#------------------------------------------------------------------------------ #$Date: 2010-01-30 15:59:17 +0200 (Sat, 30 Jan 2010) $ #$Revision: 966 $ #$URL: file:///home/coder/svn-repositories/cod/cif/2/2211650.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_2211650 _space_group_IT_number 14 _symmetry_space_group_name_Hall '-P 2yn' _symmetry_space_group_name_H-M 'P 1 21/n 1' _[local]_cod_cif_authors_sg_H-M 'P 21/n' loop_ _publ_author_name 'Khlissa, Faycel' 'F\'erid, Mokhtar' _publ_section_title ; Rubidium terbium polyphosphate ; _journal_issue 12 _journal_name_full 'Acta Crystallographica Section E' _journal_page_first i272 _journal_page_last i273 _journal_volume 62 _journal_year 2006 _chemical_formula_iupac 'Rb Tb (PO3)4' _chemical_formula_structural 'Rb Tb (PO3)4' _chemical_formula_sum 'O12 P4 Rb Tb' _chemical_formula_weight 560.27 _chemical_name_common 'rubidium terbium polyphosphate' _chemical_name_systematic 'rubidium terbium tetraphosphate' _symmetry_cell_setting monoclinic _atom_sites_solution_primary direct _atom_sites_solution_secondary difmap _audit_creation_method SHELXL97 _cell_angle_alpha 90.00 _cell_angle_beta 106.211(2) _cell_angle_gamma 90.00 _cell_formula_units_Z 4 _cell_length_a 10.3224(2) _cell_length_b 8.9071(3) _cell_length_c 10.9608(3) _cell_measurement_reflns_used 25 _cell_measurement_temperature 298(2) _cell_measurement_theta_max 15.10 _cell_measurement_theta_min 10.20 _cell_volume 967.70(5) _computing_cell_refinement 'CAD-4 EXPRESS' _computing_data_collection ; CAD-4 EXPRESS (Duisenberg, 1992; Mac\'i\et al., 1968)' _exptl_crystal_colour colourless _exptl_crystal_density_diffrn 3.846 _exptl_crystal_description prism _exptl_crystal_F_000 1032 _exptl_crystal_size_max 0.18 _exptl_crystal_size_mid 0.17 _exptl_crystal_size_min 0.17 _refine_diff_density_max 1.513 _refine_diff_density_min -2.124 _refine_ls_extinction_coef 0.0243(9) _refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc^2^\l^3^/sin(2\q)]^-1/4^ _refine_ls_extinction_method SHELXL97 _refine_ls_goodness_of_fit_ref 1.267 _refine_ls_matrix_type full _refine_ls_number_parameters 164 _refine_ls_number_reflns 2289 _refine_ls_number_restraints 0 _refine_ls_restrained_S_all 1.267 _refine_ls_R_factor_all 0.0295 _refine_ls_R_factor_gt 0.0248 _refine_ls_shift/su_max 0.001 _refine_ls_shift/su_mean 0.000 _refine_ls_structure_factor_coef Fsqd _refine_ls_weighting_details 'w=1/[\s^2^(Fo^2^)+(0.0501P)^2^+5.0496P] where P=(Fo^2^+2Fc^2^)/3' _refine_ls_weighting_scheme calc _refine_ls_wR_factor_gt 