#------------------------------------------------------------------------------ #$Date: 2011-09-10 04:16:28 +0100 (Sat, 10 Sep 2011) $ #$Revision: 25271 $ #$URL: svn://www.crystallography.net/cod/cif/2/2013056.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_2013056 loop_ _publ_author_name 'De Ridder, Dirk J. A.' 'Goubitz, Kees' 'Sonneveld, Ed J.' 'Molleman, Wim' 'Schenk, Henk' _publ_section_title ; Lead tartrate from X-ray powder diffraction data ; _journal_issue 12 _journal_name_full 'Acta Crystallographica Section C' _journal_page_first m596 _journal_page_last m598 _journal_volume 58 _journal_year 2002 _chemical_formula_iupac '[Pb (C4 H4 O6)]' _chemical_formula_moiety 'Pb^2+^ , C4 H4 O6^2-^' _chemical_formula_sum 'C4 H4 O6 Pb' _chemical_formula_weight 355.27 _chemical_name_common 'Lead tartrate' _chemical_name_systematic ; Lead tartrate ; _space_group_IT_number 19 _symmetry_cell_setting orthorhombic _symmetry_space_group_name_Hall 'P 2ac 2ab' _symmetry_space_group_name_H-M 'P 21 21 21' _cell_angle_alpha 90 _cell_angle_beta 90 _cell_angle_gamma 90 _cell_formula_units_Z 4 _cell_length_a 7.99482(3) _cell_length_b 8.84525(4) _cell_length_c 8.35318(4) _cell_measurement_temperature 295 _cell_volume 590.705(4) _computing_data_collection 'Please provide missing information' _computing_data_reduction 'Please provide missing information' _computing_molecular_graphics 'Please provide missing information' _computing_publication_material 'Please provide missing information' _computing_structure_refinement 'GSAS (Larson & Von Dreele, 1994)' _computing_structure_solution 'Please provide missing information' _diffrn_ambient_temperature 295 _diffrn_measurement_device_type 'XPERT PRO Alpha-1' _diffrn_radiation_monochromator Johannson _diffrn_radiation_type 'Cu K\a' _diffrn_radiation_wavelength 1.54056 _diffrn_reflns_limit_h_max 6 _diffrn_reflns_limit_h_min 0 _diffrn_reflns_limit_k_max 7 _diffrn_reflns_limit_k_min 0 _diffrn_reflns_limit_l_max 7 _diffrn_reflns_limit_l_min 0 _exptl_absorpt_coefficient_mu 55.348 _exptl_absorpt_correction_T_max 0.913 _exptl_absorpt_correction_T_min 0.532 _exptl_absorpt_process_details ; GSAS absorption/surface roughness correction: function number 3 Surface roughness absorption correction (Suortti) Terms = 0.38408 0.27990 Correction is not refined. ; _exptl_crystal_density_diffrn 3.983 _exptl_crystal_density_meas 'not measured' _exptl_crystal_density_method 'not measured' _exptl_crystal_F_000 632 _refine_ls_extinction_method none _refine_ls_goodness_of_fit_all 1.69 _refine_ls_hydrogen_treatment mixed _refine_ls_matrix_type full _refine_ls_number_parameters 43 _refine_ls_number_restraints 31 _refine_ls_shift/su_max 0.13 _refine_ls_shift/su_mean 0.04 _refine_ls_weighting_scheme sigma _reflns_number_observed 200 _[local]_cod_data_source_file av1119.cif _[local]_cod_data_source_block I _[local]_cod_cif_authors_sg_Hall p_2ac_2ab _cod_depositor_comments ; The following automatic conversions were performed: '_geom_bond_publ_flag' value 'N' changed to 'n' according to /home/saulius/struct/CIF-dictionaries/cif_core.dic dictionary named 'cif_core.dic' version 2.4.1 from 2010-06-29 (39 times). '_geom_angle_publ_flag' value 'N' changed to 'n' according to /home/saulius/struct/CIF-dictionaries/cif_core.dic dictionary named 'cif_core.dic' version 2.4.1 from 2010-06-29 (27 times). Automatic conversion script