#------------------------------------------------------------------------------ #$Date: 2025-08-19 11:43:10 +0100 (Tue, 19 Aug 2025) $ #$Revision: 301803 $ #$URL: svn://www.crystallography.net/cod/cif/2/20/04/2200453.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_2200453 loop_ _publ_author_name 'Ramaswamy, S.' 'Sridhar, B.' 'Ramakrishnan, V.' 'Rajaram, R. K.' _publ_section_title ; L-Argininium dinitrate ; _journal_issue 9 _journal_name_full 'Acta Crystallographica Section E' _journal_page_first o872 _journal_page_last o874 _journal_paper_doi 10.1107/S1600536801013460 _journal_volume 57 _journal_year 2001 _chemical_formula_iupac 'C6 H16 N4 O2 2+, 2N O3 1-' _chemical_formula_moiety 'C6 H16 N4 O2 2+, 2N O3 1-' _chemical_formula_sum 'C6 H16 N6 O8' _chemical_formula_weight 300.25 _chemical_name_common 'L-Argininium dinitrate' _chemical_name_systematic ; L-Argininium dinitrate ; _space_group_IT_number 4 _symmetry_cell_setting monoclinic _symmetry_space_group_name_Hall 'P 2yb' _symmetry_space_group_name_H-M 'P 1 21 1' _audit_creation_method SHELXL-97 _cell_angle_alpha 90.00 _cell_angle_beta 92.600(5) _cell_angle_gamma 90.00 _cell_formula_units_Z 2 _cell_length_a 7.744(5) _cell_length_b 7.284(5) _cell_length_c 11.653(5) _cell_measurement_reflns_used 25 _cell_measurement_temperature 293(2) _cell_measurement_theta_max 26.94 _cell_measurement_theta_min 14.89 _cell_volume 656.6(7) _computing_cell_refinement 'CAD-4 Software' _computing_data_collection 'CAD-4 Software (Enraf-Nonius, 1989)' _computing_data_reduction 'CAD-4 Software' _computing_molecular_graphics 'PLATON (Spek, 1999)' _computing_publication_material SHELXL97 _computing_structure_refinement 'SHELXL97 (Sheldrick, 1997)' _computing_structure_solution 'SHELXS97 (Sheldrick, 1997)' _diffrn_ambient_temperature 293(2) _diffrn_measured_fraction_theta_full .986 _diffrn_measured_fraction_theta_max .986 _diffrn_measurement_device_type 'Enraf-Nonius sealed tube' _diffrn_measurement_method \w-2\q _diffrn_radiation_monochromator graphite _diffrn_radiation_source 'fine-focus sealed tube' _diffrn_radiation_type CuK\a _diffrn_radiation_wavelength 1.54180 _diffrn_reflns_av_R_equivalents .000 _diffrn_reflns_av_sigmaI/netI .015 _diffrn_reflns_limit_h_max 9 _diffrn_reflns_limit_h_min -9 _diffrn_reflns_limit_k_max 8 _diffrn_reflns_limit_k_min 0 _diffrn_reflns_limit_l_max 14 _diffrn_reflns_limit_l_min 0 _diffrn_reflns_number 1284 _diffrn_reflns_theta_full 68.00 _diffrn_reflns_theta_max 68.00 _diffrn_reflns_theta_min 3.80 _diffrn_standards_decay_% none _diffrn_standards_interval_time 60 _diffrn_standards_number 3 _exptl_absorpt_coefficient_mu 1.224 _exptl_absorpt_correction_T_max .984 _exptl_absorpt_correction_T_min .967 _exptl_absorpt_correction_type '\y scan' _exptl_absorpt_process_details '(North et al., 1968)' _exptl_crystal_colour colorless _exptl_crystal_density_diffrn 1.519 _exptl_crystal_density_meas 1.519 _exptl_crystal_density_method 'flotation in a mixture of carbon tetrachloride and xylene' _exptl_crystal_description needles _exptl_crystal_F_000 316 _exptl_crystal_size_max .03 _exptl_crystal_size_mid .023 _exptl_crystal_size_min .013 _refine_diff_density_max .35 _refine_diff_density_min -.44 _refine_ls_goodness_of_fit_ref 1.08 _refine_ls_hydrogen_treatment constr _refine_ls_matrix_type full _refine_ls_number_parameters 181 _refine_ls_number_reflns 1284 _refine_ls_number_restraints 1 _refine_ls_restrained_S_all 1.08 _refine_ls_R_factor_all .074 _refine_ls_R_factor_gt .070 _refine_ls_shift/su_max <0.001 _refine_ls_shift/su_mean <0.001 _refine_ls_structure_factor_coef Fsqd _refine_ls_weighting_details 'calc w = 1/[\s^2^(Fo^2^)+(0.2P)^2^] where P = (Fo^2^+2Fc^2^)/3' _refine_ls_weighting_scheme calc _refine_ls_wR_factor_ref .218 _reflns_number_gt 1213 _reflns_number_total 1284 _reflns_threshold_expression I>2\s(I) _cod_data_source_file ci6051.cif _cod_data_source_block I _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. Automatic conversion script Id: cif_fix_enum 1527 2010-12-29 10:47:43Z saulius 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. Automatic conversion script Id: cif_fix_values 1715 2011-07-08 13:25:40Z adriana ; _cod_original_sg_symbol_H-M 'P 21' _cod_database_code 2200453 _cod_database_fobs_code 2200453 loop_ _symmetry_equiv_pos_as_xyz 'x, y, z' '-x, y+1/2, -z' loop_ _atom_site_label _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_U_iso_or_equiv _atom_site_adp_type _atom_site_calc_flag _atom_site_refinement_flags _atom_site_occupancy _atom_site_disorder_assembly _atom_site_disorder_group _atom_site_type_symbol N1 .4833(7) .1038(9) .8694(5) .0397(14) Uani d . 1 . . N O1 .3517(6) .1002(8) .8013(4) .0445(13) Uani d . 1 . . O O2 .6214(6) .0334(10) .8405(4) .0531(16) Uani d . 1 . . O O3 .4728(7) .1721(12) .9646(5) .065(2) Uani d . 1 . . O N2 .7063(8) .4811(11) .6596(6) .0480(16) Uani d . 1 . . N O4 .8176(8) .6055(11) .6715(5) .0661(19) Uani d . 1 . . O O5 .6552(8) .4366(9) .5605(5) .0555(16) Uani d . 1 . . O O6 .6464(11) .4076(14) .7431(6) .090(3) Uani d . 1 . . O O1A .0856(7) .5379(11) .3654(4) .0589(17) Uani d . 1 . . O O1B .3654(6) .4622(11) .3822(4) .0531(17) Uani d . 1 . . O H1B .3669 .5026 .3166 .080 Uiso calc R 1 . . H C11 .2076(9) .4760(13) .4196(6) .0420(18) Uani d . 1 . . C C12 .1966(10) .4121(11) .5432(6) .0393(16) Uani d . 1 . . C H12 .0814 .3603 .5531 .047 Uiso calc R 1 . . H N3 .3284(8) .2670(9) .5704(5) .0398(14) Uani d . 1 . . N H3A .3205 .2312 .6430 .060 Uiso calc R 1 . . H H3B .4336 .3119 .5605 .060 Uiso calc R 1 . . H H3C .3096 .1715 .5239 .060 Uiso calc R 1 . . H C13 .2213(9) .5750(11) .6234(6) .0386(16) Uani d . 