0.0647 _refine_ls_wR_factor_ref 0.0969 _reflns_number_gt 2138 _reflns_number_total 2289 _reflns_threshold_expression I>2\s(I) _[local]_cod_data_source_file wm2051.cif 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_ _diffrn_standard_refln_index_h _diffrn_standard_refln_index_k _diffrn_standard_refln_index_l 2 0 -8 3 3 -7 loop_ _atom_type_symbol _atom_type_description _atom_type_scat_dispersion_real _atom_type_scat_dispersion_imag _atom_type_scat_source O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' P P 0.1023 0.0942 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' Rb Rb -0.9393 2.9676 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' Tb Tb -0.1723 4.1537 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' loop_ _atom_site_type_symbol _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_occupancy Tb Tb 1.00094(3) 0.22745(3) 0.81726(3) 0.00404(15) Uani d 1 Rb Rb 1.30823(7) 0.56693(9) 1.04241(7) 0.0211(2) Uani d 1 P P1 1.24701(14) 0.47452(17) 0.72263(15) 0.0041(3) Uani d 1 P P2 1.54047(14) -0.32752(17) 1.36366(14) 0.0045(3) Uani d 1 P P3 1.35412(14) -0.09338(17) 1.24093(15) 0.0045(3) Uani d 1 P P4 1.32560(14) 0.10792(18) 1.02293(14) 0.0046(3) Uani d 1 O O1 1.1700(4) 0.4066(5) 0.8040(4) 0.0082(9) Uani d 1 O O2 1.3539(4) 0.5852(5) 0.7847(4) 0.0074(8) Uani d 1 O O3 1.3125(4) 0.3428(5) 0.6586(4) 0.0067(8) Uani d 1 O O4 1.1390(4) 0.5471(5) 0.6017(4) 0.0072(9) Uani d 1 O O5 1.4625(4) -0.4686(5) 1.3302(5) 0.0105(9) Uani d 1 O O6 1.5626(5) -0.2562(5) 1.4900(5) 0.0097(9) Uani d 1 O O7 1.4766(5) -0.2075(5) 1.2535(4) 0.0081(9) Uani d 1 O O8 1.3992(4) 0.0383(5) 1.3240(4) 0.0098(9) Uani d 1 O O9 1.2640(4) 0.3210(6) 1.2454(4) 0.0104(9) Uani d 1 O O10 1.3318(5) -0.0485(5) 1.0966(4) 0.0116(9) Uani d 1 O O11 1.1853(4) 0.1644(6) 0.9839(4) 0.0105(9) Uani d 1 O O12 1.4340(5) 0.2108(5) 1.0940(5) 0.0096(9) Uani d 1 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 Tb 0.0029(2) 0.0037(2) 0.0049(2) 0.00052(9) 0.00011(13) 0.00070(9) Rb 0.0207(4) 0.0300(4) 0.0117(4) 0.0039(3) 0.0030(3) -0.0021(3) P1 0.0032(6) 0.0049(8) 0.0043(7) 0.0006(5) 0.0011(5) 0.0007(5) P2 0.0036(6) 0.0034(7) 0.0056(7) 0.0004(5) -0.0001(5) -0.0005(6) P3 0.0027(6) 0.0044(7) 0.0053(7) 0.0000(5) -0.0006(5) 0.0012(6) P4 0.0041(6) 0.0051(7) 0.0036(7) 0.0001(5) -0.0006(5) 0.0003(6) O1 0.0091(19) 0.008(2) 0.008(2) -0.0034(17) 0.0039(17) 0.0010(17) O2 0.0073(19) 0.008(2) 0.007(2) -0.0036(16) 0.0022(17) -0.0042(16) O3 0.0039(18) 0.005(2) 0.010(2) -0.0010(15) 0.0012(16) -0.0027(17) O4 0.0035(18) 0.012(2) 