#------------------------------------------------------------------------------ #$Date: 2025-07-01 16:04:19 +0300 (Tue, 01 Jul 2025) $ #$Revision: 1352 $ #$URL: svn://localhost/testcod/cif/4/00/00/4000083.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_4000083 loop_ _publ_author_name 'Colodrero, Rosario M. P.' 'Papathanasiou, Konstantinos E.' 'Stavgianoudaki, Nikoleta' 'Olivera-Pastor, Pascual' 'Losilla, Enrique R.' 'Aranda, Miguel A. G.' 'Le\'on-Reina, Laura' 'Sanz, Jes\'us' 'Sobrados, Isabel' 'Choquesillo-Lazarte, Duane' 'Garc\'ia-Ruiz, Juan M.' 'Atienzar, Pedro' 'Rey, Fernando' 'Demadis, Konstantinos D.' 'Cabeza, Aurelio' _publ_section_title ; Multifunctional Luminescent and Proton-Conducting Lanthanide Carboxyphosphonate Open-Framework Hybrids Exhibiting Crystalline-to-Amorphous-to-Crystalline Transformations ; _journal_issue 19 _journal_name_full 'Chemistry of Materials' _journal_page_first 3780 _journal_page_last 3792 _journal_paper_doi 10.1021/cm302381k _journal_volume 24 _journal_year 2012 _chemical_formula_moiety 'C8 H43 La3 O40 P4' _chemical_formula_sum 'C8 H43 La3 O40 P4' _chemical_formula_weight 1319.66 _space_group_IT_number 45 _space_group_name_Hall 'I 2 -2c' _space_group_name_H-M_alt 'I b a 2' _symmetry_cell_setting orthorhombic _symmetry_Int_Tables_number 45 _symmetry_space_group_name_H-M 'I b a 2' _audit_creation_date 2012-02-29T20:20 _audit_creation_method 'from EXP file using GSAS2CIF' _audit_update_record ' 2012-02-29T20:20 Initial CIF as created by GSAS2CIF' _cell_angle_alpha 90.0 _cell_angle_beta 90.0 _cell_angle_gamma 90.0 _cell_formula_units_Z 4 _cell_length_a 13.4677(4) _cell_length_b 26.8557(5) _cell_length_c 11.1160(5) _cell_measurement_temperature 293 _cell_volume 4020.5(2) _computing_structure_refinement GSAS _diffrn_ambient_temperature 293 _diffrn_measurement_device_type 'PANalytical X'PERT PRO' _diffrn_radiation_probe x-ray _diffrn_radiation_type 'Cu ka' _diffrn_radiation_wavelength 1.5406 _diffrn_source 'sealed X-ray tube' _diffrn_source_target Cu _diffrn_source_type 'PANalytical X'PERT PRO' _exptl_absorpt_correction_T_max 1.00000 _exptl_absorpt_correction_T_min 1.00000 _exptl_absorpt_process_details ; GSAS Absorption/surface roughness correction: function number 0 No correction is applied. ; _exptl_crystal_colour colorless _exptl_crystal_density_diffrn 2.109 _pd_block_id 2012-02-29T20:20|LAHPAA-16H2O_IBA2|LaHPAA|X'PERT _pd_calc_method 'Rietveld Refinement' _pd_instr_location ' ?' _pd_meas_2theta_range_inc 0.017 _pd_meas_2theta_range_max 99.9904 _pd_meas_2theta_range_min 4.0084 _pd_phase_name La3(H0.75O3PCHOHCOO)4(H2O)16 _pd_proc_2theta_range_inc 0.017 _pd_proc_2theta_range_max 99.96514 _pd_proc_2theta_range_min 3.98314 _pd_proc_info_datetime 2012-02-29T20:20:19 _pd_proc_info_excluded_regions ' ?' _pd_proc_ls_background_function ; GSAS Background function number 7 with 36 terms. Linear interpolation 1: 2265.29 2: 1698.54 3: 1478.47 4: 1383.86 5: 1191.01 6: 1148.03 7: 1214.55 8: 1031.55 9: 1013.15 10: 1006.86 11: 920.670 12: 1009.17 13: 1026.60 14: 885.518 15: 813.190 16: 836.386 17: 753.410 18: 872.870 19: 769.631 20: 793.633 21: 821.682 22: 722.718 23: 775.155 24: 