#------------------------------------------------------------------------------ #$Date: 2013-12-29 13:49:26 +0200 (Sun, 29 Dec 2013) $ #$Revision: 91935 $ #$URL: file:///home/coder/svn-repositories/cod/cif/4/50/69/4506960.cif $ #------------------------------------------------------------------------------ # # This file is available in the Crystallography Open Database (COD), # http://www.crystallography.net/ # # All data on this site have been placed in the public domain by the # contributors. # data_4506960 loop_ _publ_author_name 'Gu\'nka, Piotr A.' 'Dranka, Maciej' 'Piechota, Jacek' '\.Zukowska, Gra\.zyna Z.' 'Zalewska, Aldona' 'Zachara, Janusz' _publ_section_title ; As2O3Polymorphs: Theoretical Insight into Their Stability and Ammonia Templated Claudetite II Crystallization ; _journal_issue 11 _journal_name_full 'Crystal Growth & Design' _journal_page_first 5663 _journal_volume 12 _journal_year 2012 _chemical_formula_moiety 'As2 O3' _chemical_formula_sum 'As2 O3' _chemical_formula_weight 197.84 _chemical_name_common 'claudetite II' _chemical_name_systematic 'arsenic(III) oxide' _space_group_crystal_system monoclinic _space_group_IT_number 14 _space_group_name_Hall '-P 2yn' _space_group_name_H-M_alt 'P 1 21/n 1' _symmetry_space_group_name_Hall '-P 2yn' _symmetry_space_group_name_H-M 'P 1 21/n 1' _atom_sites_solution_primary iterative _atom_sites_solution_secondary difmap _audit_creation_date 2012-06-19 _audit_creation_method ; Olex2 1.2-beta (compiled 2012.05.09 svn.r2324, GUI svn.r4230) ; _cell_angle_alpha 90.00 _cell_angle_beta 101.831(18) _cell_angle_gamma 90.00 _cell_formula_units_Z 4 _cell_length_a 8.0131(14) _cell_length_b 4.5717(7) _cell_length_c 9.1154(15) _cell_measurement_reflns_used 1429 _cell_measurement_temperature 298.00(10) _cell_measurement_theta_max 29.2199 _cell_measurement_theta_min 3.7869 _cell_volume 326.84(10) _computing_cell_refinement ; CrysAlisPro, Agilent Technologies, Version 1.171.35.21 (release 20-01-2012 CrysAlis171 .NET) (compiled Jan 23 2012,18:06:46) ; _computing_data_collection ; CrysAlisPro, Agilent Technologies, Version 1.171.35.21 (release 20-01-2012 CrysAlis171 .NET) (compiled Jan 23 2012,18:06:46) ; _computing_data_reduction ; CrysAlisPro, Agilent Technologies, Version 1.171.35.21 (release 20-01-2012 CrysAlis171 .NET) (compiled Jan 23 2012,18:06:46) ; _computing_molecular_graphics ; O. V. Dolomanov, L. J. Bourhis, R. J. Gildea, J. A. K. Howard and H. Puschmann, OLEX2: a complete structure solution, refinement and analysis program. J. Appl. Cryst. (2009). 42, 339-341. ; _computing_publication_material ; O. V. Dolomanov, L. J. Bourhis, R. J. Gildea, J. A. K. Howard and H. Puschmann, OLEX2: a complete structure solution, refinement and analysis program. J. Appl. Cryst. (2009). 