Id: cif_fix_values 1715 2011-07-08 13:25:40Z adriana ; _cod_database_code 2013056 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 +x+1/2,-y+1/2,-z 3 -x,+y+1/2,-z+1/2 4 -x+1/2,-y,+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 _atom_site_occupancy _atom_site_type_symbol O1 -0.0771(15) 0.0988(13) 0.1293(14) 0.01 Uiso 1.0 O O2 0.1070(14) 0.1712(14) -0.0063(14) 0.01 Uiso 1.0 O O3 0.1588(11) -0.007(2) 0.3594(10) 0.01 Uiso 1.0 O H3O 0.22898 -0.02231 0.41589 0.01 Uiso 1.0 H O4 0.2189(14) 0.3176(13) 0.2999(14) 0.01 Uiso 1.0 O H4O 0.14152 0.26983 0.36637 0.01 Uiso 1.0 H O5 0.5808(13) 0.0761(12) 0.3292(14) 0.01 Uiso 1.0 O O6 0.4835(14) 0.2460(13) 0.4925(14) 0.01 Uiso 1.0 O C1 0.0809(17) 0.105(2) 0.1171(19) 0.01 Uiso 1.0 C C2 0.2161(15) 0.0544(13) 0.2153(16) 0.01 Uiso 1.0 C H2 0.28328 -0.02695 0.14311 0.01 Uiso 1.0 H C3 0.3282(18) 0.1926(16) 0.2515(14) 0.01 Uiso 1.0 C H3 0.36818 0.22372 0.14406 0.01 Uiso 1.0 H C4 0.480(2) 0.1875(18) 0.3470(18) 0.01 Uiso 1.0 C Pb -0.34155(8) 0.0007(3) -0.05454(9) 0.01 Uiso 1.0 Pb loop_ _atom_type_symbol _atom_type_scat_dispersion_real _atom_type_scat_dispersion_imag _atom_type_scat_source O 0.047 0.032 International_Tables_Vol_C H 0.000 0.000 International_Tables_Vol_C C 0.017 0.009 International_Tables_Vol_C Pb -4.818 8.505 International_Tables_Vol_C 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 H3O O3 C2 1_555 1_555 111.6 n H3O O3 Pb 1_555 4_455 123.7 n C2 O3 Pb 1_555 4_455 122.7(8) n H4O O4 C3 1_555 1_555 102.6 n C4 O5 Pb 1_555 4_555 135.8(10) n C4 O6 Pb 1_555 3_555 121.3(9) n O1 C1 O2 1_555 1_555 105.2(13) n O1 C1 C2 1_555 1_555 134.0(13) n O2 C1 C2 1_555 1_555 120.8(13) n O3 C2 C1 1_555 1_555 111.6(10) n O3 C2 H2 1_555 1_555 112.5 n O3 C2 C3 1_555 1_555 109.3(11) n C1 C2 H2 1_555 1_555 105.2 n C1 C2 C3 1_555 1_555 107.7(12) n H2 C2 C3 1_555 1_555 110.3 n O4 C3 C2 1_555 1_555 107.8(10) n O4 C3 H3 1_555 1_555 103.5 n O4 C3 C4 1_555 1_555 111.7(11) n C2 C3 H3 1_555 1_555 103.3 n C2 C3 C4 1_555 1_555 124.5(13) n H3 C3 C4 1_555 1_555 103.6 n O5 C4 O6 1_555 1_555 113.3(13) n O5 C4 C3 1_555 1_555 119.0(13) n O6 C4 C3 1_555 1_555 120.5(12) n O3 Pb O5 4_454 4_554 137.1(4) n O3 Pb O6 4_454 3_545 69.6(5) n O5 Pb O6 4_554 3_545 102.5(4) n 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 1_555 2.754(12) yes Pb O1 4_454 2.859(12) yes Pb O2 2_455 2.975(13) yes Pb O3 4_454 2.637(9) yes Pb O4 2_455 2.649(11) yes Pb O4 3_545 2.847(12) yes Pb O5 4_554 2.398(11) yes Pb O6 3_545 2.575(12) yes O1 O2 1_555 1.964(16) n O1 C1 1_555 1.268(12) n O1 Pb 1_555 2.754(12) n O1 Pb 4_455 2.859(12) n O2 O1 1_555 1.964(16) n O2 C1 1_555 1.204(12) n O2 Pb 2_555 2.975(13) n O3 H3O 1_555 0.745 n O3 C2 1_555 1.399(15) n O3 Pb 4_455 2.637(9) n H3O O3 1_555 0.745 n H3O H2 4_555 1.949820 n O4 H4O 1_555 0.932 n O4 C3 1_555 1.466(17) n O4 Pb 2_555 2.649(11) n O4 Pb 3_555 2.847(12) n H4O O4 1_555 0.932 n O5 O6 1_555 2.173(16) n O5 C4 1_555 1.280(12) n O5 Pb 4_555 2.398(11) n O6 O5 1_555 2.173(16) n O6 C4 1_555 1.321(12) n O6 Pb 3_555 2.575(12) n C1 O1 1_555 1.268(12) n C1 O2 1_555 1.204(12) n C1 C2 1_555 1.429(12) n C2 O3 1_555 1.399(15) n C2 C1 1_555 1.429(12) n C2 H2 1_555 1.082 n C2 C3 1_555 1.545(12) n H2 C2 1_555 1.082 n C3 O4 1_555 1.466(17) n C3 C2 1_555 1.545(12) n C3 H3 1_555 0.991 n C3 C4 1_555 1.455(13) n H3 C3 1_555 0.991 n C4 O5 1_555 1.280(12) n C4 O6 1_555 1.321(12) n C4 C3 1_555 1.455(13) n