 _journal_page_last 998 _journal_paper_doi 10.1107/S010876819600451X _journal_volume 52 _journal_year 1996 _chemical_formula_sum 'C15 H42 N8 O4 S3' _chemical_formula_weight 494.70 _space_group_IT_number 14 _space_group_name_Hall '-P 2yn' _space_group_name_H-M_alt 'P 1 21/n 1' _symmetry_cell_setting monoclinic _symmetry_space_group_name_Hall '-P 2yn' _symmetry_space_group_name_H-M 'P 1 21/n 1' _atom_type_scat_source IntTabIV _cell_angle_alpha 90.0 _cell_angle_beta 91.01(3) _cell_angle_gamma 90.0 _cell_formula_units_Z 4 _cell_length_a 8.433(2) _cell_length_b 9.369(2) _cell_length_c 34.361(7) _cell_measurement_reflns_used 25 _cell_measurement_temperature 291 _cell_measurement_theta_max 14 _cell_measurement_theta_min 6 _cell_volume 2714.4(10) _diffrn_measurement_device 'Siemens R3m/V' _diffrn_measurement_method \w _diffrn_radiation_type MoK\a _diffrn_radiation_wavelength 0.71073 _diffrn_reflns_av_R_equivalents 0.0351 _diffrn_reflns_limit_h_max 9 _diffrn_reflns_limit_h_min -1 _diffrn_reflns_limit_k_max 10 _diffrn_reflns_limit_k_min 0 _diffrn_reflns_limit_l_max 39 _diffrn_reflns_limit_l_min -39 _diffrn_reflns_number 5606 _diffrn_reflns_theta_max 24 _diffrn_standards_decay_% +-1.1 _diffrn_standards_interval_count 98 _diffrn_standards_number 2 _exptl_absorpt_coefficient_mu 0.307 _exptl_absorpt_correction_T_max 0.804 _exptl_absorpt_correction_T_min 0.772 _exptl_absorpt_correction_type '\y scan' _exptl_crystal_colour colorless _exptl_crystal_density_diffrn 1.211 _exptl_crystal_description block _exptl_crystal_F_000 1072 _exptl_crystal_size_max 0.45 _exptl_crystal_size_mid 0.42 _exptl_crystal_size_min 0.38 _refine_diff_density_max 0.28 _refine_diff_density_min -0.19 _refine_ls_goodness_of_fit_obs 1.28 _refine_ls_hydrogen_treatment 'H atoms refined using a riding model' _refine_ls_number_parameters 271 _refine_ls_number_reflns 2475 _refine_ls_R_factor_obs 0.050 _refine_ls_shift/esd_max 0.010 _refine_ls_structure_factor_coef F _refine_ls_weighting_details 'w = 1/[\s^2^(F~o~) + 0.0005|F~o~|^2^]' _refine_ls_weighting_scheme calc _refine_ls_wR_factor_obs 0.056 _reflns_number_observed 2475 _reflns_number_total 4270 _reflns_observed_criterion |F~o~|>4\s(|F~o~|) _cod_data_source_file cr0511.cif _cod_data_source_block cr0511b _cod_depositor_comments ; The following automatic conversions were performed: '_refine_ls_weighting_scheme' value 'w = 1/[\s^2^(F~o~) + 0.0005|F~o~|^2^]' was changed to 'calc'. New tag '_refine_ls_weighting_details' was created. The value of the new tag was set to 'w = 1/[\s^2^(F~o~) + 0.0005|F~o~|^2^]'. Automatic conversion script Id: cif_fix_values 3143 2015-03-26 13:38:13Z robertas ; _cod_original_cell_volume 2714.0(10) _cod_original_sg_symbol_H-M 'P 21/n' _cod_database_code 2101625 loop_ _space_group_symop_id _space_group_symop_operation_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 loop_ _atom_site_label _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_U_iso_or_equiv S(1) .46110(10) .31040(10) .23740(10) .0530(10) C(1) .4524(4) .3995(3) .19420(10) .0470(10) N(1) .5841(3) .4319(3) .17570(10) .0570(10) N(2) .3172(3) .4361(3) .17790(10) .0660(10) S(2) .55250(10) .89670(10) .27780(10) .0630(10) C(2) .5447(4) .7201(4) .26750(10) .0470(10) N(3) .6749(3) .6442(3) .26270(10) .0590(10) N(4) .4089(3) .6525(3) .26460(10) .0660(10) S(3) .1768(2) .90300(10) .04150(10) .0850(10) C(3) .0437(4) .7738(4) .03310(10) .0590(10) N(5) -.0840(4) .7939(4) .01120(10) .0800(10) N(6) .0593(4) .6456(3) .04930(10) .0750(10) N(7) .4536(4) .5641(3) .08260(10) .0630(10) O(1) .3289(3) .5627(3) .10090(10) .0880(10) O(2) .5834(3) .5611(3) .09920(10) .0830(10) O(3) .4470(4) .5686(4) .04690(10) .1100(10) O(1W) .7701(4) .5028(3) .02280(10) .0990(10) N(8) .8076(3) .5257(3) .38470(10) .0450(10) C(4) .8825(4) .5420(3) .42490(10) .0540(10) C(5) .9777(5) .6772(4) .43150(10) .0810(10) C(6) 