769.828 25: 723.970 26: 751.111 27: 732.091 28: 756.167 29: 774.641 30: 779.443 31: 761.918 32: 772.403 33: 754.121 34: 690.311 35: 744.256 36: 791.215 ; _pd_proc_ls_peak_cutoff 0.00300 _pd_proc_ls_pref_orient_corr ; March-Dollase AXIS 1 Ratio= 0.50726 h= 0.000 k= 1.000 l= 0.000 Prefered orientation correction range: Min= 0.36128, Max= 7.66133 ; _pd_proc_ls_profile_function ; CW Profile function number 4 with 18 terms Pseudovoigt profile coefficients as parameterized in P. Thompson, D.E. Cox & J.B. Hastings (1987). J. Appl. Cryst.,20,79-83. Asymmetry correction of L.W. Finger, D.E. Cox & A. P. Jephcoat (1994). J. Appl. Cryst.,27,892-900. Microstrain broadening by P.W. Stephens, (1999). J. Appl. Cryst.,32,281-289. #1(GU) = 0.000 #2(GV) = 0.000 #3(GW) = 3.931 #4(GP) = 0.000 #5(LX) = 0.000 #6(ptec) = 0.00 #7(trns) = 0.00 #8(shft) = 0.0000 #9(sfec) = 0.00 #10(S/L) = 0.0207 #11(H/L) = 0.0191 #12(eta) = 0.9022 #13(S400 ) = 5.4E-06 #14(S040 ) = 4.5E-04 #15(S004 ) = 1.7E-02 #16(S220 ) = 1.9E-03 #17(S202 ) = 4.2E-03 #18(S022 ) = 2.9E-02 Peak tails are ignored where the intensity is below 0.0030 times the peak Aniso. broadening axis 0.0 0.0 1.0 ; _pd_proc_ls_prof_R_factor 0.0631 _pd_proc_ls_prof_wR_expected 0.0268 _pd_proc_ls_prof_wR_factor 0.0862 _pd_spec_mounting ' ?' _refine_ls_goodness_of_fit_all 3.49 _refine_ls_matrix_type full _refine_ls_number_parameters 128 _refine_ls_number_restraints 62 _refine_ls_R_Fsqd_factor 0.13667 _refine_ls_shift/su_max 0.05 _refine_ls_shift/su_mean 0.02 _reflns_d_resolution_high 1.006 _reflns_d_resolution_low 6.019 _reflns_limit_h_max 13 _reflns_limit_h_min 0 _reflns_limit_k_max 26 _reflns_limit_k_min 0 _reflns_limit_l_max 11 _reflns_limit_l_min 0 _reflns_number_total 1102 _cod_data_source_file cm302381k_si_002.cif _cod_data_source_block LAHPA-I _cod_original_cell_volume 4020.49(26) _cod_original_formula_sum 'C8 H43 La3 O40 P4' _cod_database_code 4000083 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+1/2,-y+1/2,+z 4 -x,-y,+z 101 +x+1/2,+y+1/2,+z+1/2 102 -x,+y,+z+1/2 103 +x,-y,+z+1/2 104 -x+1/2,-y+1/2,+z+1/2 loop_ _atom_site_type_symbol _atom_site_label _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy _atom_site_thermal_displace_type _atom_site_U_iso_or_equiv _atom_site_symmetry_multiplicity La La1 0.5 0.5 0.5459(25) 1.0 Uiso 0.01 4 La La2 0.6506(4) 0.27938(9) 0.2534(23) 1.0 Uiso 0.01 8 P P1 0.6942(13) 0.3040(4) -0.0820(23) 1.0 Uiso 0.01 8 P P2 0.7069(14) 0.4065(4) 0.5610(31) 1.0 Uiso 0.01 8 O O1 0.6602(22) 0.3006(8) 0.0483(20) 1.0 Uiso 0.01 8 O O2 0.7005(14) 0.2187(8) 0.405(4) 1.0 Uiso 0.01 8 O O3 0.7005(24) 0.3545(5) -0.1452(30) 1.0 Uiso 0.01 8 C C1 0.3954(18) 0.2694(11) 0.32853 1.0 Uiso 0.01 8 O O4 0.4830(20) 0.2717(12) 0.3950(25) 1.0 Uiso 0.01 8 C C2 0.9012(19) 0.2301(18) 0.1944(9) 1.0 Uiso 0.01 8 O O5 0.8184(22) 0.2401(9) 0.1430(24) 1.0 Uiso 0.01 8 O O6 0.4753(23) 0.2695(12) 0.1248(25) 1.0 Uiso 0.01 8 O O7 0.7615(24) 0.3797(8) 0.662(4) 1.0 Uiso 0.01 8 O O8 0.7676(24) 0.4157(9) 0.443(4) 1.0 Uiso 0.01 8 O O9 0.6660(19) 0.4571(6) 0.605(4) 1.0 Uiso 0.01 8 C C3 0.6053(17) 0.3667(8) 0.5145(30) 1.0 Uiso 0.01 8 O O10 0.6563(26) 0.3251(7) 0.4634(31) 1.0 Uiso 0.01 8 C C4 