#------------------------------------------------------------------------------ #$Date: 2017-10-13 07:09:21 +0100 (Fri, 13 Oct 2017) $ #$Revision: 201973 $ #$URL: svn://www.crystallography.net/cod/cif/2/20/23/2202353.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_2202353 loop_ _publ_author_name 'Ritchie, Lyndsey K.' 'Harrison, William T. A.' _publ_section_title ; 1-Carbamoylguanidinium hydrogenselenite ; _journal_issue 9 _journal_name_full 'Acta Crystallographica Section E' _journal_page_first o1296 _journal_page_last o1298 _journal_paper_doi 10.1107/S1600536803017380 _journal_volume 59 _journal_year 2003 _chemical_formula_iupac 'C2 H7 N4 O 1+, H Se O3 1-' _chemical_formula_moiety 'C2 H7 N4 O 1+, H Se O3 1-' _chemical_formula_sum 'C2 H8 N4 O4 Se' _chemical_formula_weight 231.08 _chemical_name_common 'guanylurea selenite' _chemical_name_systematic ? _space_group_IT_number 2 _symmetry_cell_setting triclinic _symmetry_space_group_name_Hall '-P 1' _symmetry_space_group_name_H-M 'P -1' _atom_sites_solution_hydrogens 'geom (O-H) and calc (N-H)' _atom_sites_solution_primary direct _atom_sites_solution_secondary difmap _audit_creation_method SHELXL-97 _cell_angle_alpha 63.0210(10) _cell_angle_beta 81.4140(10) _cell_angle_gamma 72.2000(10) _cell_formula_units_Z 2 _cell_length_a 6.7643(4) _cell_length_b 7.9045(5) _cell_length_c 8.2612(5) _cell_measurement_reflns_used 2368 _cell_measurement_temperature 293(2) _cell_measurement_theta_max 32.45 _cell_measurement_theta_min 2.77 _cell_volume 374.77(4) _computing_cell_refinement 'SAINT (Bruker, 1999)' _computing_data_collection 'SMART (Bruker, 1999)' _computing_data_reduction SAINT _computing_molecular_graphics 'ORTEP-3 (Farrugia, 1997) and ATOMS (Shape Software, 1999)' _computing_publication_material SHELXL97 _computing_structure_refinement SHELXL97 _computing_structure_solution 'SHELXS97 (Sheldrick, 1997)' _diffrn_ambient_temperature 293(2) _diffrn_measured_fraction_theta_full 0.956 _diffrn_measured_fraction_theta_max 0.956 _diffrn_measurement_device_type 'Bruker SMART1000 CCD' _diffrn_measurement_method \w _diffrn_radiation_monochromator graphite _diffrn_radiation_source 'fine-focus sealed tube' _diffrn_radiation_type MoK\a _diffrn_radiation_wavelength 0.71073 _diffrn_reflns_av_R_equivalents 0.0156 _diffrn_reflns_av_sigmaI/netI 0.0281 _diffrn_reflns_limit_h_max 10 _diffrn_reflns_limit_h_min -10 _diffrn_reflns_limit_k_max 7 _diffrn_reflns_limit_k_min -11 _diffrn_reflns_limit_l_max 12 _diffrn_reflns_limit_l_min -12 _diffrn_reflns_number 3843 _diffrn_reflns_theta_full 32.48 _diffrn_reflns_theta_max 32.48 _diffrn_reflns_theta_min 2.77 _diffrn_standards_decay_% 0 _exptl_absorpt_coefficient_mu 4.988 _exptl_absorpt_correction_T_max 0.224 _exptl_absorpt_correction_T_min 0.143 _exptl_absorpt_correction_type multi-scan _exptl_absorpt_process_details '(SADABS; Bruker, 1999)' _exptl_crystal_colour colourless _exptl_crystal_density_diffrn 2.048 _exptl_crystal_density_method 'not measured' _exptl_crystal_description block _exptl_crystal_F_000 228 _exptl_crystal_size_max 0.45 _exptl_crystal_size_mid 0.35 _exptl_crystal_size_min 0.30 _refine_diff_density_max 0.998 _refine_diff_density_min -0.659 _refine_ls_extinction_method none _refine_ls_goodness_of_fit_ref 1.008 _refine_ls_hydrogen_treatment constr _refine_ls_matrix_type full _refine_ls_number_parameters 100 _refine_ls_number_reflns 2591 _refine_ls_number_restraints 0 _refine_ls_restrained_S_all 1.008 _refine_ls_R_factor_all 0.0368 _refine_ls_R_factor_gt 0.0309 _refine_ls_shift/su_max 0.001 _refine_ls_shift/su_mean 0.000 _refine_ls_structure_factor_coef Fsqd _refine_ls_weighting_details 'calc w = 1/[\s^2^(Fo^2^)+(0.0491P)^2^] where P = (Fo^2^+2Fc^2^)/3' _refine_ls_weighting_scheme calc _refine_ls_wR_factor_gt 0.0760 _refine_ls_wR_factor_ref 0.0778 _reflns_number_gt 2259 _reflns_number_total 2591 _reflns_threshold_expression I>2\s(I) _cod_data_source_file bt6323.cif _cod_data_source_block I _cod_database_code 2202353 _cod_database_fobs_code 2202353 loop_ _symmetry_equiv_pos_as_xyz 'x, y, z' '-x, -y, -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 Se1 0.46138(3) 0.22877(3) 0.59621(3) 0.02838(8) Uani d . 