#------------------------------------------------------------------------------ #$Date: 2013-12-28 15:58:47 +0200 (Sat, 28 Dec 2013) $ #$Revision: 91933 $ #$URL: file:///home/coder/svn-repositories/cod/cif/2/01/06/2010625.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_2010625 loop_ _publ_author_name 'Weil, Matthias' 'Glaum, Robert' _publ_section_title ; Mercury(II) polyphosphate, Hg(PO~3~)~2~ ; _journal_issue 2 _journal_name_full 'Acta Crystallographica Section C' _journal_page_first 133 _journal_page_last 135 _journal_volume 56 _journal_year 2000 _chemical_formula_sum 'Hg O6 P2' _chemical_formula_weight 358.53 _chemical_melting_point 612(10) _chemical_name_systematic ; Mercury(II) polyphosphate ; _space_group_IT_number 61 _symmetry_cell_setting orthorhombic _symmetry_space_group_name_Hall '-P 2ac 2ab' _symmetry_space_group_name_H-M 'P b c a' _audit_creation_method SHELXL _cell_angle_alpha 90.00 _cell_angle_beta 90.00 _cell_angle_gamma 90.00 _cell_formula_units_Z 8 _cell_length_a 9.709(2) _cell_length_b 13.748(2) _cell_length_c 7.1280(10) _cell_measurement_reflns_used 45 _cell_measurement_temperature 293(2) _cell_measurement_theta_max 25.85 _cell_measurement_theta_min 6.44 _cell_volume 951.4(3) _computing_cell_refinement STADI4 _computing_data_collection 'STADI4 (Stoe & Cie, 1995)' _computing_data_reduction STADI4 _computing_molecular_graphics 'ATOMS for Windows (Dowty, 1998)' _computing_publication_material SHELXL97 _computing_structure_refinement 'SHELXL97 (Sheldrick, 1997)' _computing_structure_solution ??? _diffrn_ambient_temperature 293(2) _diffrn_measurement_device_type 'Siemens AED-2' _diffrn_measurement_method \q/2\q _diffrn_radiation_monochromator graphite _diffrn_radiation_source 'fine-focus sealed tube' _diffrn_radiation_type MoK\a _diffrn_radiation_wavelength .71073 _diffrn_reflns_av_R_equivalents .082 _diffrn_reflns_av_sigmaI/netI .036 _diffrn_reflns_limit_h_max 13 _diffrn_reflns_limit_h_min -13 _diffrn_reflns_limit_k_max 19 _diffrn_reflns_limit_k_min -19 _diffrn_reflns_limit_l_max 10 _diffrn_reflns_limit_l_min -10 _diffrn_reflns_number 10112 _diffrn_reflns_theta_full 29.99 _diffrn_reflns_theta_max 29.99 _diffrn_reflns_theta_min 2.96 _diffrn_standards_decay_% 0 _diffrn_standards_interval_time 120 _diffrn_standards_number 3 _exptl_absorpt_coefficient_mu 32.973 _exptl_absorpt_correction_T_max .085 _exptl_absorpt_correction_T_min .023 _exptl_absorpt_correction_type numerical _exptl_absorpt_process_details 'HABITUS (Herrendorf, 1993)' _exptl_crystal_colour colourless _exptl_crystal_density_diffrn 5.006 _exptl_crystal_density_meas 'not measured' _exptl_crystal_density_method 'not measured' _exptl_crystal_description irregular _exptl_crystal_F_000 1264 _exptl_crystal_size_max .28 _exptl_crystal_size_mid .18 _exptl_crystal_size_min .12 _refine_diff_density_max 3.009 _refine_diff_density_min -2.883 _refine_ls_extinction_coef .0032(2) _refine_ls_extinction_method 'SHELXL97 (Sheldrick, 