#------------------------------------------------------------------------------ #$Date: 2008-01-26 13:05:32 +0000 (Sat, 26 Jan 2008) $ #$Revision: 19 $ #$URL: svn://www.crystallography.net/cod/cif/2/2003536.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_2003536 _journal_name_full 'Acta Crystallographica' _journal_year 1995 _journal_volume C51 _journal_page_first 1049 _journal_page_last 1050 _publ_section_title ; Phosphorus Pentoxide at 233 K ; _chemical_formula_sum 'P2 O5' _chemical_formula_weight 141.94 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' _symmetry_space_group_name_H-M 'P n m a' _cell_length_a 9.193(9) _cell_length_b 4.890(4) _cell_length_c 7.162(7) _cell_angle_alpha 90.00 _cell_angle_beta 90.00 _cell_angle_gamma 90.00 _cell_volume 322.0(5) _cell_formula_units_Z 4 _exptl_crystal_density_diffrn 2.928 _exptl_crystal_density_meas ? _exptl_crystal_density_method ? _diffrn_radiation_type MoK\a _diffrn_radiation_wavelength 0.71069 _cell_measurement_reflns_used 25 _cell_measurement_theta_min 3.60 _cell_measurement_theta_max 16.89 _exptl_absorpt_coefficient_mu 1.081 _cell_measurement_temperature 233(2) _exptl_crystal_description Needle _exptl_crystal_size_max 0.18 _exptl_crystal_size_mid 0.08 _exptl_crystal_size_min 0.05 _exptl_crystal_colour Colourless _chemical_compound_source ? _diffrn_measurement_device 'Enraf-Nonius CAD-4' _diffrn_measurement_method '\w/2\w' _exptl_absorpt_correction_type empirical _exptl_absorpt_correction_T_min 0.874 _exptl_absorpt_correction_T_max 0.997 _diffrn_reflns_number 1419 _reflns_number_total 776 _reflns_number_observed 532 _reflns_observed_criterion >2sigma(I) _diffrn_reflns_av_R_equivalents 0.0729 _diffrn_reflns_theta_max 34.94 _diffrn_reflns_limit_h_min 0 _diffrn_reflns_limit_h_max 14 _diffrn_reflns_limit_k_min -7 _diffrn_reflns_limit_k_max 7 _diffrn_reflns_limit_l_min 0 _diffrn_reflns_limit_l_max 11 _diffrn_standards_number 3 _diffrn_standards_interval_count ? _diffrn_standards_interval_time 120 _diffrn_standards_decay_% 2.0 _refine_ls_structure_factor_coef Fsqd _refine_ls_R_factor_obs 0.0390 _refine_ls_wR_factor_obs 0.0831 _refine_ls_wR_factor_all 0.0946 _refine_ls_goodness_of_fit_obs 1.117 _refine_ls_goodness_of_fit_all 1.040 _refine_ls_number_reflns 776 _refine_ls_number_parameters 41 _refine_ls_hydrogen_treatment ? _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_shift/esd_max 0.000 _refine_diff_density_max 0.799 _refine_diff_density_min -0.691 _refine_ls_extinction_method 'SHELXL93 (Sheldrick, 1993)' _refine_ls_extinction_coef 0.0004(44) 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 P1 1 0.40207(10) 0.2500 0.34571(13) 0.0055(2) P2 1 0.24238(10) 0.2500 0.70848(13) 0.0061(2) O1 1 0.2762(3) 0.2500 0.4930(3) 0.0085(5) O2 1 0.5517(3) 0.2500 0.4104(4) 0.0095(5) O3 1 0.3612(3) 0.2500 0.8389(4) 0.0105(5) O4 1 0.3642(2) 0.0014(3) 0.2162(2) 0.0076(3) 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)