#------------------------------------------------------------------------------ #$Date: 2011-09-17 23:27:16 +0300 (Sat, 17 Sep 2011) $ #$Revision: 26029 $ #$URL: file:///home/coder/svn-repositories/cod/cif/2/2012577.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_2012577 _journal_name_full 'Acta Crystallographica, Section C' _journal_year 2002 _journal_volume 58 _journal_page_first o189 _journal_page_last o190 _publ_section_title ; Tetrakis(chloromethyl)phosphonium chloride monohydrate ; loop_ _publ_author_name 'Weisbarth, Ralf' 'Jansen, Martin' _chemical_formula_moiety 'C4 H8 Cl4 P + , Cl - , H2 O' _chemical_formula_sum 'C4 H10 Cl5 O P' _chemical_formula_structural 'C4 H8 Cl4 P + , Cl - , H2 O' _chemical_formula_iupac 'C4 H8 Cl4 P + , Cl - , H2 O' _chemical_formula_weight 282.34 _chemical_melting_point 401 _symmetry_cell_setting orthorhombic _symmetry_space_group_name_H-M 'P b c a' _symmetry_space_group_name_Hall '-P 2ac 2ab' loop_ _symmetry_equiv_pos_as_xyz 'x, y, z' '-x+1/2, -y, z+1/2' '-x, y+1/2, -z+1/2' 'x+1/2, -y+1/2, -z' '-x, -y, -z' 'x+1/2, y, -z+1/2' 'x, -y+1/2, z+1/2' '-x+1/2, y+1/2, z' _cell_length_a 13.0928(2) _cell_length_b 12.6946(2) _cell_length_c 13.2335(2) _cell_angle_alpha 90 _cell_angle_beta 90 _cell_angle_gamma 90 _cell_volume 2199.51(6) _cell_formula_units_Z 8 _cell_measurement_temperature 293(2) _exptl_crystal_density_diffrn 1.705 _diffrn_ambient_temperature 293(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_adp_type _atom_site_calc_flag _atom_site_refinement_flags _atom_site_occupancy _atom_site_disorder_assembly _atom_site_disorder_group _atom_site_type_symbol P .80754(4) .19360(4) .73775(3) .03078(12) Uani d . 1 . . P C1 .74423(19) .08177(17) .68164(17) .0447(5) Uani d . 1 . . C C2 .72919(16) .25806(18) .83104(15) .0409(5) Uani d . 1 . . C C3 .91916(16) .14611(18) .80310(16) .0399(4) Uani d . 1 . . C C4 .84662(17) .28509(15) .64102(14) .0361(4) Uani d . 1 . . C Cl1 .65833(5) .12073(5) .58499(5) .05981(18) Uani d . 1 . . Cl Cl2 .62403(4) .32148(4) .77219(4) .04772(14) Uani d . 1 . . Cl Cl3 .87950(5) .06122(4) .90195(4) .05011(15) Uani d . 1 . . Cl Cl4 .92205(5) .21361(5) .55343(4) .05577(17) Uani d . 1 . . Cl Cl5 .43240(4) .44884(4) .66460(4) .04540(14) Uani d . 1 . . Cl O .35820(15) .58451(15) .47165(16) .0578(4) Uani d . 1 . . O H1A .7955(18) .0402(18) .6498(18) .052(7) Uiso d . 1 . . H H1B .710(2) .046(2) .728(2) .067(8) Uiso d . 1 . . H H2A .695(2) .213(2) .877(2) .066(8) Uiso d . 1 . . H H2B .7722(18) .3103(18) .8615(18) .052(7) Uiso d . 1 . . H H3A .9546(17) .2079(18) .8340(17) .049(6) Uiso d . 1 . . H H3B .9587(19) .108(2) .762(2) .060(7) Uiso d . 1 . . H H4A .7856(18) .3134(17) .6056(18) .049(6) Uiso d . 1 . . H H4B .8889(17) .3394(19) .6668(17) .049(6) Uiso d . 1 . . H H5 .373(2) .548(2) .527(3) .087(11) Uiso d . 1 . . H H6 .408(2) .581(2) .440(2) .064(9) Uiso d . 1 . . H 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 P .0313(2) .0327(2) .0283(2) .00104(19) .00338(19) -.00134(18) C1 .0474(12) .0418(11) .0448(11) -.0094(10) .0042(10) -.0068(10) C2 .0392(11) .0475(12) .0360(10) .0047(9) .0056(9) -.0037(9) C3 .0392(11) .0447(11) .0357(10) .0045(9) .0022(9) .0079(9) C4 .0436(11) .0344(10) .0303(9) .0021(9) .0041(8) -.0007(8) Cl1 .0506(3) .0761(4) .0527(3) -.0038(3) -.0090(3) -.0244(3) Cl2 .0404(3) .0454(3) .0573(3) .0082(2) .0009(2) -.0092(2) Cl3 .0689(4) .0416(3) .0398(3) -.0007(2) .0021(2) .0093(2) Cl4 .0728(4) .0542(3) .0403(3) .0142(3) .0231(3) .0056(2) Cl5 .0476(3) .0482(3) .0404(3) -.0009(2) .0023(2) .0016(2) O .0512(11) .0659(11) .0562(11) .0027(9) -.0008(9) .0112(9) 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 P C1 . 1.804(2) y P C2 . 1.802(2) y P C3 . 1.802(2) y P C4 . 1.803(2) y C1 Cl1 . 1.774(2) y C2 Cl2 . 1.775(2) y C3 Cl3 . 1.773(2) y C4 Cl4 . 1.7726(19) y C1 H1A . .95(2) ? C1 H1B . .89(3) ? C2 H2A . .95(3) ? C2 H2B . .96(2) ? C3 H3A . 1.00(2) ? C3 H3B . .89(3) ? C4 H4A . .99(2) ? C4 H4B . .95(2) ? O H5 . .88(3) ? O H6 . .78(3) ? _cod_database_code 2012577