1997)' _refine_ls_goodness_of_fit_ref 1.108 _refine_ls_hydrogen_treatment none _refine_ls_matrix_type full _refine_ls_number_parameters 83 _refine_ls_number_reflns 1379 _refine_ls_number_restraints 0 _refine_ls_restrained_S_all 1.108 _refine_ls_R_factor_all .039 _refine_ls_R_factor_gt .034 _refine_ls_shift/su_max <0.001 _refine_ls_shift/su_mean .000 _refine_ls_structure_factor_coef Fsqd _refine_ls_weighting_scheme 'calc w = 1/[\s^2^(Fo^2^)+(0.0367P)^2^+18.4224P] where P=(Fo^2^+2Fc^2^)/3' _refine_ls_wR_factor_ref .093 _reflns_number_gt 1223 _reflns_number_total 1379 _reflns_threshold_expression I>2\s(I) _[local]_cod_data_source_file gs1057.cif _[local]_cod_data_source_block I _cod_database_code 2010625 loop_ _symmetry_equiv_pos_as_xyz 'x, y, z' 'x+1/2, -y+1/2, -z' '-x, y+1/2, -z+1/2' '-x+1/2, -y, z+1/2' '-x, -y, -z' '-x-1/2, y-1/2, z' 'x, -y-1/2, z-1/2' '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_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 Hg -.00637(3) .204514(19) .04929(4) .01364(15) Uani d . 1 . . Hg P1 .21142(18) .39560(12) .1799(3) .0119(3) Uani d . 1 . . P P2 .30089(18) .40325(13) .5744(3) .0119(3) Uani d . 1 . . P O1 .2966(6) .3755(4) .0131(8) .0216(11) Uani d . 1 . . O O2 .1025(6) .3245(4) .2359(8) .0186(10) Uani d . 1 . . O O3 .3997(6) .3251(4) .6302(8) .0182(10) Uani d . 1 . . O O4 .1535(5) .3973(4) .6328(8) .0187(10) Uani d . 1 . . O O5 .3126(5) .4138(4) .3515(7) .0164(10) Uani d . 1 . . O O6 .1360(5) .4979(3) .1504(8) .0145(9) Uani d . 1 . . O 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 Hg .01344(19) .0141(2) .0134(2) .00131(8) -.00142(8) .00056(9) P1 .0124(7) .0115(7) .0118(8) .0011(6) .0007(6) -.0006(6) P2 .0111(7) .0118(7) .0128(7) .0009(6) -.0021(6) -.0015(6) O1 .023(3) .027(3) .014(2) .008(2) .006(2) -.002(2) O2 .026(3) .013(2) .016(2) -.005(2) -.001(2) .001(2) O3 .026(3) .015(2) .014(2) .008(2) -.004(2) .0016(19) O4 .015(2) .021(2) .020(3) -.0041(19) .001(2) -.003(2) O5 .014(2) .025(2) .011(2) .0045(19) .0018(19) .009(2) O6 .012(2) .012(2) .020(2) .0002(17) .0040(19) .0036(19) 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 Hg O4 7_565 2.173(5) y Hg O1 2_455 2.251(6) y Hg O3 8_556 2.285(5) y Hg O2 . 2.369(5) y Hg O3 2_456 2.493(5) y Hg O2 7_565 2.503(6) y P1 O1 . 1.475(6) y P1 O2 . 1.494(6) y P1 O5 . 1.589(6) y P1 O6 . 1.600(5) y P1 Hg 2 3.4742(18) ? P1 Hg 7_566 3.6469(18) ? P1 Hg 8_656 4.2587(18) ? P2 O4 . 1.493(6) y P2 O3 . 1.494(5) y P2 O6 4_565 1.586(5) y P2 O5 . 1.599(6) y P2 Hg 7_566 3.3356(19) ? P2 Hg 8_656 3.4270(18) ? P2 Hg 2_556 3.5905(19) ? O1 Hg 2 2.251(6) ? O2 Hg 7_566 2.503(6) ? O3 Hg 8_656 2.285(5) ? O3 Hg 2_556 2.493(5) ? O3 Hg 7_566 4.005(6) ? O4 Hg 7_566 2.173(5) ? O4 Hg 2_556 4.243(6) ? O5 Hg 8_656 3.444(5) ? O5 Hg 2 3.728(5) ? O5 Hg 7_566 3.771(5) ? O6 P2 4_564 1.586(5) ? O6 Hg 3 3.773(5) ? O6 Hg 7_566 4.212(5) ? loop_ _atom_type_symbol _atom_type_description _atom_type_scat_dispersion_real _atom_type_scat_dispersion_imag _atom_type_scat_source Hg Hg -2.3894 9.2266 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' P P .1023 .0942 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' O O .0106 .0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' 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 O4 Hg O1 7_565 2_455 110.3(2) y O4 Hg O3 7_565 8_556 155.0(2) y O1 Hg O3 2_455 8_556 84.5(2) y O4 Hg O2 7_565 . 