0.007(2) 0.0005(16) 0.0020(16) 0.0005(17) O5 0.006(2) 0.006(2) 0.019(2) -0.0014(17) 0.0029(18) -0.0013(19) O6 0.009(2) 0.013(2) 0.008(2) -0.0003(17) 0.0031(18) -0.0009(17) O7 0.009(2) 0.005(2) 0.010(2) 0.0032(17) 0.0027(18) 0.0032(17) O8 0.012(2) 0.006(2) 0.012(2) -0.0012(17) 0.0037(18) -0.0015(18) O9 0.0037(19) 0.014(2) 0.013(2) 0.0021(18) 0.0002(17) -0.0051(19) O10 0.018(2) 0.007(2) 0.008(2) -0.0012(18) 0.0003(18) 0.0022(18) O11 0.0060(19) 0.016(2) 0.008(2) 0.0041(18) -0.0002(17) 0.0007(18) O12 0.008(2) 0.012(2) 0.008(2) -0.0054(17) 0.0017(18) -0.0014(18) 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 Tb O11 . 2.309(4) y Tb O8 4_565 2.347(4) y Tb O5 4 2.350(5) y Tb O6 2_757 2.386(5) y Tb O9 4_565 2.390(4) y Tb O1 . 2.399(4) y Tb O12 4_565 2.413(5) y Tb O2 2_746 2.457(4) y Tb Rb 4_565 4.0697(8) ? Tb Rb 3_767 4.3180(7) ? Tb Rb . 4.5743(8) ? Rb O8 2_757 2.923(4) y Rb O6 4_565 2.964(5) y Rb O1 . 2.970(5) y Rb O2 . 2.995(4) y Rb O5 1_565 3.127(5) y Rb O7 1_565 3.188(5) y Rb O9 . 3.244(5) y Rb O3 2_756 3.303(4) y Rb O12 . 3.415(5) y Rb O9 2_757 3.472(5) y Rb O10 1_565 3.474(5) y Rb P1 . 3.4822(17) ? P1 O1 . 1.480(4) y P1 O2 . 1.494(4) y P1 O3 . 1.609(4) y P1 O4 . 1.610(5) y P2 O6 . 1.482(5) y P2 O5 . 1.482(5) y P2 O3 3_857 1.609(4) y P2 O7 . 1.609(5) y P2 Rb 4_666 3.7205(17) ? P2 Rb 1_545 3.7837(17) ? P3 O8 . 1.478(5) ? P3 O9 2_747 1.481(4) ? P3 O10 . 1.585(5) ? P3 O7 . 1.598(5) ? P3 Rb 2_747 3.5650(17) ? P3 Rb 1_545 3.6794(18) ? P4 O11 . 1.479(4) ? P4 O12 . 1.487(5) ? P4 O10 . 1.602(5) ? P4 O4 2_746 1.603(4) ? O2 Tb 2_756 2.457(4) ? O3 P2 3_857 1.609(4) ? O3 Rb 2_746 3.303(4) ? O4 P4 2_756 1.603(4) ? O5 Tb 4_656 2.350(5) ? O5 Rb 1_545 3.127(5) ? O6 Tb 2_747 2.386(5) ? O6 Rb 4_666 2.964(5) ? O7 Rb 1_545 3.188(5) ? O8 Tb 4_666 2.347(4) ? O8 Rb 2_747 2.923(4) ? O9 P3 2_757 1.481(4) ? O9 Tb 4_666 2.390(4) ? O9 Rb 2_747 3.472(5) ? O10 Rb 1_545 3.474(5) ? O12 Tb 4_666 2.413(5) ? 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 O11 Tb O8 . 4_565 117.96(17) O11 Tb O5 . 4 80.18(17) O8 Tb O5 4_565 4 141.79(15) O11 Tb O6 . 2_757 71.60(16) O8 Tb O6 4_565 2_757 71.42(16) O5 Tb O6 4 2_757 85.05(16) O11 Tb O9 . 4_565 139.33(16) O8 Tb O9 4_565 4_565 75.23(16) O5 Tb O9 4 4_565 70.63(16) O6 Tb O9 2_757 4_565 78.09(16) O11 Tb O1 . . 75.92(16) O8 Tb O1 4_565 . 75.52(15) O5 Tb O1 4 . 142.58(15) O6 Tb O1 2_757 . 113.43(16) O9 Tb O1 4_565 . 142.64(16) O11 Tb O12 . 4_565 142.82(15) O8 Tb O12 4_565 4_565 79.93(16) O5 Tb O12 4 4_565 106.23(16) O6 Tb O12 2_757 4_565 144.33(16) O9 Tb O12 4_565 4_565 74.34(15) O1 Tb O12 . 