1.0281(5) .6919(4) .47330(10) .0870(10) C(7) .7185(4) .3859(3) .38430(10) .0510(10) C(8) .6430(4) .3449(4) .34550(10) .0690(10) C(9) .5584(5) .2036(4) .34890(10) .0830(10) C(10) .9331(4) .5267(4) .35350(10) .0560(10) C(11) 1.0520(4) .4080(4) .35600(10) .0740(10) C(12) 1.1754(5) .4296(5) .3254(2) .1050(10) C(13) .6972(4) .6500(3) .37580(10) .0550(10) C(14) .5716(5) .6770(4) .40530(10) .0820(10) C(15) .4651(5) .7954(4) .3932(2) .1100(10) H(1A) .6782 .4061 .1863 .080 H(1B) .5805 .4793 .1529 .080 H(2A) .2261 .4137 .1897 .080 H(2B) .3146 .4835 .1551 .080 H(3A) .7701 .6871 .2648 .080 H(3B) .6689 .5503 .2573 .080 H(4A) .3182 .7015 .2677 .080 H(4B) .4056 .5586 .2592 .080 H(5A) -.1031 .8796 .0003 .080 H(5B) -.1525 .7214 .0072 .080 H(6A) .1425 .6276 .0653 .080 H(6B) -.0130 .5770 .0443 .080 H(4C) .9517 .4621 .4295 .080 H(4D) .8013 .5397 .4442 .080 H(5C) .9131 .7576 .4242 .100 H(5D) 1.0687 .6751 .4151 .100 H(6C) 1.0883 .7778 .4774 .120 H(6D) .9360 .6938 .4893 .120 H(6E) 1.0924 .6108 .4802 .120 H(7A) .6362 .3907 .4032 .080 H(7B) .7907 .3116 .3921 .080 H(8A) .7237 .3395 .3262 .100 H(8B) .5673 .4163 .3377 .100 H(9A) .5104 .1761 .3245 .120 H(9B) .6354 .1334 .3567 .120 H(9C) .4782 .2105 .3683 .120 H(10A) .9895 .6154 .3557 .080 H(10B) .8825 .5237 .3283 .080 H(11A) .9986 .3184 .3522 .100 H(11B) 1.1019 .4078 .3813 .100 H(12A) 1.2517 .3536 .3268 .120 H(12B) 1.1242 .4294 .3003 .120 H(12C) 1.2281 .5193 .3295 .120 H(13A) .6462 .6340 .3510 .080 H(13B) .7599 .7352 .3739 .080 H(14A) .6210 .6957 .4301 .100 H(14B) .5078 .5926 .4074 .100 H(15A) .3844 .8114 .4121 .120 H(15B) .5302 .8790 .3912 .120 H(15C) .4163 .7753 .3683 .120 H(1WA) .7284 .4628 .0047 .080 H(1WB) .6917 .5355 .0313 .080 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 S(1) C(1) N(1) 120.4(3) yes N(1) C(1) N(2) 117.8(3) yes S(2) C(2) N(4) 121.2(3) yes S(3) C(3) N(5) 122.4(3) yes N(5) C(3) N(6) 116.2(3) yes O(1) N(7) O(3) 119.0(3) yes C(4) N(8) C(7) 107.1(3) no C(7) N(8) C(10) 110.6(3) no C(7) N(8) C(13) 111.1(2) no N(8) C(4) C(5) 115.5(3) no N(8) C(7) C(8) 115.4(3) no N(8) C(10) C(11) 115.5(3) no N(8) C(13) C(14) 115.5(3) no S(1) C(1) N(2) 121.8(3) yes S(2) C(2) N(3) 121.6(3) yes N(3) C(2) N(4) 117.2(3) yes S(3) C(3) N(6) 121.3(3) yes O(1) N(7) O(2) 121.6(3) yes O(2) N(7) O(3) 119.4(3) yes C(4) N(8) C(10) 111.0(3) no C(4) N(8) C(13) 110.5(3) no C(10) N(8) C(13) 106.7(3) no C(4) C(5) C(6) 111.1(3) no C(7) C(8) C(9) 110.3(3) no C(10) C(11) C(12) 109.4(3) no C(13) C(14) C(15) 111.6(4) no loop_ _geom_bond_atom_site_label_1 _geom_bond_atom_site_label_2 _geom_bond_distance _geom_bond_publ_flag S(1) C(1) 1.703(4) yes C(1) N(2) 1.307(5) yes C(2) N(3) 1.321(4) yes S(3) C(3) 1.672(4) yes C(3) N(6) 1.329(5) yes N(7) O(2) 1.226(4) yes N(8) C(4) 1.518(5) no N(8) C(10) 1.518(5) no C(4) C(5) 1.514(5) no C(7) C(8) 1.515(5) no C(10) C(11) 1.499(5) no C(13) C(14) 1.500(6) no C(1) N(1) 1.325(4) yes S(2) C(2) 1.694(4) yes C(2) N(4) 1.311(4) yes C(3) N(5) 1.315(5) yes N(7) O(1) 1.235(5) yes N(7) O(3) 1.230(5) yes N(8) C(7) 1.510(4) no N(8) C(13) 1.519(4) no C(5) C(6) 1.499(6) no C(8) C(9) 1.509(5) no C(11) C(12) 1.504(6) no C(14) C(15) 1.482(6) no loop_ _cod_related_entry_id _cod_related_entry_database _cod_related_entry_code 1 PubChem 139063300