#------------------------------------------------------------------------------ #$Date: 2012-02-03 17:16:24 +0000 (Fri, 03 Feb 2012) $ #$Revision: 32112 $ #$URL: svn://www.crystallography.net/cod/cif/2/00/29/2002901.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_2002901 loop_ _publ_author_name 'Jussi Valkonen' _publ_contact_author ; Valkonen, Jussi University of Jyv\"askyl\"a Department of Chemistry P.O. Box 35 FIN-40351 Jyv\"askyl\"a Finland ; _publ_section_title ; Lead Diselenite ; _journal_issue 1 _journal_name_full 'Acta Crystallographica Section C' _journal_page_first 1 _journal_page_last 3 _journal_volume 51 _journal_year 1995 _chemical_formula_moiety 'Pb2 Se2 O5' _chemical_formula_structural 'Pb (Se2 O5)' _chemical_formula_sum 'O5 Pb Se2' _chemical_formula_weight 445.11 _chemical_name_common 'Lead diselenite' _chemical_name_systematic 'Lead diselenate(IV)' _space_group_IT_number 14 _symmetry_cell_setting monoclinic _symmetry_space_group_name_Hall '-P 2yn' _symmetry_space_group_name_H-M 'P 1 21/n 1' _atom_type_scat_source 'International Tables Vol IV Table 2.3.1 and 2.2B' _cell_angle_alpha 90 _cell_angle_beta 90.33(1) _cell_angle_gamma 90 _cell_formula_units_Z 4 _cell_length_a 4.515(1) _cell_length_b 9.503(3) _cell_length_c 11.618(2) _cell_measurement_radiation 'Mo K\a' _cell_measurement_reflns_used 25 _cell_measurement_temperature 295 _cell_measurement_theta_max 20.6 _cell_measurement_theta_min 15.3 _cell_measurement_wavelength 0.71073 _cell_volume 498.5(2) _computing_cell_refinement 'CAD4 software' _computing_data_collection 'CAD4 Software (Enraf-Nonius, 1989)' _computing_data_reduction 'MOLEN (Fair, 1990)' _computing_molecular_graphics 'ORTEPII (Johnson, 1976)' _computing_structure_refinement MOLEN _computing_structure_solution 'MULTAN11/82 (Main et al., 1982)' _diffrn_ambient_temperature 295 _diffrn_measurement_device 'Enraf-Nonius CAD4' _diffrn_measurement_method \w/2\q _diffrn_radiation_monochromator graphite _diffrn_radiation_source xray_tube _diffrn_radiation_type 'Mo K\a' _diffrn_radiation_wavelength 0.71073 _diffrn_reflns_limit_h_max 6 _diffrn_reflns_limit_h_min 0 _diffrn_reflns_limit_k_max 13 _diffrn_reflns_limit_k_min 0 _diffrn_reflns_limit_l_max 16 _diffrn_reflns_limit_l_min -16 _diffrn_reflns_number 1543 _diffrn_reflns_theta_max 30.0 _diffrn_reflns_theta_min 2.0 _diffrn_standards_decay_% 0 _diffrn_standards_interval_count 50 _diffrn_standards_number 2 _exptl_absorpt_coefficient_mu 48.5 _exptl_absorpt_correction_T_max 1.000 _exptl_absorpt_correction_T_min 0.844 _exptl_absorpt_correction_type 'empirical (North, Phillips & Mathews, 1968)' _exptl_absorpt_process_details '\f-scan, North, Phillips & Mathews, (1968)' _exptl_crystal_colour yellowish _exptl_crystal_density_diffrn 5.93 _exptl_crystal_description prism _exptl_crystal_F_000 760 _exptl_crystal_size_max 0.15 _exptl_crystal_size_mid 0.06 _exptl_crystal_size_min 0.07 _refine_diff_density_max 2.64 _refine_diff_density_min -3.00 _refine_ls_extinction_coef 5.86E-7(9) _refine_ls_extinction_method 'Zachariasen (1963)' _refine_ls_goodness_of_fit_obs 0.53 _refine_ls_matrix_type full _refine_ls_number_parameters 74 _refine_ls_number_reflns 1165 _refine_ls_R_factor_obs .034 _refine_ls_shift/esd_max .0049 _refine_ls_structure_factor_coef F _refine_ls_weighting_scheme sigma _refine_ls_wR_factor_obs .043 _reflns_number_observed 1165 _reflns_number_total 1543 _reflns_observed_criterion I>3\s(I) _[local]_cod_data_source_file ab1172.cif _[local]_cod_data_source_block default _cod_depositor_comments ; The following