#------------------------------------------------------------------------------ #$Date: 2022-09-14 19:06:50 +0100 (Wed, 14 Sep 2022) $ #$Revision: 277839 $ #$URL: svn://www.crystallography.net/cod/cif/4/00/05/4000542.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_4000542 loop_ _publ_author_name 'Chernaya, Victoria V.' 'Mitiaev, Alexander S.' 'Chizhov, Pavel S.' 'Dikarev, Evgeny V.' 'Shpanchenko, Roman V.' 'Antipov, Evgeny V.' 'Korolenko, Mikhail V.' 'Fabritchnyi, Pavel B.' _publ_section_title ; Synthesis and Investigation of Tin(II) Pyrophosphate Sn~2~P~2~O~7~ ; _journal_coden_ASTM CMATEX _journal_issue 2 _journal_name_full 'Chemistry of Materials' _journal_page_first 284 _journal_page_last 290 _journal_paper_doi 10.1021/cm048463h _journal_volume 17 _journal_year 2005 _chemical_formula_moiety 'O14 P4 Sn4' _chemical_formula_structural 'Sn2 [P2 O7]' _chemical_formula_sum 'O28 P8 Sn8' _chemical_formula_weight 411.4 _chemical_melting_point 870 _chemical_name_common 'Tin(II) Pyrophosphate' _chemical_name_systematic 'Tin(II) Pyrophosphate' _space_group_IT_number 2 _space_group_name_Hall '-P 1' _space_group_name_H-M_alt 'P -1' _symmetry_cell_setting triclinic _symmetry_space_group_name_Hall '-P 1' _symmetry_space_group_name_H-M 'P -1' _cell_angle_alpha 102.911(8) _cell_angle_beta 99.303(8) _cell_angle_gamma 98.899(8) _cell_formula_units_Z 4 _cell_length_a 5.2776(5) _cell_length_b 11.5413(12) _cell_length_c 11.6360(12) _cell_measurement_temperature 293 _cell_volume 668.20(12) _diffrn_ambient_temperature 293 _exptl_crystal_density_diffrn 4.0878 _cod_database_code 4000542 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 x,y,z 2 -x,-y,-z loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_adp_type _atom_site_U_iso_or_equiv _atom_site_symmetry_multiplicity _atom_site_occupancy _atom_site_calc_flag _atom_site_refinement_flags _atom_site_disorder_assembly _atom_site_disorder_group Sn1 Sn 0.27139(7) 0.50457(3) 0.14256(3) Uani 0.01487(9) 2 1 d . . . Sn2 Sn 0.17735(7) -0.15098(4) -0.01932(3) Uani 0.01607(9) 2 1 d . . . Sn3 Sn 0.69283(7) -0.04478(4) 0.36751(4) Uani 0.01730(10) 2 1 d . . . Sn4 Sn 0.23083(7) 0.36723(4) 0.47328(3) Uani 0.01600(9) 2 1 d . . . P1 P 0.2856(3) 0.12027(12) 0.25155(12) Uani 0.0120(3) 2 1 d . . . P2 P 0.6910(2) 0.33244(12) 0.25542(12) Uani 0.0115(3) 2 1 d . . . P3 P 0.1857(3) -0.26956(13) 0.35521(12) Uani 0.0130(3) 2 1 d . . . P4 P 0.7946(3) -0.26788(13) 0.14624(12) Uani 0.0132(3) 2 1 d . . . O1 O 0.1438(9) -0.3229(4) -0.1599(4) Uani 0.0200(12) 2 1 d . . . O2 O 0.6463(9) -0.1752(5) 0.2002(4) Uani 0.0262(14) 2 1 d . . . O3 O 0.8524(9) -0.2539(5) 0.0254(4) Uani 0.0212(12) 2 1 d . . . O4 O 0.8518(10) 0.3805(5) 0.3821(4) Uani 0.0290(15) 2 1 d . . . O5 O 0.1745(9) 0.1951(4) 0.3470(4) Uani 0.0226(13) 2 1 d . . . O6 O 0.4720(9) 0.4006(4) 0.2394(4) Uani 0.0210(12) 2 1 d . . . O7 O 0.3567(9) 0.0067(4) 0.2806(5) Uani 0.0223(13) 2 1 d . . . O8 O 0.0828(7) -0.2416(4) 0.2283(4) Uani 0.0160(10) 2 1 d . . . O9 O 0.8959(12) -0.0863(5) -0.1285(4) Uani 0.0329(17) 2 1 d . . . O10 O 0.0357(9) 0.2663(5) 0.5777(4) Uani 0.0233(13) 2 1 d . . . O11 O 0.4184(9) -0.1667(5) 0.4196(4) Uani 0.0243(13) 2 1 d . . . O12 O 0.6676(10) 0.6034(5) 0.1399(5) Uani 0.0284(15) 2 1 d . . . O13 O 0.2682(11) 0.6088(4) 0.3237(4) Uani 0.0261(15) 2 1 d . . . O14 O 0.5592(10) 0.1934(4) 0.2408(6) Uani 0.0324(18) 2 1 d . . . loop_ _cod_changelog_entry_id _cod_changelog_entry_author _cod_changelog_entry_date _cod_changelog_entry_text 1 'Vaitkus, Antanas' 2021-10-23T06:45:00+03:00 'Updated bibliographic information.'