#------------------------------------------------------------------------------ #$Date: 2025-08-18 23:52:38 +0100 (Mon, 18 Aug 2025) $ #$Revision: 301791 $ #$URL: svn://www.crystallography.net/cod/cif/2/00/05/2000558.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_2000558 loop_ _publ_author_name 'Meetsma, A.' 'van Aken, E.' 'Wynberg, H.' _publ_section_title ; Structure of a bicyclic guanidinium nitrite salt ; _journal_issue 10 _journal_name_full 'Acta Crystallographica Section C' _journal_page_first 1874 _journal_page_last 1876 _journal_paper_doi 10.1107/S0108270192002282 _journal_volume 48 _journal_year 1992 _chemical_formula_analytical ' C7 H14 N4 O2 ' _chemical_formula_moiety ' C7 H14 N3,N1 O2 ' _chemical_formula_sum 'C7 H14 N4 O2' _chemical_formula_weight 186.21 _space_group_crystal_system monoclinic _space_group_IT_number 14 _space_group_name_Hall '-P 2ybc' _space_group_name_H-M_alt 'P 1 21/c 1' _cell_angle_alpha 90.00 _cell_angle_beta 101.230(10) _cell_angle_gamma 90.00 _cell_formula_units_Z 4.00 _cell_length_a 6.6570(10) _cell_length_b 8.7420(10) _cell_length_c 15.8940(10) _cell_measurement_reflns_used 22 _cell_measurement_temperature 130 _cell_measurement_theta_max 19.18 _cell_measurement_theta_min 10.18 _cell_volume 907.25(18) _computing_data_collection CAD-4F _computing_molecular_graphics 'PLUTO (Meetsma)' _computing_publication_material 'XTAL (Hall & Stewart), PLATON (Spek)' _computing_structure_refinement 'CRYLSQ (Olthof-Hazekamp)' _computing_structure_solution 'SHELXS86 (Sheldrick)' _diffrn_ambient_temperature 130 _diffrn_measurement_device CAD-4F _diffrn_measurement_method omega/2theta _diffrn_radiation_monochromator graphite _diffrn_radiation_source 'standard Mo anode' _diffrn_radiation_type 'X-ray MoKalpha mean' _diffrn_radiation_wavelength 0.71073 _diffrn_reflns_limit_h_max 8 _diffrn_reflns_limit_h_min -8 _diffrn_reflns_limit_k_max 11 _diffrn_reflns_limit_k_min -1 _diffrn_reflns_limit_l_max 20 _diffrn_reflns_limit_l_min 0 _diffrn_reflns_number 2451 _diffrn_reflns_reduction_process ; Standard. Lp correction. ; _diffrn_reflns_theta_max 27.0 _diffrn_reflns_theta_min 1.31 _diffrn_standards_decay_% 0 _diffrn_standards_interval_count 180 _diffrn_standards_number 4 _exptl_absorpt_coefficient_mu 0.0961 _exptl_absorpt_correction_type 'not applied' _exptl_crystal_density_diffrn 1.3633 _exptl_crystal_description ; Large transparent multi-layer plate-shaped ; _exptl_crystal_F_000 400.0 _exptl_crystal_size_max 0.38 _exptl_crystal_size_mid 0.18 _exptl_crystal_size_min 0.13 _refine_diff_density_max 0.21 _refine_diff_density_min -0.24 _refine_ls_extinction_method 'not applied' _refine_ls_goodness_of_fit_obs 1.816 _refine_ls_hydrogen_treatment 'not refined' _refine_ls_matrix_type full _refine_ls_number_constraints 0 _refine_ls_number_parameters 174 _refine_ls_number_reflns 1268 _refine_ls_number_restraints 0 _refine_ls_R_factor_obs 0.043 _refine_ls_shift/esd_max 0.0406 _refine_ls_shift/esd_mean 0.0040 _refine_ls_structure_factor_coef F _refine_ls_weighting_details 'w = 1/sigma2(F)' _refine_ls_weighting_scheme calc _refine_ls_wR_factor_obs 0.035 _reflns_observed_criterion