88.6(2) y O1 Hg O2 2_455 . 146.2(2) y O3 Hg O2 8_556 . 89.3(2) y O4 Hg O3 7_565 2_456 84.5(2) y O1 Hg O3 2_455 2_456 77.89(19) y O3 Hg O3 8_556 2_456 119.1(2) y O2 Hg O3 . 2_456 76.27(18) y O4 Hg O2 7_565 7_565 80.80(19) y O1 Hg O2 2_455 7_565 96.0(2) y O3 Hg O2 8_556 7_565 77.57(18) y O2 Hg O2 . 7_565 115.1(2) y O3 Hg O2 2_456 7_565 161.07(18) y O1 P1 O2 . . 119.3(3) y O1 P1 O5 . . 107.7(3) y O2 P1 O5 . . 109.5(3) y O1 P1 O6 . . 108.4(3) y O2 P1 O6 . . 106.6(3) y O5 P1 O6 . . 104.3(3) y O1 P1 Hg . 2 26.4(2) ? O2 P1 Hg . 2 115.1(2) ? O5 P1 Hg . 2 86.4(2) ? O6 P1 Hg . 2 130.37(19) ? O1 P1 Hg . . 89.1(3) ? O2 P1 Hg . . 32.0(2) ? O5 P1 Hg . . 134.1(2) ? O6 P1 Hg . . 110.40(19) ? Hg P1 Hg 2 . 93.10(4) ? O1 P1 Hg . 7_566 146.8(2) ? O2 P1 Hg . 7_566 31.8(2) ? O5 P1 Hg . 7_566 82.1(2) ? O6 P1 Hg . 7_566 99.27(19) ? Hg P1 Hg 2 7_566 130.33(5) ? Hg P1 Hg . 7_566 63.78(3) ? O1 P1 Hg . 8_656 83.6(2) ? O2 P1 Hg . 8_656 86.0(2) ? O5 P1 Hg . 8_656 49.5(2) ? O6 P1 Hg . 8_656 153.7(2) ? Hg P1 Hg 2 8_656 57.41(3) ? Hg P1 Hg . 8_656 92.65(4) ? Hg P1 Hg 7_566 8_656 79.22(3) ? O4 P2 O3 . . 120.1(3) y O4 P2 O6 . 4_565 108.8(3) y O3 P2 O6 . 4_565 106.1(3) y O4 P2 O5 . . 110.5(3) y O3 P2 O5 . . 106.5(3) y O6 P2 O5 4_565 . 103.6(3) y O4 P2 Hg . 7_566 29.9(2) ? O3 P2 Hg . 7_566 105.6(2) ? O6 P2 Hg 4_565 7_566 138.1(2) ? O5 P2 Hg . 7_566 92.9(2) ? O4 P2 Hg . 8_656 123.5(2) ? O3 P2 Hg . 8_656 31.2(2) ? O6 P2 Hg 4_565 8_656 124.05(19) ? O5 P2 Hg . 8_656 77.15(19) ? Hg P2 Hg 7_566 8_656 96.92(5) ? O4 P2 Hg . 2_556 105.6(2) ? O3 P2 Hg . 2_556 33.9(2) ? O6 P2 Hg 4_565 2_556 84.08(19) ? O5 P2 Hg . 2_556 137.9(2) ? Hg P2 Hg 7_566 2_556 108.84(5) ? Hg P2 Hg 8_656 2_556 65.08(3) ? P1 O1 Hg . 2 136.7(4) ? P1 O1 Hg . . 67.9(2) ? Hg O1 Hg 2 . 111.8(2) ? P1 O2 Hg . . 128.4(3) ? P1 O2 Hg . 7_566 129.9(3) ? Hg O2 Hg . 7_566 101.63(19) ? P2 O3 Hg . 8_656 129.0(3) ? P2 O3 Hg . 2_556 126.6(3) ? Hg O3 Hg 8_656 2_556 104.38(19) ? P2 O3 Hg . 7_566 53.3(2) ? Hg O3 Hg 8_656 7_566 103.80(18) ? Hg O3 Hg 2_556 7_566 118.39(19) ? P2 O4 Hg . 7_566 130.0(3) ? P2 O4 Hg . 2_556 54.6(2) ? Hg O4 Hg 7_566 2_556 119.31(19) ? P1 O5 P2 . . 135.0(4) y P1 O5 Hg . 8_656 110.0(3) ? P2 O5 Hg . 8_656 75.94(19) ? P1 O5 Hg . 2 68.5(2) ? P2 O5 Hg . 2 139.1(3) ? Hg O5 Hg 8_656 2 63.41(9) ? P1 O5 Hg . 7_566 73.3(2) ? P2 O5 Hg . 7_566 62.05(17) ? Hg O5 Hg 8_656 7_566 88.98(12) ? Hg O5 Hg 2 7_566 119.05(15) ? P2 O6 P1 4_564 . 128.4(3) y P2 O6 Hg 4_564 3 71.19(18) ? P1 O6 Hg . 3 137.7(3) ? P2 O6 Hg 4_564 7_566 157.4(3) ? P1 O6 Hg . 7_566 58.71(16) ? Hg O6 Hg 3 7_566 90.29(11) ? _journal_paper_doi 10.1107/S0108270199014067