#------------------------------------------------------------------------------ #$Date: 2012-02-03 17:16:24 +0000 (Fri, 03 Feb 2012) $ #$Revision: 32112 $ #$URL: svn://www.crystallography.net/cod/cif/2/00/35/2003536.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_2003536 loop_ _publ_author_name 'Stachel, D.' 'Svoboda, I.' 'Fuess, H.' _publ_section_title ; Phosphorus Pentoxide at 233 K ; _journal_issue 6 _journal_name_full 'Acta Crystallographica Section C' _journal_page_first 1049 _journal_page_last 1050 _journal_volume 51 _journal_year 1995 _chemical_formula_sum 'O5 P2' _chemical_formula_weight 141.94 _chemical_name_systematic ; ? ; _space_group_IT_number 62 _symmetry_cell_setting orthorhombic _symmetry_space_group_name_Hall '-P 2ac 2n' _symmetry_space_group_name_H-M 'P n m a' _audit_creation_method SHELXL _cell_angle_alpha 90.00 _cell_angle_beta 90.00 _cell_angle_gamma 90.00 _cell_formula_units_Z 4 _cell_length_a 9.193(9) _cell_length_b 4.890(4) _cell_length_c 7.162(7) _cell_measurement_reflns_used 25 _cell_measurement_temperature 233(2) _cell_measurement_theta_max 16.89 _cell_measurement_theta_min 3.60 _cell_volume 322.0(5) _computing_cell_refinement SDP-Plus _computing_data_collection 'SDP-Plus (Frenz, 1985)' _computing_data_reduction 'REDU4 (Stoe & Cie, 1988)' _computing_molecular_graphics 'PLUTON93 (Spek, 1993)' _computing_publication_material SHELXL93 _computing_structure_refinement 'SHELXL93 (Sheldrick, 1993)' _computing_structure_solution 'SHELXS86 (Sheldrick, 1985)' _diffrn_ambient_temperature 233(2) _diffrn_measurement_device 'Enraf-Nonius CAD-4' _diffrn_measurement_method \w/2\w _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 0.0729 _diffrn_reflns_av_sigmaI/netI 0.0863 _diffrn_reflns_limit_h_max 14 _diffrn_reflns_limit_h_min 0 _diffrn_reflns_limit_k_max 7 _diffrn_reflns_limit_k_min -7 _diffrn_reflns_limit_l_max 11 _diffrn_reflns_limit_l_min 0 _diffrn_reflns_number 1419 _diffrn_reflns_theta_max 34.94 _diffrn_reflns_theta_min 3.61 _diffrn_standards_decay_% 2.0 _diffrn_standards_interval_time 120 _diffrn_standards_number 3 _exptl_absorpt_coefficient_mu 1.081 _exptl_absorpt_correction_T_max 0.997 _exptl_absorpt_correction_T_min 0.874 _exptl_absorpt_correction_type empirical _exptl_crystal_colour Colourless _exptl_crystal_density_diffrn 2.928 _exptl_crystal_description Needle _exptl_crystal_F_000 280 _exptl_crystal_size_max 0.18 _exptl_crystal_size_mid 0.08 _exptl_crystal_size_min 0.05 _refine_diff_density_max 0.799 _refine_diff_density_min -0.691 _refine_ls_extinction_coef 0.0004(44) _refine_ls_extinction_method 'SHELXL93 (Sheldrick, 1993)' _refine_ls_goodness_of_fit_all 1.040 _refine_ls_goodness_of_fit_obs 1.117 _refine_ls_matrix_type full _refine_ls_number_parameters 41 _refine_ls_number_reflns 776 _refine_ls_number_restraints 0 _refine_ls_restrained_S_all 1.040 _refine_ls_restrained_S_obs 1.117 _refine_ls_R_factor_all 0.0850 _refine_ls_R_factor_obs 0.0390 _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^(F~o~^2^) + (0.0387P)^2^ + 0.0000P] where P = (F~o~^2^ + 2F~c~^2^)/3 ; _refine_ls_wR_factor_all 0.0946 _refine_ls_wR_factor_obs 0.0831 _reflns_number_observed 532 _reflns_number_total 776 _reflns_observed_criterion >2sigma(I) _[local]_cod_data_source_file