#------------------------------------------------------------------------------ #$Date: 2025-08-19 07:12:48 +0100 (Tue, 19 Aug 2025) $ #$Revision: 301798 $ #$URL: svn://www.crystallography.net/cod/cif/2/01/22/2012281.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_2012281 loop_ _publ_author_name 'Lebrun, Nathalie' 'Mahe, Fabrice' 'Lamiot, Jocelyne' 'Foulon, Michel' 'Petit, Jean Claude' _publ_section_title ; A new crystalline phase of nitric acid dihydrate ; _journal_issue 10 _journal_name_full 'Acta Crystallographica Section C' _journal_page_first 1129 _journal_page_last 1131 _journal_paper_doi 10.1107/S0108270101010101 _journal_volume 57 _journal_year 2001 _chemical_formula_iupac 'H N O3 , 2H2 O' _chemical_formula_moiety 'N O3, H3 O, H2 O' _chemical_formula_sum 'H5 N O5' _chemical_formula_weight 99.05 _chemical_name_systematic 'Nitric acid dihydrate' _space_group_IT_number 14 _symmetry_cell_setting monoclinic _symmetry_space_group_name_Hall '-P 2yn' _symmetry_space_group_name_H-M 'P 1 21/n 1' _cell_angle_alpha 90 _cell_angle_beta 97.71(3) _cell_angle_gamma 90 _cell_formula_units_Z 8 _cell_length_a 9.674(3) _cell_length_b 12.920(4) _cell_length_c 6.484(3) _cell_measurement_reflns_used 25 _cell_measurement_temperature 225 _cell_measurement_theta_max 8 _cell_measurement_theta_min 3 _cell_volume 803.1(5) _computing_cell_refinement 'PW1100 software' _computing_data_collection 'PW1100 software (Philips, 19??)' _computing_data_reduction 'PW1100 software' _computing_molecular_graphics 'ORTEPIII (Burnett & Johnson, 1996)' _computing_structure_refinement 'SHELXL93 (Sheldrick, 1993)' _computing_structure_solution 'SHELXS86 (Sheldrick, 1985)' _diffrn_ambient_temperature 225 _diffrn_measured_fraction_theta_full 1.0 _diffrn_measured_fraction_theta_max .66 _diffrn_measurement_device_type 'Philips PW1100 four-circle' _diffrn_measurement_method \w/2\q _diffrn_radiation_monochromator graphite _diffrn_radiation_source 'fine-focus sealed tube' _diffrn_radiation_type MoKa _diffrn_radiation_wavelength .71069 _diffrn_reflns_av_R_equivalents 0 _diffrn_reflns_limit_h_max 9 _diffrn_reflns_limit_h_min -9 _diffrn_reflns_limit_k_max 12 _diffrn_reflns_limit_k_min 0 _diffrn_reflns_limit_l_max 6 _diffrn_reflns_limit_l_min 0 _diffrn_reflns_number 503 _diffrn_reflns_theta_full 15 _diffrn_reflns_theta_max 20 _diffrn_reflns_theta_min 2 _diffrn_standards_decay_% 11.5 _diffrn_standards_interval_time 60 _diffrn_standards_number 3 _exptl_absorpt_coefficient_mu .185 _exptl_absorpt_correction_type none _exptl_crystal_colour colourless _exptl_crystal_density_diffrn 1.638 _exptl_crystal_density_method none _exptl_crystal_description cylindrical _exptl_crystal_F_000 416 _exptl_crystal_size_rad unknown _refine_diff_density_max .14 _refine_diff_density_min -.15 _refine_ls_extinction_coef .009(3) _refine_ls_extinction_method 'SHELXL93 (Sheldrick, 1993)' _refine_ls_goodness_of_fit_all 1.133 _refine_ls_goodness_of_fit_ref 1.117 _refine_ls_hydrogen_treatment refall _refine_ls_matrix_type full _refine_ls_number_constraints 0 _refine_ls_number_parameters 140 _refine_ls_number_reflns 414 _refine_ls_number_restraints 3 _refine_ls_restrained_S_all 1.133 _refine_ls_R_factor_all .038 _refine_ls_R_factor_gt .031 _refine_ls_shift/su_max .001 _refine_ls_shift/su_mean .000 _refine_ls_structure_factor_coef Fsqd _refine_ls_weighting_details 'w = 1/[\s^2^(Fo^2^)+(0.0617P)^2^] where P=(Fo^2^+2Fc^2^)/3' _refine_ls_weighting_scheme calc _refine_ls_wR_factor_all .083 _refine_ls_wR_factor_ref .083 _reflns_number_gt 414 _reflns_number_total 467 _reflns_threshold_expression I>3\s(I) _cod_data_source_file sk1488.cif _cod_data_source_block NAD _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. '_refine_ls_matrix_type' value 'Full' changed to 'full' 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_cell_volume 803.0(10) _cod_original_sg_symbol_H-M 'P 21/n' _cod_database_code 2012281 _cod_database_fobs_code 2012281 loop_ _symmetry_equiv_pos_as_xyz 'x, y, z' '-x+1/2, y+1/2, -z+1/2' '-x, -y, -z' 'x-1/2, -y-1/2, z-1/2' 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 NA .027(2) .018(2) .029(3) -.003(2) .007(2) -.007(3) O1A .0186(19) .0252(18) .055(3) .0038(12) -.0033(18) -.002(2) O2A .0277(17) .0149(17) .051(3) .0069(13) .0023(17) -.002(2) O3A .0270(18) .0238(19) .069(3) -.0053(15) .007(2) -.008(2) O4A .0221(16) .0243(19) .052(4) .0017(16) .005(2) .006(2) O5A .0274(18) .023(2) .026(3) -.0021(13) -.004(2) .002(2) NB .022(2) .023(3) .024(4) .001(2) .001(2) .001(2) O1B .0211(18) .0259(18) .042(3) .0020(13) .0119(18) -.0020(18) O2B .0283(17) .023(2) .054(3) .0092(14) .0075(18) -.003(2) O3B .0299(18) .029(2) .047(3) -.0066(15) .0065(19) .002(2) O4B .0291(18) .0262(19) .035(3) -.0013(14) .001(2) .002(2) O5B .030(2) .0273(18) .044(3) -.0039(15) .012(2) .001(2) loop_ _atom_site_label _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_U_iso_or_equiv _atom_site_thermal_displace_type _atom_site_calc_flag _atom_site_refinement_flags _atom_site_occupancy _atom_site_disorder_group _atom_site_type_symbol NA -.1046(4) .4615(3) .2011(6) .0240(13) Uani d . 1 . N O1A -.2333(3) .4701(2) .1371(5) .0304(12) Uani d . 1 . O O2A -.0548(3) .3712(2) .2277(5) .0314(12) Uani d . 1 . O O3A -.0312(3) .5375(2) .2344(6) .0401(12) Uani d . 1 . O O4A .2080(3) .3880(3) .3896(6) .0327(13) Uani d . 1 . O O5A .3732(3) .2385(2) .3409(6) .0261(13) Uani d . 1 . O NB .0952(4) .0813(3) .2027(7) .0232(11) Uani d . 1 . N O1B .2157(3) .0731(2) .1442(5) .0289(12) Uani d . 1 . O O2B .0487(3) .1701(2) .2239(5) .0352(13) Uani d . 1 . O O3B .0301(3) .0035(3) .2393(5) .0350(12) Uani d . 1 . O O4B -.1882(3) .1659(2) .3909(6) .0303(12) Uani d . 1 . O O5B -.3676(3) .2819(2) .2136(6) .0331(13) Uani d . 1 . O H1A .245(4) .459(4) .369(7) .051(10) Uiso d . 1 . H H2A .265(4) .338(3) .366(8) .053(10) Uiso d . 1 . H H3A .135(5) .384(4) .338(9) .062(11) Uiso d . 1 . H H4A .332(6) .194(4) .257(10) .074(11) Uiso d . 1 . H H5A .395(5) .217(4) .457(9) .042(9) Uiso d . 1 . H H1B -.218(5) .101(3) .381(9) .069(12) Uiso d . 1 . H H2B -.249(4) .207(3) .328(7) .050(10) Uiso d . 1 . H H3B -.114(4) .170(4) .344(8) .072(12) Uiso d . 1 . H H4B -.343(5) .343(4) .210(8) .046(7) Uiso d . 1 . H H5B -.440(5) .270(4) .262(9) .068(11) Uiso d . 1 . H loop_ _atom_type_symbol _atom_type_description _atom_type_scat_dispersion_real _atom_type_scat_dispersion_imag _atom_type_scat_source H H .0000 .0000 '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' N N .0061 .0033 '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 O2A NA O3A 121.2(3) yes O2A NA O1A 117.9(3) yes O3A NA O1A 120.9(3) yes H3A O4A H1A 111(3) yes H3A O4A H2A 117(3) yes H1A O4A H2A 114(3) yes H5A O5A H4A 114(3) yes O2B NB O3B 122.0(3) yes O2B NB O1B 117.8(3) yes O3B NB O1B 120.1(3) yes H3B O4B H2B 114(3) yes H3B O4B H1B 109(3) yes H2B O4B H1B 109(3) yes H4B O5B H5B 117(3) yes loop_ _geom_bond_atom_site_label_1 _geom_bond_atom_site_label_2 _geom_bond_distance _geom_bond_publ_flag NA O1A 1.263(4) yes NA O2A 1.265(4) yes NA O3A 1.214(4) yes O4A H1A 1.00(5) yes O4A H2A .88(5) yes O4A H3A .75(5) yes O5A H4A .86(4) yes O5A H5A .80(3) yes NB O1B 1.278(4) yes NB O2B 1.246(4) yes NB O3B 1.227(4) yes O4B H1B .89(3) yes O4B H2B .89(3) yes O4B H3B .82(3) yes O5B H4B .83(3) yes O5B H5B .82(3) yes loop_ _geom_hbond_atom_site_label_D _geom_hbond_atom_site_label_H _geom_hbond_atom_site_label_A _geom_hbond_site_symmetry_D _geom_hbond_site_symmetry_H _geom_hbond_site_symmetry_A _geom_hbond_distance_DH _geom_hbond_distance_HA _geom_hbond_distance_DA _geom_hbond_angle_DHA _geom_hbond_publ_flag O5B H4B O1A . . . .83(3) 2.04(5) 2.832(4) 159(5) yes O5A H4A O1B . . . .86(4) 2.00(6) 2.827(4) 162(7) yes O4A H3A O2A . . . .75(5) 1.88(5) 2.626(4) 176(4) yes O4B H3B O2B . . . .82(3) 1.85(4) 2.663(4) 175(5) yes O4B H2B O5B . . . .89(3) 1.57(4) 2.459(4) 178(5) yes O4A H2A O5A . . . .88(5) 1.68(4) 2.553(5) 175(4) yes O4B H1B O1A . . 2_445 .89(3) 1.75(4) 2.640(4) 177(4) yes O4A H1A O1B . . 2_555 1.00(5) 1.53(5) 2.522(5) 171(5) yes O5B H5B O5A . . 1_455 .82(3) 1.98(5) 2.800(4) 173(6) yes O5A H5A O2A 2_555 2_555 3_565 .80(3) 2.10(5) 2.884(5) 167(5) yes loop_ _cod_related_entry_id _cod_related_entry_database _cod_related_entry_code 1 PubChem 139058354