1 . . Se O1 0.5058(3) 0.3655(3) 0.3802(2) 0.0374(4) Uani d . 1 . . O O2 0.2742(3) 0.1347(2) 0.5863(2) 0.0370(3) Uani d . 1 . . O O3 0.6765(3) 0.0192(3) 0.6524(3) 0.0456(4) Uani d . 1 . . O H8 0.6887 -0.0448 0.5726 0.055 Uiso d R 1 . . H O4 -0.1792(2) 0.6594(3) 0.0737(2) 0.0421(4) Uani d . 1 . . O N1 -0.0675(3) 0.4162(3) 0.3471(3) 0.0375(4) Uani d . 1 . . N H1 -0.1853 0.3888 0.3756 0.045 Uiso calc R 1 . . H H2 0.0334 0.3503 0.4224 0.045 Uiso calc R 1 . . H N2 0.1542(3) 0.5944(3) 0.1572(2) 0.0311(4) Uani d . 1 . . N H3 0.2431 0.5226 0.2430 0.037 Uiso calc R 1 . . H N3 0.0864(3) 0.8605(3) -0.1300(3) 0.0370(4) Uani d . 1 . . N H4 0.1293 0.9478 -0.2251 0.044 Uiso calc R 1 . . H H5 -0.0406 0.8570 -0.1221 0.044 Uiso calc R 1 . . H N4 0.4101(3) 0.7369(3) -0.0081(3) 0.0414(5) Uani d . 1 . . N H6 0.4543 0.8237 -0.1026 0.050 Uiso calc R 1 . . H H7 0.4931 0.6526 0.0797 0.050 Uiso calc R 1 . . H C1 0.2143(3) 0.7331(3) 0.0024(3) 0.0282(4) Uani d . 1 . . C C2 -0.0415(3) 0.5601(3) 0.1869(3) 0.0294(4) Uani d . 1 . . C 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 Se1 0.03106(12) 0.02730(11) 0.02449(11) -0.01114(8) -0.00084(7) -0.00710(8) O1 0.0357(8) 0.0368(9) 0.0298(8) -0.0181(7) -0.0015(6) -0.0006(6) O2 0.0345(8) 0.0369(8) 0.0381(8) -0.0193(7) 0.0035(6) -0.0101(7) O3 0.0421(10) 0.0418(10) 0.0448(10) 0.0037(8) -0.0196(8) -0.0158(8) O4 0.0246(7) 0.0523(11) 0.0352(8) -0.0151(7) -0.0062(6) -0.0024(8) N1 0.0312(9) 0.0384(10) 0.0322(9) -0.0159(8) -0.0016(7) -0.0019(8) N2 0.0226(8) 0.0364(10) 0.0249(8) -0.0104(7) -0.0044(6) -0.0025(7) N3 0.0285(9) 0.0403(10) 0.0299(9) -0.0143(8) -0.0052(7) -0.0002(8) N4 0.0257(9) 0.0519(12) 0.0376(10) -0.0176(9) -0.0023(7) -0.0066(9) C1 0.0247(9) 0.0321(10) 0.0257(9) -0.0104(8) -0.0014(7) -0.0086(8) C2 0.0253(9) 0.0320(10) 0.0272(9) -0.0103(8) -0.0002(7) -0.0081(8) loop_ _atom_type_symbol _atom_type_description _atom_type_scat_dispersion_real _atom_type_scat_dispersion_imag _atom_type_scat_source C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' Se Se -0.0929 2.2259 '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 O1 Se1 O2 103.10(8) O1 Se1 O3 102.92(9) O2 Se1 O3 100.48(9) Se1 O3 H8 111.7 C2 N1 H1 120.0 C2 N1 H2 120.0 H1 N1 H2 120.0 C1 N2 C2 124.68(17) C1 N2 H3 117.7 C2 N2 H3 117.7 C1 N3 H4 120.0 C1 N3 H5 120.0 H4 N3 H5 120.0 C1 N4 H6 120.0 C1 N4 H7 120.0 H6 N4 H7 120.0 N3 C1 N4 120.6(2) N3 C1 N2 122.58(19) N4 C1 N2 116.81(19) O4 C2 N1 123.2(2) O4 C2 N2 121.83(19) N1 C2 N2 114.98(18) 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 Se1 O1 . 1.6523(15) yes Se1 O2 . 1.6807(16) yes Se1 O3 . 1.7626(17) yes O3 H8 . 0.9787 ? O4 C2 . 1.227(3) yes N1 C2 . 1.328(3) yes N1 H1 . 0.8600 ? N1 H2 . 0.8600 ? N2 C1 . 1.359(3) yes N2 C2 . 1.396(3) yes N2 H3 . 0.8600 ? N3 C1 . 1.308(3) yes N3 H4 . 0.8600 ? N3 H5 . 0.8600 ? N4 C1 . 1.323(3) yes N4 H6 . 0.8600 ? N4 H7 . 0.8600 ? 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 _geom_hbond_publ_flag O3 H8 O2 2_656 0.98 1.71 2.685(3) 173 yes N1 H1 O1 1_455 0.86 2.15 2.990(3) 167 yes N1 H2 O2 . 0.86 2.06 2.903(3) 165 yes N2 H3 O1 . 0.86 1.99 2.824(2) 163 yes N3 H4 O2 1_564 0.86 1.98 2.826(2) 169 yes N3 H5 O4 . 0.86 2.02 2.646(3) 129 yes N3 H5 O3 1_464 0.86 2.48 3.132(2) 133 yes N4 H6 O3 1_564 0.86 2.53 3.372(3) 165 yes N4 H7 O4 1_655 0.86 2.23 2.774(2) 122 yes N4 H7 O1 . 0.86 2.48 3.200(3) 142 yes loop_ _cod_related_entry_id _cod_related_entry_database _cod_related_entry_code 1 ChemSpider 30654703