I>2.5sigma(I) _cod_data_source_file na0014.cif _cod_data_source_block 1 _cod_depositor_comments ; Updating space group information and adding the symmetry operation list. Antanas Vaitkus, 2018-06-15 The following automatic conversions were performed: '_refine_ls_matrix_type' tag value 'full-matrix' was replaced with 'full' value. Automatic conversion script Id: cif_fix_values 1646 2011-03-28 12:23:43Z adriana The following automatic conversions were performed: '_refine_ls_weighting_scheme' value '1/sigma2(F)' was changed to 'calc'. New tag '_refine_ls_weighting_details' was created. The value of the new tag was set to 'w = 1/sigma2(F)'. Automatic conversion script Id: cif_fix_values 3143 2015-03-26 13:38:13Z robertas ; _cod_original_cell_volume 907.24(18) _cod_original_sg_symbol_H-M ' P 21/c ' _cod_original_formula_sum ' C7 H14 N4 O2 ' _cod_database_code 2000558 loop_ _space_group_symop_id _space_group_symop_operation_xyz 1 x,y,z 2 -x,y+1/2,-z+1/2 3 -x,-y,-z 4 x,-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 _atom_site_thermal_displace_type _atom_site_calc_flag _atom_site_calc_attached_atom _atom_site_type_symbol O1 0.7786(2) 0.2070(2) 0.61690(10) 0.0324(6) Uani . . O O2 0.8786(2) 0.4177(2) 0.57310(10) 0.0283(6) Uani . . O N4 0.9150(3) 0.3060(2) 0.62230(10) 0.0237(6) Uani . . N N1 0.6004(3) 0.4099(2) 0.40710(10) 0.0225(6) Uani . . N N2 0.2906(2) 0.3051(2) 0.33890(10) 0.0181(6) Uani . . N N3 0.4359(3) 0.2364(2) 0.47830(10) 0.0233(7) Uani . . N C1 0.6088(4) 0.5173(3) 0.3383(2) 0.0244(8) Uani . . C C2 0.5008(4) 0.4477(3) 0.2545(2) 0.0257(9) Uani . . C C3 0.2858(4) 0.4007(3) 0.2624(2) 0.0220(9) Uani . . C C4 0.1078(3) 0.2115(3) 0.3409(2) 0.0246(9) Uani . . C C5 0.0740(4) 0.1937(3) 0.4314(2) 0.0264(8) Uani . . C C6 0.2672(4) 0.1378(3) 0.4888(2) 0.0266(9) Uani . . C C7 0.4398(3) 0.3185(3) 0.40810(10) 0.0177(7) Uani . . C H1 0.683(3) 0.417(3) 0.4517(14) 0.021(7) Uiso . N1 H H3 0.536(3) 0.238(3) 0.5197(15) 0.030(7) Uiso . N3 H H11 0.746(3) 0.539(3) 0.3382(13) 0.025(6) Uiso . C1 H H12 0.545(3) 0.618(3) 0.3492(14) 0.023(7) Uiso . C1 H H21 0.579(3) 0.355(3) 0.2368(15) 0.039(8) Uiso . C2 H H22 0.497(3) 0.516(3) 0.2081(14) 0.027(7) Uiso . C2 H H31 0.202(3) 0.493(3) 0.2652(13) 0.018(6) Uiso . C3 H H32 0.217(3) 0.343(3) 0.2115(15) 0.030(7) Uiso . C3 H H41 0.122(3) 0.107(3) 0.3157(14) 0.027(7) Uiso . C4 H H42 -0.011(3) 0.267(3) 0.3019(14) 0.032(7) Uiso . C4 H H51 0.033(3) 0.299(3) 0.4512(14) 0.030(7) Uiso . C5 H H52 -0.043(4) 0.120(3) 0.4312(15) 0.050(8) Uiso . C5 H H61 0.297(3) 0.032(3) 0.4765(15) 0.036(8) Uiso . C6 H H62 0.258(3) 0.136(3) 0.5514(16) 0.039(8) Uiso . C6 H loop_ _atom_type_symbol _atom_type_description _atom_type_scat_dispersion_real _atom_type_scat_dispersion_imag _atom_type_scat_source O Oxygen 0.008 0.006 'IT.4 Tab.2.2A 2.3.1' N Nitrogen 0.004 0.003 'IT.4 Tab.2.2A 2.3.1' C Carbon 0.002 0.002 'IT.4 Tab.2.2A 2.3.1' H Hydrogen 0.000 0.000 'IT.4 Tab.2.2C ' loop_ _diffrn_standard_refln_index_h _diffrn_standard_refln_index_k _diffrn_standard_refln_index_l 0 2 -4 -1 2 -1 -1 -2 1 -4 -4 -4 loop_ _cod_related_entry_id _cod_related_entry_database _cod_related_entry_code 1 PubChem 139053397