# Supplementary Material (ESI) for CrystEngComm # This journal is (c) The Royal Society of Chemistry 2010 data_New_Global_Publ_Block _journal_name_full CrystEngComm #TrackingRef '- 5-ATZ_Fujihisa_20100819.cif' _journal_coden_Cambridge 1350 _publ_contact_letter ? _publ_requested_category ? _publ_contact_author_fax ? _publ_contact_author_phone ? _publ_contact_author_email hiroshi.fujihisa@aist.go.jp #Added by publCIF _publ_section_related_literature ? # Added by publCIF - use a unique identifier for each data block #============================================================================== # SUBMISSION DETAILS _publ_contact_author_name 'Hiroshi Fujihisa' # Name of author for correspondence _publ_contact_author_address # Address of author for correspondence ; National Institute of Advanced Industrial Science and Technology (AIST), AIST Tsukuba Central 5, 1-1-1 Higashi, Tsukuba, Ibaraki 305-8565, Japan ; #============================================================================== # TITLE AND AUTHOR LIST _publ_section_title ; Crystal structure of anhydrous 5-aminotetrazole and its high-pressure behavior ; # The loop structure below should contain the names and addresses of all # authors, in the required order of publication. Repeat as necessary. # NB if using publCIF, the Author database tool might prove useful # (see the Tools menu in publCIF) loop_ _publ_author_name _publ_author_address _publ_author_footnote _publ_author_email H.Fujihisa ; National Institute of Advanced Industrial Science and Technology (AIST), AIST Tsukuba Central 5, 1-1-1 Higashi, Tsukuba, Ibaraki 305-8565, Japan ; . ; hiroshi.fujihisa@aist.go.jp ; K.Honda ; National Institute of Advanced Industrial Science and Technology (AIST), AIST Tsukuba Central 5, 1-1-1 Higashi, Tsukuba, Ibaraki 305-8565, Japan ; . ; kaz-honda@aist.go.jp ; S.Obata ; National Institute of Advanced Industrial Science and Technology (AIST), AIST Tsukuba Central 5, 1-1-1 Higashi, Tsukuba, Ibaraki 305-8565, Japan ; . ; obata.shigeaki@aist.go.jp ; H.Yamawaki ; National Institute of Advanced Industrial Science and Technology (AIST), AIST Tsukuba Central 5, 1-1-1 Higashi, Tsukuba, Ibaraki 305-8565, Japan ; . ; h.yamawaki@aist.go.jp ; S.Takeya ; National Institute of Advanced Industrial Science and Technology (AIST), AIST Tsukuba Central 5, 1-1-1 Higashi, Tsukuba, Ibaraki 305-8565, Japan ; . ; s.takeya@aist.go.jp ; Y.Gotoh ; National Institute of Advanced Industrial Science and Technology (AIST), AIST Tsukuba Central 5, 1-1-1 Higashi, Tsukuba, Ibaraki 305-8565, Japan ; . ; y-gotoh@aist.go.jp ; ; T.Matsunaga ; ; National Institute of Advanced Industrial Science and Technology (AIST), AIST Tsukuba Central 5, 1-1-1 Higashi, Tsukuba, Ibaraki 305-8565, Japan ; . ; t.matsunaga@aist.go.jp ; #============================================================================== # TEXT _publ_section_synopsis . _publ_section_abstract ; A powder x-ray diffraction and the DFT calculation successfully determined a crystal structure of 5-aminotetrazole and its pressure dependence. ; _publ_section_exptl_prep ; Ground the sample in a nitrogen gas atmosphere and mixed some paraffin oil ; _publ_section_exptl_refinement ; Rietveld refinement and DFT optimization ; #============================================================================== data_5-ATZ_1bar _database_code_depnum_ccdc_archive 'CCDC 780133' #TrackingRef '- 5-ATZ_Fujihisa_20100819.cif' _chemical_name_systematic 1H-5aminotetrazole _chemical_formula_iupac 'C H3 N5' _chemical_formula_moiety 'C H3 N5' _chemical_formula_sum 'C H3 N5' _chemical_formula_weight 85.07 _exptl_crystal_density_diffrn ? _exptl_crystal_description powder _exptl_crystal_colour white _exptl_crystal_F_000 176 _exptl_absorpt_coefficient_mu ? _exptl_absorpt_correction_type none _exptl_absorpt_process_details ? _diffrn_radiation_type 'Mo K\a' _diffrn_radiation_wavelength 0.71070 _diffrn_radiation_source 'fine-focus rotating anode' _diffrn_radiation_monochromator graphite _diffrn_measurement_method ? _diffrn_measurement_device_type Rigaku _diffrn_ambient_temperature 298 _audit_update_record ; 2010-08-19 # Formatted by publCIF ; _audit_creation_date 2010-08-17 _audit_creation_method 'Materials Studio' _symmetry_space_group_name_H-M 'P 21 21 21' _symmetry_Int_Tables_number 19 _symmetry_cell_setting orthorhombic _symmetry_space_group_name_Hall 'P 2ac 2ab' loop_ _symmetry_equiv_pos_as_xyz x,y,z -x+1/2,-y,z+1/2 -x,y+1/2,-z+1/2 x+1/2,-y+1/2,-z _cell_length_a 5.0900 _cell_length_b 3.6663 _cell_length_c 18.0741 _cell_angle_alpha 90.0000 _cell_angle_beta 90.0000 _cell_angle_gamma 90.0000 _cell_volume 337.29 _cell_formula_units_Z 4 _cell_measurement_reflns_used 28 _cell_measurement_theta_min 3.0 _cell_measurement_theta_max 40.0 _cell_measurement_temperature 298 _cell_special_details ? _refine_ls_number_parameters 6 _refine_ls_R_factor_gt ? _refine_ls_wR_factor_ref 0.0736 _refine_ls_goodness_of_fit_ref ? _refine_ls_extinction_method ? _refine_ls_extinction_coef ? loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_U_iso_or_equiv _atom_site_adp_type _atom_site_occupancy N4 N 0.36611 0.53169 0.33972 0.05070 Uiso 1.00 N3 N 0.26722 0.38625 0.40381 0.05070 Uiso 1.00 N2 N 0.45603 0.32037 0.45148 0.05070 Uiso 1.00 N1 N 0.68431 0.42622 0.41810 0.05070 Uiso 1.00 C5 C 0.62958 0.55803 0.34970 0.05070 Uiso 1.00 N6 N 0.80366 0.69128 0.30127 0.05070 Uiso 1.00 H7 H 0.86463 0.38200 0.44429 0.05070 Uiso 1.00 H9 H 0.73925 0.80737 0.25197 0.05070 Uiso 1.00 H8 H 1.00255 0.69219 0.31306 0.05070 Uiso 1.00 loop_ _geom_bond_atom_site_label_1 _geom_bond_atom_site_label_2 _geom_bond_distance _geom_bond_site_symmetry_2 N4 N3 1.371 . N4 C5 1.357 . N3 N2 1.313 . N2 N1 1.366 . N1 C5 1.356 . N1 H7 1.045 . C5 N6 1.338 . N6 H9 1.040 . N6 H8 1.035 . _chemical_name_common 1H-5aminotetrazole #============================================================================== data_5-ATZ_4.8GPa _database_code_depnum_ccdc_archive 'CCDC 790420' #TrackingRef '- 5-ATZ_Fujihisa_20100819.cif' _chemical_name_systematic 5-amino-1H-tetrazole _chemical_formula_iupac 'C H3 N5' _chemical_formula_moiety 'C H3 N5' _chemical_formula_sum 'C H3 N5' _chemical_formula_weight 85.07 _exptl_crystal_density_diffrn ? _exptl_crystal_description powder _exptl_crystal_colour white _exptl_crystal_F_000 176 _exptl_absorpt_coefficient_mu ? _exptl_absorpt_correction_type none _exptl_absorpt_process_details ? _diffrn_radiation_type 'Mo K\a' _diffrn_radiation_wavelength 0.71070 _diffrn_radiation_source 'fine-focus rotating anode' _diffrn_radiation_monochromator graphite _diffrn_measurement_method ? _diffrn_measurement_device_type Rigaku _diffrn_ambient_temperature 298 _audit_update_record ; 2010-08-19 # Formatted by publCIF ; _audit_creation_date 2010-08-17 _audit_creation_method 'Materials Studio' _symmetry_space_group_name_H-M 'P 21 21 21' _symmetry_Int_Tables_number 19 _symmetry_cell_setting orthorhombic _symmetry_space_group_name_Hall 'P 2ac 2ab' loop_ _symmetry_equiv_pos_as_xyz x,y,z -x+1/2,-y,z+1/2 -x,y+1/2,-z+1/2 x+1/2,-y+1/2,-z _cell_length_a 4.9624 _cell_length_b 3.2575 _cell_length_c 17.5375 _cell_angle_alpha 90.0000 _cell_angle_beta 90.0000 _cell_angle_gamma 90.0000 _cell_volume 283.5 _cell_formula_units_Z 4 _cell_measurement_reflns_used 