automatic conversions were performed: '_symmetry_cell_setting' value 'Monoclinic' changed to 'monoclinic' according to /home/saulius/struct/CIF-dictionaries/cif_core.dic dictionary named 'cif_core.dic' version 2.4.1 from 2010-06-29. Automatic conversion script Id: cif_fix_values 1715 2011-07-08 13:25:40Z adriana ; _cod_database_code 2002901 loop_ _symmetry_equiv_pos_as_xyz x,y,z -x+1/2,y+1/2,-z+1/2 -x,-y,-z x+1/2,-y+1/2,z+1/2 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 Pb 0.2046(1) 0.04305(5) 0.65436(4) 0.00352(4) Uani Se1 0.7262(3) 0.3545(1) 0.5806(1) 0.0025(1) Uani Se2 0.2938(3) 0.2497(1) 0.3872(1) 0.0025(1) Uani O1 0.656(2) 0.457(1) 0.6924(9) 0.006(1) Uani O2 0.757(2) 0.193(1) 0.6354(9) 0.005(1) Uani O3 0.345(2) 0.343(1) 0.5235(8) 0.004(1) Uani O4 0.641(2) 0.232(1) 0.3462(8) 0.005(1) Uani O5 0.212(2) 0.090(1) 0.4421(8) 0.004(1) Uani 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 Pb 0.0181(2) 0.0127(2) 0.0114(2) -0.0009(2) 0.0002(2) 0.0014(2) Se1 0.0139(5) 0.0076(4) 0.0083(4) 0.0005(4) 0.0018(4) -0.0009(4) Se2 0.0113(5) 0.0102(5) 0.0082(4) 0.0004(4) 0.0007(4) 0.0016(4) O1 0.034(5) 0.015(4) 0.019(4) 0.003(5) 0.007(4) -0.008(4) O2 0.017(4) 0.016(4) 0.021(4) 0.003(4) -0.002(4) 0.005(4) O3 0.008(3) 0.020(4) 0.015(4) -0.001(4) -0.001(3) -0.009(4) O4 0.017(4) 0.026(5) 0.016(4) 0.001(4) 0.003(3) -0.006(4) O5 0.028(5) 0.013(4) 0.011(4) -0.005(4) 0.003(4) -0.003(3) loop_ _diffrn_standard_refln_index_h _diffrn_standard_refln_index_k _diffrn_standard_refln_index_l 3 5 1 3 2 3 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 O1 Pb O1 2_546 2_646 95.6(3) no O1 Pb O2 2_546 1_455 73.9(3) no O1 Pb O2 2_546 . 140.1(3) no O1 Pb O3 2_546 . 136.4(3) no O1 Pb O4 2_546 3_656 81.7(3) no O1 Pb O4 2_546 4_455 69.9(3) no O1 Pb O5 2_546 . 138.9(3) no O1 Pb O5 2_546 3_556 70.8(3) no O1 Pb O5 2_546 3_656 131.3(3) no O1 Pb O2 2_646 1_455 148.5(3) no O1 Pb O2 2_646 . 55.9(3) no O1 Pb O3 2_646 . 106.1(3) no O1 Pb O4 2_646 3_656 64.0(3) no O1 Pb O4 2_646 4_455 82.7(3) no O1 Pb O5 2_646 . 122.0(3) no O1 Pb O5 2_646 3_556 136.3(3) no O1 Pb O5 2_646 3_656 52.5(3) no O2 Pb O2 1_455 . 114.3(3) no O2 Pb O3 1_455 . 67.7(3) no O2 Pb O4 1_455 3_656 139.8(3) no O2 Pb O4 1_455 4_455 65.8(3) no O2 Pb O5 1_455 . 79.9(3) no O2 Pb O5 1_455 3_556 69.1(3) no O2 Pb O5 1_455 3_656 152.2(3) no O2 Pb O3 . . 50.7(3) no O2 Pb O4 . 3_656 104.8(3) no O2 Pb O4 . 4_455 78.3(3) no O2 Pb O5 . . 79.6(3) no O2 Pb O5 . 3_556 148.9(3) no O2 Pb O5 . 3_656 56.1(3) no O3 Pb O4 . 3_656 141.7(3) no O3 Pb O4 . 4_455 75.8(3) no O3 Pb O5 . . 52.2(3) no O3 Pb O5 . 3_556 111.9(3) no O3 Pb O5 . 3_656 91.0(3) no O4 Pb O4 3_656 4_455 133.7(3) no O4 Pb O5 3_656 . 99.4(3) no O4 Pb O5 3_656 3_556 72.8(3) no O4 Pb O5 3_656 3_656 52.6(3) no O4 Pb O5 4_455 . 125.9(3) no O4 Pb O5 4_455 3_556 126.3(3) no O4 Pb O5 4_455 3_656 127.9(3) no O5 Pb O5 . 3_556 70.4(3) no O5 Pb O5 . 3_656 72.8(3) no O5 Pb O5 3_556 3_656 105.3(3) no O1 Se1 O2 . . 104.9(5) yes O1 Se1 O3 . . 97.8(5) yes O2 Se1 O3 . . 99.0(5) yes O3 Se2 O4 . . 100.4(5) yes O3 Se2 O5 . . 97.7(5) yes O4 Se2 O5 . . 103.3(5) yes Se1 O3 Se2 . . 117.1(5) yes 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 Pb O1 2_546 2.556(10) yes Pb O1 2_646 3.479(10) yes Pb O2 1_455 2.483(10) yes Pb O2 . 2.884(10) yes Pb O3 . 3.291(10) yes Pb O4 3_656 2.709(11) yes Pb O4 4_455 3.100(10) yes Pb O5 . 2.507(9) yes Pb O5 3_556 2.522(10) yes Pb O5 3_656 3.136(10) yes Se1 O1 . 1.655(10) yes Se1 O2 . 1.665(10) yes Se1 O3 . 1.843(9) yes Se2 O3 . 1.827(9) yes Se2 O4 . 1.652(10) yes Se2 O5 . 1.689(10) yes