1 . . C H13A .1391 .6701 .6005 .046 Uiso calc R 1 . . H H13B .3366 .6244 .6160 .046 Uiso calc R 1 . . H C14 .1973(10) .5257(11) .7482(6) .0382(16) Uani d . 1 . . C H14A .0919 .4551 .7543 .046 Uiso calc R 1 . . H H14B .2934 .4505 .7766 .046 Uiso calc R 1 . . H C15 .1877(10) .6979(11) .8201(6) .0415(17) Uani d . 1 . . C H15A .2947 .7658 .8145 .050 Uiso calc R 1 . . H H15B .0947 .7745 .7886 .050 Uiso calc R 1 . . H N4 .1587(7) .6630(11) .9416(5) .0410(15) Uani d . 1 . . N H4 .2482 .6442 .9864 .049 Uiso calc R 1 . . H C16 .0089(9) .6584(11) .9869(6) .0339(15) Uani d . 1 . . C N5 .0006(8) .6455(12) 1.1008(5) .0504(18) Uani d . 1 . . N H5A .0941 .6403 1.1435 .061 Uiso calc R 1 . . H H5B -.0983 .6423 1.1316 .061 Uiso calc R 1 . . H N6 -.1363(8) .6680(12) .9253(5) .0496(17) Uani d . 1 . . N H6A -.1347 .6778 .8518 .060 Uiso calc R 1 . . H H6B -.2333 .6645 .9583 .060 Uiso calc R 1 . . H loop_ _atom_site_aniso_label _atom_site_aniso_U_11 _atom_site_aniso_U_22 _atom_site_aniso_U_33 _atom_site_aniso_U_12 _atom_site_aniso_U_13 _atom_site_aniso_U_23 N1 .041(3) .042(3) .036(3) -.001(3) -.001(2) .004(3) O1 .038(3) .054(3) .042(3) -.007(3) .004(2) .006(3) O2 .038(3) .080(4) .041(3) .019(3) .005(2) -.006(3) O3 .043(3) .101(6) .052(3) .009(4) .003(2) -.032(4) N2 .046(4) .052(4) .046(4) -.001(3) -.004(3) .010(3) O4 .065(4) .076(5) .056(4) -.026(4) -.010(3) .015(4) O5 .068(4) .057(4) .041(3) -.005(3) -.007(3) .005(3) O6 .111(6) .113(7) .047(3) -.054(5) .006(3) .024(4) O1A .053(3) .085(5) .039(3) .009(3) .000(2) .007(3) O1B .036(3) .089(5) .034(2) -.006(3) .003(2) .015(3) C11 .033(3) .058(5) .034(3) -.005(4) -.006(3) -.001(4) C12 .046(4) .037(4) .034(3) .002(3) .005(3) .007(3) N3 .052(3) .035(3) .033(3) .000(3) .005(2) -.001(3) C13 .037(3) .041(4) .038(4) .001(3) .009(3) .008(3) C14 .049(4) .038(4) .028(3) -.001(3) .008(3) .003(3) C15 .047(4) .038(4) .040(4) -.005(3) .012(3) -.005(3) N4 .030(3) .060(4) .034(3) .010(3) -.001(2) -.008(3) C16 .025(3) .043(4) .035(3) .011(3) .004(2) -.006(3) N5 .040(3) .070(5) .042(3) .005(4) .007(2) -.006(4) N6 .039(3) .069(5) .041(3) .011(4) .009(2) -.001(4) loop_ _atom_type_symbol _atom_type_description _atom_type_scat_dispersion_real _atom_type_scat_dispersion_imag _atom_type_scat_source C C .0033 .0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' H H .0000 .0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' N N .0061 .0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' O O .0106 .