#------------------------------------------------------------------------------ #$Date: 2012-02-03 17:16:24 +0000 (Fri, 03 Feb 2012) $ #$Revision: 32112 $ #$URL: svn://www.crystallography.net/cod/cif/2/00/60/2006099.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_2006099 loop_ _publ_author_name 'Goddard, Richard' 'Heinemann, Oliver' 'Kr\"uger, Carl' _publ_contact_author ; R. Goddard Max-Planck-Institut fur Kohlenforschung Kaiser-Wilhelm-Platz 1 D-45470 Mulheim an der Ruhr Germany ; _publ_section_title ; \a-1H-1,2,3,4-Tetrazole ; _journal_issue 5 _journal_name_full 'Acta Crystallographica Section C' _journal_page_first 590 _journal_page_last 592 _journal_volume 53 _journal_year 1997 _chemical_formula_sum 'C H2 N4' _chemical_formula_weight 70.07 _chemical_melting_point 438 _chemical_name_common tetrazole _chemical_name_systematic ; \a-1H-1,2,3,4-tetrazole ; _space_group_IT_number 1 _symmetry_cell_setting triclinic _symmetry_space_group_name_Hall 'P 1' _symmetry_space_group_name_H-M 'P 1' _cell_angle_alpha 107.03(2) _cell_angle_beta 107.23(2) _cell_angle_gamma 101.57(2) _cell_formula_units_Z 1 _cell_length_a 3.7250(10) _cell_length_b 4.7730(10) _cell_length_c 4.9360(10) _cell_measurement_reflns_used 25 _cell_measurement_temperature 293 _cell_measurement_theta_max 26.3 _cell_measurement_theta_min 2 _cell_volume 76.08(4) _computing_cell_refinement 'CAD4 EXPRESS Software' _computing_data_collection 'CAD4 EXPRESS Software (Enraf-Nonius, 1994)' _computing_data_reduction 'DATAP (Coppens, Leiserowitz & Rabinovich, 1965)' _computing_molecular_graphics 'ORTEPII (Johnson, 1976)' _computing_structure_refinement 'SHELXL93 (Sheldrick, 1993)' _computing_structure_solution 'SHELXS86 (Sheldrick, 1990)' _diffrn_ambient_temperature 293 _diffrn_measurement_device 'Enraf-Nonius CAD4' _diffrn_measurement_method '\w-2\q scan' _diffrn_radiation_monochromator graphite _diffrn_radiation_source 'fine-focus sealed tube' _diffrn_radiation_type MoK\a _diffrn_radiation_wavelength 0.71069 _diffrn_reflns_av_R_equivalents 0.01 _diffrn_reflns_av_sigmaI/netI 0.0348 _diffrn_reflns_limit_h_max 4 _diffrn_reflns_limit_h_min -4 _diffrn_reflns_limit_k_max 6 _diffrn_reflns_limit_k_min -6 _diffrn_reflns_limit_l_max 6 _diffrn_reflns_limit_l_min -6 _diffrn_reflns_number 774 _diffrn_reflns_theta_max 27.4 _diffrn_reflns_theta_min 4.67 _diffrn_standards_decay_% 0.0 _diffrn_standards_interval_time 30 _diffrn_standards_number 3 _exptl_absorpt_coefficient_mu 0.120 _exptl_absorpt_correction_type none _exptl_crystal_colour colourless _exptl_crystal_density_diffrn 1.529 _exptl_crystal_density_meas none _exptl_crystal_description prism _exptl_crystal_F_000 36 _exptl_crystal_size_max 0.30 _exptl_crystal_size_mid 0.18 _exptl_crystal_size_min 0.17 _refine_diff_density_max 0.12 _refine_diff_density_min -0.27 _refine_ls_abs_structure_details 'Flack (1983)' _refine_ls_abs_structure_Flack -1(4) _refine_ls_extinction_method none _refine_ls_goodness_of_fit_all 1.111 _refine_ls_goodness_of_fit_obs 1.12 _refine_ls_hydrogen_treatment 'H atoms refined freely' _refine_ls_matrix_type full _refine_ls_number_parameters 54 _refine_ls_number_reflns 690 _refine_ls_number_restraints 3 _refine_ls_restrained_S_all 1.109 _refine_ls_restrained_S_obs 1.115 _refine_ls_R_factor_all 0.0436 _refine_ls_R_factor_obs .042 _refine_ls_shift/esd_max 0.000 _refine_ls_shift/esd_mean 0.000 _refine_ls_structure_factor_coef Fsqd _refine_ls_weighting_scheme 'calc w = 1/[\s^2^(Fo^2^)+(0.0705P)^2^] where P=(Fo^2^+2Fc^2^)/3' _refine_ls_wR_factor_all 0.1010 _refine_ls_wR_factor_obs .099 _reflns_number_observed 661 _reflns_number_total 690 _reflns_observed_criterion >2sigma(I) _[local]_cod_data_source_file cf1151.cif _[local]_cod_data_source_block 2383 _[local]_cod_cif_authors_sg_H-M P1 _cod_original_cell_volume 76.09(3) _cod_database_code 2006099 loop_ _symmetry_equiv_pos_as_xyz '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_thermal_displace_type _atom_site_calc_flag _atom_site_refinement_flags _atom_site_occupancy _atom_site_disorder_group _atom_site_type_symbol C5 -.0210(5) -.0582(4) .5320(4) .0432(4) Uani d . 1 . C N1 .1301(4) .1086(3) .8255(3) .0445(4) Uani d . 1 . N N2 .3687(5) .3823(4) .8753(4) .0561(5) Uani d . 1 . N N3 .3573(5) .3769(4) .6090(4) .0546(5) Uani d . 1 . N N4 .1155(4) .1037(4) .3888(4) .0475(4) Uani d . 1 . N H5 -.199(10) -.241(10) .439(10) .077(10) Uiso d . 1 . H H1 .078(9) .064(9) .958(10) .082(10) 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 C5 .0538(9) .0418(9) .0354(9) .0037(7) .0206(7) .0205(7) N1 .0572(8) .0458(8) .0349(8) .0050(6) .0232(6) .0231(6) N2 .0680(11) .0490(9) .0405(9) -.0006(8) .0203(8) .0148(8) N3 .0681(10) .0509(10) .0487(11) .0040(8) .0282(8) .0278(8) N4 .0616(8) .0524(8) .0341(7) .0083(6) .0240(6) .0245(6) 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 C5 N1 . 1.308(2) y C5 N4 . 1.315(2) y C5 H5 . .88(4) y N1 N2 . 1.332(2) y N1 H1 . .81(5) y N2 N3 . 1.295(3) y N3 N4 . 1.346(3) y 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' 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 N1 C5 N4 108.8(2) y N1 C5 H5 127(3) y N4 C5 H5 124(3) y C5 N1 N2 109.2(2) y C5 N1 H1 127(3) y N2 N1 H1 123(3) y N3 N2 N1 106.0(2) y N2 N3 N4 110.5(2) y C5 N4 N3 105.5(2) y