4_565 78.12(16) O11 Tb O2 . 2_746 76.19(15) O8 Tb O2 4_565 2_746 143.93(15) O5 Tb O2 4 2_746 69.89(15) O6 Tb O2 2_757 2_746 142.00(15) O9 Tb O2 4_565 2_746 117.06(16) O1 Tb O2 . 2_746 76.66(15) O12 Tb O2 4_565 2_746 72.23(15) O11 Tb Rb . 4_565 123.59(12) O8 Tb Rb 4_565 4_565 117.76(11) O5 Tb Rb 4 4_565 49.96(12) O6 Tb Rb 2_757 4_565 119.77(12) O9 Tb Rb 4_565 4_565 52.85(12) O1 Tb Rb . 4_565 126.68(11) O12 Tb Rb 4_565 4_565 56.90(12) O2 Tb Rb 2_746 4_565 64.22(11) O11 Tb Rb . 3_767 110.46(11) O8 Tb Rb 4_565 3_767 39.63(11) O5 Tb Rb 4 3_767 103.92(11) O6 Tb Rb 2_757 3_767 40.98(12) O9 Tb Rb 4_565 3_767 53.41(12) O1 Tb Rb . 3_767 111.21(11) O12 Tb Rb 4_565 3_767 103.51(11) O2 Tb Rb 2_746 3_767 170.45(11) Rb Tb Rb 4_565 3_767 106.250(11) O11 Tb Rb . . 55.93(12) O8 Tb Rb 4_565 . 69.16(11) O5 Tb Rb 4 . 135.99(11) O6 Tb Rb 2_757 . 78.61(12) O9 Tb Rb 4_565 . 142.07(12) O1 Tb Rb . . 35.54(11) O12 Tb Rb 4_565 . 110.82(12) O2 Tb Rb 2_746 . 99.63(11) Rb Tb Rb 4_565 . 161.315(19) Rb Tb Rb 3_767 . 89.863(14) O8 Rb O6 2_757 4_565 55.97(13) O8 Rb O1 2_757 . 99.17(12) O6 Rb O1 4_565 . 85.86(13) O8 Rb O2 2_757 . 143.83(13) O6 Rb O2 4_565 . 97.90(13) O1 Rb O2 . . 50.19(12) O8 Rb O5 2_757 1_565 73.97(12) O6 Rb O5 4_565 1_565 114.85(13) O1 Rb O5 . 1_565 145.38(13) O2 Rb O5 . 1_565 141.89(12) O8 Rb O7 2_757 1_565 91.07(12) O6 Rb O7 4_565 1_565 92.63(13) O1 Rb O7 . 1_565 166.44(12) O2 Rb O7 . 1_565 116.93(12) O5 Rb O7 1_565 1_565 46.44(12) O8 Rb O9 2_757 . 48.28(12) O6 Rb O9 4_565 . 103.92(12) O1 Rb O9 . . 98.84(12) O2 Rb O9 . . 140.60(12) O5 Rb O9 1_565 . 50.91(11) O7 Rb O9 1_565 . 94.61(12) O8 Rb O3 2_757 2_756 101.92(12) O6 Rb O3 4_565 2_756 45.95(11) O1 Rb O3 . 2_756 76.80(12) O2 Rb O3 . 2_756 57.31(11) O5 Rb O3 1_565 2_756 137.65(12) O7 Rb O3 1_565 2_756 92.47(11) O9 Rb O3 . 2_756 149.39(10) O8 Rb O12 2_757 . 97.68(12) O6 Rb O12 4_565 . 145.64(12) O1 Rb O12 . . 76.47(12) O2 Rb O12 . . 93.09(12) O5 Rb O12 1_565 . 71.09(12) O7 Rb O12 1_565 . 111.11(12) O9 Rb O12 . . 51.59(11) O3 Rb O12 2_756 . 148.95(11) O8 Rb O9 2_757 2_757 52.91(12) O6 Rb O9 4_565 2_757 55.05(12) O1 Rb O9 . 2_757 139.67(11) O2 Rb O9 . 2_757 135.74(12) O5 Rb O9 1_565 2_757 62.25(11) O7 Rb O9 1_565 2_757 43.84(11) O9 Rb O9 . 2_757 83.283(18) O3 Rb O9 2_756 2_757 81.40(11) O12 Rb O9 . 2_757 129.60(11) O8 Rb O10 2_757 1_565 91.52(12) O6 Rb O10 4_565 1_565 59.17(12) O1 Rb O10 . 1_565 128.18(12) O2 Rb O10 . 1_565 94.93(12) O5 Rb O10 1_565 1_565 86.32(12) O7 Rb O10 1_565 1_565 41.98(11) O9 Rb O10 . 