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 _geom_angle_publ_flag O3 N1 O2 120.4(6) ? O3 N1 O1 119.6(6) ? O2 N1 O1 120.0(6) ? O6 N2 O5 120.5(8) ? O6 N2 O4 120.8(7) ? O5 N2 O4 118.6(7) ? C11 O1B H1B 109.5 ? O1A C11 O1B 124.9(7) ? O1A C11 C12 122.5(6) ? O1B C11 C12 112.5(6) ? N3 C12 C13 110.9(6) ? N3 C12 C11 110.5(6) ? C13 C12 C11 109.5(7) ? N3 C12 H12 108.6 ? C13 C12 H12 108.6 ? C11 C12 H12 108.6 ? C12 N3 H3A 109.5 ? C12 N3 H3B 109.5 ? H3A N3 H3B 109.5 ? C12 N3 H3C 109.5 ? H3A N3 H3C 109.5 ? H3B N3 H3C 109.5 ? C12 C13 C14 112.8(6) ? C12 C13 H13A 109.0 ? C14 C13 H13A 109.0 ? C12 C13 H13B 109.0 ? C14 C13 H13B 109.0 ? H13A C13 H13B 107.8 ? C15 C14 C13 110.2(6) ? C15 C14 H14A 109.6 ? C13 C14 H14A 109.6 ? C15 C14 H14B 109.6 ? C13 C14 H14B 109.6 ? H14A C14 H14B 108.1 ? N4 C15 C14 113.9(7) ? N4 C15 H15A 108.8 ? C14 C15 H15A 108.8 ? N4 C15 H15B 108.8 ? C14 C15 H15B 108.8 ? H15A C15 H15B 107.7 ? C16 N4 C15 125.3(6) ? C16 N4 H4 117.4 ? C15 N4 H4 117.4 ? N4 C16 N6 122.5(6) yes N4 C16 N5 119.4(6) yes N6 C16 N5 118.0(6) yes C16 N5 H5A 120.0 ? C16 N5 H5B 120.0 ? H5A N5 H5B 120.0 ? C16 N6 H6A 120.0 ? C16 N6 H6B 120.0 ? H6A N6 H6B 120.0 ? loop_ _geom_bond_atom_site_label_1 _geom_bond_atom_site_label_2 _geom_bond_site_symmetry_2 _geom_bond_distance _geom_bond_publ_flag N1 O3 . 1.222(8) ? N1 O2 . 1.246(8) ? N1 O1 . 1.262(7) ? N2 O6 . 1.221(9) ? N2 O5 . 1.246(8) ? N2 O4 . 1.254(10) ? O1A C11 . 1.201(9) yes O1B C11 . 1.320(8) yes O1B H1B . .8200 ? C11 C12 . 1.520(10) ? C12 N3 . 1.493(10) ? C12 C13 . 1.517(11) ? C12 H12 . .98 ? N3 H3A . .89 ? N3 H3B . .89 ? N3 H3C . .89 ? C13 C14 . 1.518(9) ? C13 H13A . .97 ? C13 H13B . .97 ? C14 C15 . 1.512(11) ? C14 H14A . .97 ? C14 H14B . .97 ? C15 N4 . 1.465(9) ? C15 H15A . .97 ? C15 H15B . .97 ? N4 C16 . 1.296(9) yes N4 H4 . .86 ? C16 N6 . 1.308(9) yes C16 N5 . 1.336(9) yes N5 H5A . .86 ? N5 H5B . .86 ? N6 H6A . .86 ? N6 H6B . .86 ? loop_ _geom_hbond_atom_site_label_D _geom_hbond_atom_site_label_H _geom_hbond_atom_site_label_A _geom_hbond_site_symmetry_A _geom_hbond_distance_DH _geom_hbond_distance_HA _geom_hbond_distance_DA _geom_hbond_angle_DHA O1B H1B O2 2_656 .82 1.85 2.653(7) 166 N3 H3A O1 . .89 2.08 2.950(8) 165 N3 H3B O5 . .89 1.94 2.823(9) 170 N3 H3C O5 2_646 .89 2.00 2.855(9) 161 N3 H3C O4 2_646 .89 2.49 3.212(9) 139 N4 H4 O3 2_657 .86 2.22 3.010(8) 153 N4 H4 O2 2_657 .86 2.36 3.138(8) 151 N5 H5A O2 2_657 .86 2.34 3.086(9) 146 N5 H5B O1 2_557 .86 2.17 3.022(8) 173 N6 H6A O4 1_455 .86 2.18 2.998(9) 158 N6 H6B O3 2_557 .86 2.10 2.957(9) 177 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_publ_flag O1A C11 C12 N3 152.9(9) ? O1B C11 C12 N3 -29.7(10) yes O1A C11 C12 C13 -84.6(10) ? O1B C11 C12 C13 92.8(9) ? N3 C12 C13 C14 -62.5(8) yes C11 C12 C13 C14 175.3(6) ? C12 C13 C14 C15 -168.6(6) yes C13 C14 C15 N4 178.0(6) yes C14 C15 N4 C16 -92.9(10) yes C15 N4 C16 N6 6.6(14) yes C15 N4 C16 N5 -172.6(8) yes loop_ _cod_related_entry_id _cod_related_entry_database _cod_related_entry_code 1 PubChem 139064900