#------------------------------------------------------------------------------ #$Date: 2017-10-13 03:48:21 +0300 (Fri, 13 Oct 2017) $ #$Revision: 201957 $ #$URL: file:///home/coder/svn-repositories/cod/cif/2/01/17/2011739.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_2011739 loop_ _publ_author_name 'Lyakhov, Alexander S.' 'Gaponik, Pavel N.' 'Voitekhovich, Sergei V.' _publ_section_title ; 1,5-Diamino-1H-1,2,3,4-tetrazole ; _journal_issue 2 _journal_name_full 'Acta Crystallographica Section C' _journal_page_first 185 _journal_page_last 186 _journal_paper_doi 10.1107/S010827010001622X _journal_volume 57 _journal_year 2001 _chemical_formula_moiety 'C H4 N6' _chemical_formula_sum 'C H4 N6' _chemical_formula_weight 100.10 _chemical_name_common ' 1,5-diaminotetrazole' _chemical_name_systematic ; 1,5-diaminotetrazole ; _space_group_IT_number 14 _symmetry_cell_setting monoclinic _symmetry_space_group_name_Hall '-P 2ybc' _symmetry_space_group_name_H-M 'P 1 21/c 1' _audit_creation_method SHELXL-97 _cell_angle_alpha 90.00 _cell_angle_beta 107.250(10) _cell_angle_gamma 90.00 _cell_formula_units_Z 4 _cell_length_a 6.7800(10) _cell_length_b 6.1120(10) _cell_length_c 10.694(2) _cell_measurement_reflns_used 25 _cell_measurement_temperature 293(2) _cell_measurement_theta_max 23.7 _cell_measurement_theta_min 21.0 _cell_volume 423.22(12) _computing_cell_refinement 'Nicolet R3m Software' _computing_data_collection 'Nicolet R3m Software (Nicolet, 1980)' _computing_data_reduction 'Nicolet R3m Software' _computing_molecular_graphics 'Ortep-III for Windows (Farrugia, 1997)' _computing_publication_material SHELX97 _computing_structure_refinement 'SHELXL97 (Sheldrick, 1997)' _computing_structure_solution 'SHELXS97 (Sheldrick, 1990)' _diffrn_ambient_temperature 293(2) _diffrn_measured_fraction_theta_full 1.000 _diffrn_measured_fraction_theta_max 1.000 _diffrn_measurement_device_type 'Nicolet R3m four-circle diffractometer' _diffrn_measurement_method \w/2\q _diffrn_radiation_monochromator graphite _diffrn_radiation_source 'fine-focus sealed tube' _diffrn_radiation_type MoK\a _diffrn_radiation_wavelength .71069 _diffrn_reflns_av_R_equivalents .0197 _diffrn_reflns_av_sigmaI/netI .0149 _diffrn_reflns_limit_h_max 9 _diffrn_reflns_limit_h_min 0 _diffrn_reflns_limit_k_max 8 _diffrn_reflns_limit_k_min 0 _diffrn_reflns_limit_l_max 14 _diffrn_reflns_limit_l_min -15 _diffrn_reflns_number 1378 _diffrn_reflns_theta_full 30.05 _diffrn_reflns_theta_max 30.05 _diffrn_reflns_theta_min 3.15 _diffrn_standards_decay_% 3.472 _diffrn_standards_interval_count 100 _diffrn_standards_number 3 _exptl_absorpt_coefficient_mu .124 _exptl_absorpt_correction_type none _exptl_crystal_colour colourless _exptl_crystal_density_diffrn 1.571 _exptl_crystal_density_method 'not measured' _exptl_crystal_description prism _exptl_crystal_F_000 208 _exptl_crystal_size_max .56 _exptl_crystal_size_mid .48 _exptl_crystal_size_min .26 _refine_diff_density_max .264 _refine_diff_density_min -.354 _refine_ls_extinction_method none _refine_ls_goodness_of_fit_ref 1.077 _refine_ls_hydrogen_treatment refall _refine_ls_matrix_type full _refine_ls_number_parameters 80 _refine_ls_number_reflns 1239 _refine_ls_number_restraints 0 _refine_ls_restrained_S_all 1.077 _refine_ls_R_factor_all .0459 _refine_ls_R_factor_gt .0408 _refine_ls_shift/su_max .001 _refine_ls_shift/su_mean .000 _refine_ls_structure_factor_coef Fsqd _refine_ls_weighting_details 'calc w = 1/[\s^2^(Fo^2^)+(0.0884P)^2^+0.0322P] where P=(Fo^2^+2Fc^2^)/3' _refine_ls_weighting_scheme calc _refine_ls_wR_factor_ref .1316 _reflns_number_gt 1069 _reflns_number_total 1239 _reflns_threshold_expression I>2\s(I) _cod_data_source_file av1058.cif _cod_data_source_block I _cod_original_cell_volume 423.20(10) _cod_original_sg_symbol_H-M 'P 21/c' _cod_database_code 2011739 _cod_database_fobs_code 2011739 loop_ _symmetry_equiv_pos_as_xyz 'x, y, z' '-x, y+1/2, -z+1/2' '-x, -y, -z' '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_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 .70568(13) .18350(14) .43618(7) .0308(2) Uani d . 1 . . N N2 .69412(15) .40275(16) .41203(9) .0394(3) Uani d . 1 . . N N3 .77516(15) .49478(15) .52286(9) .0418(3) Uani d . 1 . . N N4 .84106(15) .34528(14) .62148(8) .0361(3) Uani d . 1 . . N C5 .79648(14) .15085(16) .56482(8) .0285(2) Uani d . 1 . . C N5 .63818(17) .02231(16) .34251(8) .0399(3) Uani d . 1 . . N N6 .82467(16) -.04594(16) .62126(9) .0417(3) Uani d . 1 . . N H5A .501(3) .040(3) .3075(16) .052(4) Uiso d . 1 . . H H5B .697(2) .052(3) .2778(16) .057(4) Uiso d . 1 . . H H6A .912(3) -.057(3) .7081(18) .063(5) Uiso d . 1 . . H H6B .804(2) -.162(3) .5706(16) .048(4) Uiso d . 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 .0385(4) .0283(4) .0209(4) -.0004(3) .0016(3) -.0001(3) N2 .0522(5) .0296(5) .0299(4) .0007(4) .0025(4) .0046(3) N3 .0583(6) .0282(5) .0332(5) -.0005(4) .0049(4) .0011(3) N4 .0500(5) .0274(4) .0257(4) -.0021(3) .0034(4) -.0027(3) C5 .0334(4) .0277(5) .0209(4) .0005(3) .0025(3) -.0008(3) N5 .0516(6) .0377(5) .0244(4) -.0069(4) .0020(4) -.0072(3) N6 .0613(6) .0272(5) .0267(4) .0019(4) -.0022(4) .0020(3) 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' 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 C5 N1 N2 108.84(8) yes C5 N1 N5 126.02(9) yes N2 N1 N5 125.13(8) yes N3 N2 N1 105.79(8) yes N2 N3 N4 111.92(9) yes C5 N4 N3 105.56(8) yes N4 C5 N6 128.17(8) yes N4 C5 N1 107.90(8) yes N6 C5 N1 123.87(9) yes N1 N5 H5A 107.0(10) yes N1 N5 H5B 107.0(10) yes H5A N5 H5B 107.0(10) yes C5 N6 H6A 118.0(10) yes C5 N6 H6B 118.0(10) yes H6A N6 H6B 119.0(10) yes 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 C5 . 1.3450(10) yes N1 N2 . 1.3630(10) yes N1 N5 . 1.3830(10) yes N2 N3 . 1.2790(10) yes N3 N4 . 1.3670(10) yes N4 C5 . 1.3270(10) yes C5 N6 . 1.3340(10) yes N5 H5A . .90(2) ? N5 H5B . .91(2) ? N6 H6A . .94(2) ? N6 H6B . .88(2) ? 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 N5 H5A N2 2_645 .90(2) 2.48(2) 3.0630(10) 123.0(10) N5 H5A N6 3_656 .90(2) 2.540(10) 3.277(2) 139.0(10) N5 H5B N4 4_565 .91(2) 2.26(2) 3.172(2) 175.0(10) N6 H6A N4 2_746 .94(2) 2.16(2) 3.0740(10) 162.0(10) N6 H6B N3 1_545 .88(2) 2.15(2) 2.982(2) 157(2) 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 C5 N1 N2 N3 -.09(12) no N5 N1 N2 N3 -178.95(10) no N1 N2 N3 N4 -.09(12) no N2 N3 N4 C5 .24(12) no N3 N4 C5 N6 -177.49(10) no N3 N4 C5 N1 -.28(12) no N2 N1 C5 N4 .24(12) no N5 N1 C5 N4 179.08(9) no N2 N1 C5 N6 177.59(10) no N5 N1 C5 N6 -3.56(18) no loop_ _cod_related_entry_id _cod_related_entry_database _cod_related_entry_code 1 ChemSpider 272173