42, 339-341. ; _computing_structure_refinement ; SHELXL, G.M. Sheldrick, Acta Cryst. (2008). A64, 112-122 ; _computing_structure_solution ; olex2.solve (L.J. Bourhis, O.V. Dolomanov, R.J. Gildea, J.A.K. Howard, H. Puschmann, in preparation, 2011) ; _diffrn_ambient_temperature 298.00(10) _diffrn_detector_area_resol_mean 10.3347 _diffrn_measured_fraction_theta_full 0.992 _diffrn_measured_fraction_theta_max 0.992 _diffrn_measurement_details ; 1 omega -40.00 49.00 1.0000 8.5000 omega____ theta____ kappa____ phi______ frames - -11.5279 57.0000 -150.0000 89 2 omega -36.00 53.00 1.0000 8.5000 omega____ theta____ kappa____ phi______ frames - -11.5279 57.0000 90.0000 89 3 omega -100.00 -32.00 1.0000 8.5000 omega____ theta____ kappa____ phi______ frames - -11.5279 179.0000 -120.0000 68 4 omega -90.00 -63.00 1.0000 8.5000 omega____ theta____ kappa____ phi______ frames - -11.5279 -77.0000 -90.0000 27 5 omega -90.00 22.00 1.0000 8.5000 omega____ theta____ kappa____ phi______ frames - -11.5279 -77.0000 90.0000 112 ; _diffrn_measurement_device_type 'Xcalibur, Atlas, Gemini ultra' _diffrn_measurement_method '\w scans' _diffrn_orient_matrix_UB_11 -0.0897717000 _diffrn_orient_matrix_UB_12 -0.0176908000 _diffrn_orient_matrix_UB_13 -0.0204412000 _diffrn_orient_matrix_UB_21 0.0032016000 _diffrn_orient_matrix_UB_22 -0.0996805000 _diffrn_orient_matrix_UB_23 0.0600108000 _diffrn_orient_matrix_UB_31 -0.0109977000 _diffrn_orient_matrix_UB_32 0.1174181000 _diffrn_orient_matrix_UB_33 0.0480722000 _diffrn_radiation_monochromator graphite _diffrn_radiation_type 'Mo K\a' _diffrn_radiation_wavelength 0.71073 _diffrn_reflns_av_R_equivalents 0.0400 _diffrn_reflns_av_unetI/netI 0.0337 _diffrn_reflns_limit_h_max 10 _diffrn_reflns_limit_h_min -10 _diffrn_reflns_limit_k_max 5 _diffrn_reflns_limit_k_min -5 _diffrn_reflns_limit_l_max 11 _diffrn_reflns_limit_l_min -11 _diffrn_reflns_number 2953 _diffrn_reflns_theta_full 27.50 _diffrn_reflns_theta_max 27.49 _diffrn_reflns_theta_min 3.79 _diffrn_source 'Enhance (Mo) X-ray Source' _exptl_absorpt_coefficient_mu 20.240 _exptl_absorpt_correction_T_max 0.253 _exptl_absorpt_correction_T_min 0.057 _exptl_absorpt_correction_type analytical _exptl_absorpt_process_details ; CrysAlisPro, Agilent Technologies, Version 1.171.35.21 (release 20-01-2012 CrysAlis171 .NET) (compiled Jan 23 2012,18:06:46) Analytical numeric absorption correction using a multifaceted crystal model based on expressions derived by R.C. Clark & J.S. Reid. (Clark, R. C. & Reid, J. S. (1995). Acta Cryst. A51, 887-897) ; _exptl_crystal_colour colourless _exptl_crystal_density_diffrn 4.021 _exptl_crystal_density_method 'not measured' _exptl_crystal_description prism _exptl_crystal_F_000 360 _exptl_crystal_size_max 0.2657 _exptl_crystal_size_mid 0.1767 _exptl_crystal_size_min 0.0805 _refine_diff_density_max 0.722 _refine_diff_density_min -0.642 _refine_diff_density_rms 0.163 _refine_ls_extinction_method none _refine_ls_goodness_of_fit_ref 1.040 _refine_ls_matrix_type full _refine_ls_number_parameters 46 _refine_ls_number_reflns 741 _refine_ls_number_restraints 0 _refine_ls_restrained_S_all 1.040 _refine_ls_R_factor_all 0.0298 _refine_ls_R_factor_gt 0.0255 _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^)+(0.0267P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3' _refine_ls_weighting_scheme calc _refine_ls_wR_factor_gt 0.0547 _refine_ls_wR_factor_ref 0.0565 _reflns_number_gt 671 _reflns_number_total 741 _reflns_threshold_expression >2sigma(I) _[local]_cod_data_source_file cg3011579_si_002.cif _[local]_cod_data_source_block claudii_298K _cod_original_cell_volume 326.83(9) _cod_database_code 4506960 loop_ _space_group_symop_id _space_group_symop_operation_xyz 1 'x, y, z' 2 '-x+1/2, y+1/2, -z+1/2' 3 '-x, -y, -z' 4 'x-1/2, -y-1/2, z-1/2' 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 _atom_site_symmetry_multiplicity _atom_site_calc_flag As1 As 0.31633(5) 0.29126(9) 0.37163(5) 0.01632(15) Uani 1 1 d As2 As 0.61597(5) 0.33202(9) 0.19857(5) 0.01702(15) Uani 1 1 d O1 O 0.2343(4) 0.6408(6) 0.3147(3) 0.0276(7) Uani 1 1 d O2 O 0.5333(3) 0.3506(7) 0.3665(4) 0.0263(7) Uani 1 1 d O3 O 0.8224(3) 0.4581(6) 0.2890(4) 0.0246(7) Uani 1 1 d loop_ _atom_site_aniso_label _atom_site_aniso_U_11 _atom_site_aniso_U_22 _atom_site_aniso_U_33 _atom_site_aniso_U_23 _atom_site_aniso_U_13 _atom_site_aniso_U_12 As1 0.0150(2) 0.0162(3) 0.0180(3) 0.00230(16) 0.00387(18) -0.00083(16) As2 0.0162(2) 0.0131(3) 0.0220(3) 0.00099(16) 0.00462(18) 0.00175(16) O1 0.0414(19) 0.0243(16) 0.0163(17) 0.0041(13) 0.0038(14) 0.0182(14) O2 0.0111(14) 0.044(2) 0.0235(17) -0.0117(14) 0.0029(12) -0.0018(13) O3 0.0153(14) 0.0134(14) 0.045(2) 0.0056(14) 0.0075(13) 0.0004(12) loop_ _atom_type_symbol _atom_type_description _atom_type_scat_dispersion_real _atom_type_scat_dispersion_imag _atom_type_scat_source O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' As As 0.0499 2.0058 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' loop_ _exptl_crystal_face_index_h _exptl_crystal_face_index_k _exptl_crystal_face_index_l _exptl_crystal_face_perp_dist 0 0 -1 0.0462 1 0 1 0.0677 0 0 1 0.0343 1 0 -1 0.0667 -1 -1 -1 0.1070 -1 0 1 0.0682 -1 1 -1 0.0896 1 1 1 0.0863 -1 0 -1 0.0646 -1 -1 1 0.1149 1 1 -1 0.1194 1 -1 -1 0.1611 -1 1 1 0.1202 1 -1 1 0.1212 loop_ _geom_angle_atom_site_label_1 _geom_angle_atom_site_label_2 _geom_angle_atom_site_label_3 _geom_angle _geom_angle_site_symmetry_1 _geom_angle_site_symmetry_3 O1 As1 O1 94.02(9) . 2_545 O1 As1 O2 99.33(15) . . O2 As1 O1 93.82(14) . 2_545 O3 As2 O2 97.92(14) 2_645 . O3 As2 O2 93.45(13) . . O3 As2 O3 93.56(9) 2_645 . As1 O1 As1 128.45(17) . 2 As1 O2 As2 123.57(18) . . As2 O3 As2 123.99(16) 2_655 . loop_ _geom_bond_atom_site_label_1 _geom_bond_atom_site_label_2 _geom_bond_distance _geom_bond_site_symmetry_2 As1 O1 1.800(3) 2_545 As1 O1 1.765(3) . As1 O2 1.769(3) . As2 O2 1.791(3) . As2 O3 1.777(3) 2_645 As2 O3 1.786(3) . O1 As1 1.800(3) 2 O3 As2 1.777(3) 2_655 _journal_paper_doi 10.1021/cg3011579