du1085.cif _[local]_cod_data_source_block sta6tt _[local]_cod_chemical_formula_sum_orig 'P2 O5' _cod_depositor_comments ; The following automatic conversions were performed: '_geom_bond_publ_flag' value 'YES' changed to 'yes' according to /home/saulius/struct/CIF-dictionaries/cif_core.dic dictionary named 'cif_core.dic' version 2.4.1 from 2010-06-29 (8 times). '_geom_angle_publ_flag' value 'YES' changed to 'yes' according to /home/saulius/struct/CIF-dictionaries/cif_core.dic dictionary named 'cif_core.dic' version 2.4.1 from 2010-06-29 (12 times). Automatic conversion script Id: cif_fix_values 1715 2011-07-08 13:25:40Z adriana ; _cod_database_code 2003536 loop_ _symmetry_equiv_pos_as_xyz 'x, y, z' '-x+1/2, y+1/2, z+1/2' 'x, -y+1/2, z' '-x+1/2, -y, z+1/2' '-x, -y, -z' 'x-1/2, -y-1/2, -z-1/2' '-x, y-1/2, -z' 'x-1/2, y, -z-1/2' loop_ _atom_type_symbol _atom_type_description _atom_type_scat_source _atom_type_scat_dispersion_real _atom_type_scat_dispersion_imag P P 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' 0.0900 0.095 O O 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' 0.0080 0.006 loop_ _atom_site_label _atom_site_occupancy _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_type_symbol P1 1 0.40207(10) 0.2500 0.34571(13) 0.0055(2) Uani d S P P2 1 0.24238(10) 0.2500 0.70848(13) 0.0061(2) Uani d S P O1 1 0.2762(3) 0.2500 0.4930(3) 0.0085(5) Uani d S O O2 1 0.5517(3) 0.2500 0.4104(4) 0.0095(5) Uani d S O O3 1 0.3612(3) 0.2500 0.8389(4) 0.0105(5) Uani d S O O4 1 0.3642(2) 0.0014(3) 0.2162(2) 0.0076(3) Uani d . O loop_ _atom_site_aniso_label _atom_site_aniso_U_11 _atom_site_aniso_U_12 _atom_site_aniso_U_13 _atom_site_aniso_U_22 _atom_site_aniso_U_23 _atom_site_aniso_U_33 P1 0.0069(3) 0.000 0.0000(3) 0.0043(4) 0.000 0.0053(3) P2 0.0075(4) 0.000 0.0005(3) 0.0052(4) 0.000 0.0057(4) O1 0.0104(11) 0.000 0.0032(8) 0.0098(11) 0.000 0.0054(10) O2 0.0092(11) 0.000 -0.0030(9) 0.0088(11) 0.000 0.0106(10) O3 0.0094(10) 0.000 -0.0021(9) 0.0129(12) 0.000 0.0093(10) O4 0.0106(7) -0.0011(6) 0.0006(6) 0.0050(8) -0.0014(6) 0.0072(7) loop_ _geom_angle_atom_site_label_1 _geom_angle_atom_site_label_2 _geom_angle_atom_site_label_3 _geom_angle_site_symmetry_1 _geom_angle_site_symmetry_3 _geom_angle _geom_angle_publ_flag O2 P1 O1 . . 119.0(2) yes O2 P1 O4 . . 113.53(9) yes O1 P1 O4 . . 103.54(10) yes O2 P1 O4 . 3 113.53(9) yes O1 P1 O4 . 3 103.54(10) yes O4 P1 O4 . 3 101.66(15) yes O3 P2 O4 . 4 116.77(10) yes O3 P2 O4 . 2 116.77(10) yes O4 P2 O4 4 2 102.8(2) ? O3 P2 O1 . . 119.1(2) yes O4 P2 O1 4 . 99.07(9) yes O4 P2 O1 2 . 99.07(9) yes P1 O1 P2 . . 143.7(2) yes P1 O4 P2 . 2_544 139.92(13) ? 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 P1 O2 . 1.452(3) yes P1 O1 . 1.566(3) yes P1 O4 . 1.568(2) yes P1 O4 3 1.568(2) yes P2 O3 . 1.437(3) yes P2 O4 4 1.573(2) yes P2 O4 2 1.573(2) yes P2 O1 . 1.574(3) yes O4 P2 2_544 1.573(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_site_symmetry_1 _geom_torsion_site_symmetry_4 _geom_torsion O2 P1 O1 P2 . . 0.0 O4 P1 O1 P2 . . 127.11(8) O4 P1 O1 P2 3 . -127.11(8) O3 P2 O1 P1 . . 0.0 O4 P2 O1 P1 4 . -127.68(8) O4 P2 O1 P1 2 . 127.68(8) O2 P1 O4 P2 . 2_544 120.1(2) O1 P1 O4 P2 . 2_544 -10.4(2) O4 P1 O4 P2 3 2_544 -117.6(2)