1_565 124.42(11) O3 Rb O10 2_756 1_565 51.38(11) O12 Rb O10 . 1_565 151.97(11) O9 Rb O10 2_757 1_565 42.32(11) O8 Rb P1 2_757 . 122.08(10) O6 Rb P1 4_565 . 91.96(10) O1 Rb P1 . . 24.94(8) O2 Rb P1 . . 25.26(8) O5 Rb P1 1_565 . 152.81(9) O7 Rb P1 1_565 . 142.03(9) O9 Rb P1 . . 120.66(9) O3 Rb P1 2_756 . 64.90(8) O12 Rb P1 . . 84.31(9) O9 Rb P1 2_757 . 144.66(8) O10 Rb P1 1_565 . 112.93(8) O1 P1 O2 . . 116.6(3) O1 P1 O3 . . 109.1(3) O2 P1 O3 . . 109.5(2) O1 P1 O4 . . 107.2(2) O2 P1 O4 . . 111.3(3) O3 P1 O4 . . 102.2(2) O1 P1 Rb . . 57.79(19) O2 P1 Rb . . 58.80(17) O3 P1 Rb . . 129.11(18) O4 P1 Rb . . 128.55(17) O6 P2 O5 . . 121.8(3) O6 P2 O3 . 3_857 105.8(3) O5 P2 O3 . 3_857 111.2(2) O6 P2 O7 . . 109.9(3) O5 P2 O7 . . 107.3(3) O3 P2 O7 3_857 . 98.5(2) O6 P2 Rb . 4_666 48.86(19) O5 P2 Rb . 4_666 158.7(2) O3 P2 Rb 3_857 4_666 62.55(16) O7 P2 Rb . 4_666 93.98(18) O6 P2 Rb . 1_545 150.3(2) O5 P2 Rb . 1_545 53.11(19) O3 P2 Rb 3_857 1_545 102.55(17) O7 P2 Rb . 1_545 56.38(18) Rb P2 Rb 4_666 1_545 146.06(5) O8 P3 O9 . 2_747 118.2(3) O8 P3 O10 . . 110.4(3) O9 P3 O10 2_747 . 109.7(3) O8 P3 O7 . . 110.3(3) O9 P3 O7 2_747 . 108.5(3) O10 P3 O7 . . 97.9(3) O8 P3 Rb . 2_747 52.94(18) O9 P3 Rb 2_747 2_747 65.5(2) O10 P3 Rb . 2_747 126.82(19) O7 P3 Rb . 2_747 134.85(18) O8 P3 Rb . 1_545 169.51(19) O9 P3 Rb 2_747 1_545 70.3(2) O10 P3 Rb . 1_545 70.03(18) O7 P3 Rb . 1_545 59.73(18) Rb P3 Rb 2_747 1_545 135.76(5) O11 P4 O12 . . 118.4(3) O11 P4 O10 . . 109.9(3) O12 P4 O10 . . 110.7(3) O11 P4 O4 . 2_746 107.8(2) O12 P4 O4 . 2_746 109.7(3) O10 P4 O4 . 2_746 98.6(3) P1 O1 Tb . . 146.2(3) P1 O1 Rb . . 97.3(2) Tb O1 Rb . . 116.46(16) P1 O2 Tb . 2_756 126.8(2) P1 O2 Rb . . 95.9(2) Tb O2 Rb 2_756 . 137.18(17) P2 O3 P1 3_857 . 131.0(3) P2 O3 Rb 3_857 2_746 91.84(18) P1 O3 Rb . 2_746 135.0(2) P4 O4 P1 2_756 . 124.5(3) P2 O5 Tb . 4_656 139.2(3) P2 O5 Rb . 1_545 104.6(2) Tb O5 Rb 4_656 1_545 94.91(15) P2 O6 Tb . 2_747 142.4(3) P2 O6 Rb . 4_666 109.0(2) Tb O6 Rb 2_747 4_666 107.15(17) P3 O7 P2 . . 129.5(3) P3 O7 Rb . 1_545 94.6(2) P2 O7 Rb . 1_545 98.8(2) P3 O8 Tb . 4_666 138.8(3) P3 O8 Rb . 2_747 103.3(2) Tb O8 Rb 4_666 2_747 109.57(16) P3 O9 Tb 2_757 4_666 148.8(3) P3 O9 Rb 2_757 . 89.9(2) Tb O9 Rb 4_666 . 91.20(14) P3 O9 Rb 2_757 2_747 86.0(2) Tb O9 Rb 4_666 2_747 93.04(15) Rb O9 Rb . 2_747 175.69(14) P3 O10 P4 . . 134.1(3) P3 O10 Rb . 1_545 84.58(19) P4 O10 Rb . 1_545 141.3(2) P4 O11 Tb . . 146.7(3) P4 O12 Tb . 4_666 129.2(3) P4 O12 Rb . . 106.8(2) Tb O12 Rb 4_666 . 86.79(13) _cod_database_code 2211650