28 _cell_measurement_theta_min 3.0 _cell_measurement_theta_max 40.0 _cell_measurement_temperature 298 _cell_special_details ? _refine_ls_number_parameters 6 _refine_ls_R_factor_gt ? _refine_ls_wR_factor_ref 0.017 _refine_ls_goodness_of_fit_ref ? _refine_ls_extinction_method ? _refine_ls_extinction_coef ? loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_U_iso_or_equiv _atom_site_adp_type _atom_site_occupancy N4 N 0.36232 0.63445 0.34347 0.05070 Uiso 1.00 N3 N 0.26590 0.47314 0.41012 0.05070 Uiso 1.00 N2 N 0.46349 0.39181 0.45746 0.05070 Uiso 1.00 N1 N 0.69466 0.50313 0.42116 0.05070 Uiso 1.00 C5 C 0.63338 0.65353 0.35141 0.05070 Uiso 1.00 N6 N 0.80902 0.79405 0.30016 0.05070 Uiso 1.00 H7 H 0.88553 0.44223 0.44430 0.05070 Uiso 1.00 H9 H 0.74117 0.91802 0.24887 0.05070 Uiso 1.00 H8 H 1.01327 0.80394 0.31257 0.05070 Uiso 1.00 loop_ _geom_bond_atom_site_label_1 _geom_bond_atom_site_label_2 _geom_bond_distance _geom_bond_site_symmetry_2 N4 N3 1.368 . N4 C5 1.354 . N3 N2 1.312 . N2 N1 1.361 . N1 C5 1.352 . N1 H7 1.049 . C5 N6 1.333 . N6 H9 1.042 . N6 H8 1.037 . #============================================================================== data_5-ATZ_11.6GPa _database_code_depnum_ccdc_archive 'CCDC 790421' #TrackingRef '- 5-ATZ_Fujihisa_20100819.cif' _chemical_name_systematic 5-amino-1H-tetrazole _chemical_formula_iupac 'C H3 N5' _chemical_formula_moiety 'C H3 N5' _chemical_formula_sum 'C H3 N5' _chemical_formula_weight 85.07 _exptl_crystal_density_diffrn ? _exptl_crystal_description powder _exptl_crystal_colour white _exptl_crystal_F_000 176 _exptl_absorpt_coefficient_mu ? _exptl_absorpt_correction_type none _exptl_absorpt_process_details ? _diffrn_radiation_type 'Mo K\a' _diffrn_radiation_wavelength 0.71070 _diffrn_radiation_source 'fine-focus rotating anode' _diffrn_radiation_monochromator graphite _diffrn_measurement_method ? _diffrn_measurement_device_type Rigaku _diffrn_ambient_temperature 298 _audit_update_record ; 2010-08-19 # Formatted by publCIF ; _audit_creation_date 2010-08-19 _audit_creation_method 'Materials Studio' _symmetry_space_group_name_H-M 'P 21 21 21' _symmetry_Int_Tables_number 19 _symmetry_cell_setting orthorhombic _symmetry_space_group_name_Hall 'P 2ac 2ab' loop_ _symmetry_equiv_pos_as_xyz x,y,z -x+1/2,-y,z+1/2 -x,y+1/2,-z+1/2 x+1/2,-y+1/2,-z _cell_length_a 4.8628 _cell_length_b 3.0809 _cell_length_c 17.2703 _cell_angle_alpha 90.0000 _cell_angle_beta 90.0000 _cell_angle_gamma 90.0000 _cell_volume 258.7 _cell_formula_units_Z 4 _cell_measurement_reflns_used 28 _cell_measurement_theta_min 3.0 _cell_measurement_theta_max 40.0 _cell_measurement_temperature 298 _cell_special_details ? _refine_ls_number_parameters 6 _refine_ls_R_factor_gt ? _refine_ls_wR_factor_ref 0.006 _refine_ls_goodness_of_fit_ref ? _refine_ls_extinction_method ? _refine_ls_extinction_coef ? loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_U_iso_or_equiv _atom_site_adp_type _atom_site_occupancy N4 N 0.35647 0.67444 0.34526 0.05070 Uiso 1.00 N3 N 0.26348 0.50628 0.41354 0.05070 Uiso 1.00 N2 N 0.46848 0.41891 0.46022 0.05070 Uiso 1.00 N1 N 0.70071 0.53179 0.42169 0.05070 Uiso 1.00 C5 C 0.63313 0.69032 0.35140 0.05070 Uiso 1.00 N6 N 0.80940 0.83205 0.29839 0.05070 Uiso 1.00 H7 H 0.90087 0.47212 0.44269 0.05070 Uiso 1.00 H9 H 0.73944 0.95955 0.24608 0.05070 Uiso 1.00 H8 H 1.01810 0.84611 0.31105 0.05070 Uiso 1.00 loop_ _geom_bond_atom_site_label_1 _geom_bond_atom_site_label_2 _geom_bond_distance _geom_bond_site_symmetry_2 N4 N3 1.365 . N4 C5 1.350 . N3 N2 1.310 . N2 N1 1.356 . N1 C5 1.349 . N1 H7 1.055 . C5 N6 1.328 . N6 H9 1.042 . N6 H8 1.039 .