0.5472(19) 0.3909(8) 0.4107(34) 1.0 Uiso 0.01 8 O O11 0.5636(31) 0.3612(6) 0.3206(32) 1.0 Uiso 0.01 8 O O12 0.5730(23) 0.4344(7) 0.3750(33) 1.0 Uiso 0.01 8 O Ow1 0.606(4) 0.1929(8) 0.139(5) 1.0 Uiso 0.01 8 O Ow2 0.5481(29) 0.1665(7) 0.521(6) 1.0 Uiso 0.01 8 O Ow3 0.5339(32) 0.0732(7) 0.282(8) 1.0 Uiso 0.01 8 O Ow4 0.8096(29) 0.3438(8) 0.294(7) 1.0 Uiso 0.01 8 O Ow5 0.5241(25) 0.5843(7) 0.6305(32) 1.0 Uiso 0.01 8 O Ow6 0.6235(18) 0.5617(7) 0.426(4) 1.0 Uiso 0.01 8 O Ow7 0.6736(21) 0.0791(9) 0.472(4) 1.0 Uiso 0.01 8 O Ow9 0.8177(35) 0.4992(8) 0.629(4) 1.0 Uiso 0.01 8 loop_ _atom_type_symbol _atom_type_number_in_cell _atom_type_scat_dispersion_real _atom_type_scat_dispersion_imag _atom_type_scat_Cromer_Mann_a1 _atom_type_scat_Cromer_Mann_a2 _atom_type_scat_Cromer_Mann_a3 _atom_type_scat_Cromer_Mann_a4 _atom_type_scat_Cromer_Mann_b1 _atom_type_scat_Cromer_Mann_b2 _atom_type_scat_Cromer_Mann_b3 _atom_type_scat_Cromer_Mann_b4 _atom_type_scat_Cromer_Mann_c _atom_type_scat_source La 12.0 0.000 0.000 20.5780 2.94817 19.5990 0.24448 11.3727 18.7726 3.28719 133.124 2.14678 International_Tables_Vol_C P 16.0 0.000 0.000 6.43450 1.90670 4.17910 27.1570 1.78000 0.52600 1.49080 68.1645 1.11490 International_Tables_Vol_C O 160.0 0.000 0.000 3.04850 13.2771 2.28680 5.70110 1.54630 0.32390 0.86700 32.9089 0.25080 International_Tables_Vol_C C 32.0 0.000 0.000 2.31000 20.8439 1.02000 10.2075 1.58860 0.56870 0.86500 51.6512 0.21560 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 _geom_angle_site_symmetry_1 _geom_angle_site_symmetry_2 _geom_angle_site_symmetry_3 _geom_angle_publ_flag O9 La1 O9 150.5(15) 1_555 . 4_665 N O9 La1 Ow5 101.3(7) 1_555 . 1_555 N O9 La1 Ow5 67.1(7) 1_555 . 4_665 N O9 La1 Ow6 82.4(9) 1_555 . 1_555 N O9 La1 Ow6 112.5(6) 1_555 . 4_665 N O9 La1 Ow5 67.1(7) 4_665 . 1_555 N O9 La1 Ow5 101.3(7) 4_665 . 4_665 N O9 La1 Ow6 112.5(6) 4_665 . 1_555 N O9 La1 Ow6 82.4(9) 4_665 . 4_665 N Ow5 La1 Ow5 135.3(12) 1_555 . 4_665 N Ow5 La1 Ow6 62.9(5) 1_555 . 1_555 N Ow5 La1 Ow6 146.2(8) 1_555 . 4_665 N Ow5 La1 Ow6 146.2(8) 4_665 . 1_555 N Ow5 La1 Ow6 62.9(5) 4_665 . 4_665 N Ow6 La1 Ow6 120.9(15) 1_555 . 4_665 N O1 La2 O2 144.6(10) 1_555 . 1_555 N O1 La2 O4 128.0(11) 1_555 . 1_555 N O1 La2 O10 137.9(8) 1_555 . 1_555 N O1 La2 O11 95.7(8) 1_555 . 1_555 N O1 La2 Ow1 76.4(11) 1_555 . 1_555 N O2 La2 O4 77.4(7) 1_555 . 1_555 N O2 La2 O10 72.1(8) 1_555 . 1_555 N O2 La2 O11 119.4(8) 1_555 . 1_555 N O2 La2 Ow1 79.2(11) 1_555 . 1_555 N O4 La2 O10 63.5(11) 1_555 . 1_555 N O4 La2 O11 62.0(10) 1_555 . 1_555 N O4 La2 Ow1 91.2(13) 1_555 . 1_555 N O10 La2 O11 50.6(7) 1_555 . 1_555 N O10 La2 Ow1 145.0(12) 1_555 . 1_555 N O11 La2 Ow1 139.2(14) 1_555 . 1_555 N O1 P1 O2 110.0(13) 1_555 . 104_654 N O1 P1 O3 120.4(13) 1_555 . 1_555 N O1 P1 C1 106.8(11) 1_555 . 102_544 N O2 P1 O3 104.8(12) 104_654 . 1_555 N O2 P1 C1 110.7(11) 104_654 . 102_544 N O3 P1 C1 103.8(11) 1_555 . 102_544 N O7 P2 O8 116.1(14) 1_555 . 1_555 N O7 P2 O9 110.5(12) 1_555 . 1_555 N O7 P2 C3 107.2(10) 1_555 . 1_555 N O8 P2 O9 108.4(11) 1_555 . 1_555 N O8 P2 C3 104.5(11) 1_555 . 1_555 N O9 P2 C3 109.8(11) 1_555 . 1_555 N La2 O1 P1 162.4(17) 1_555 . 1_555 N La2 O2 P1 125.5(14) 1_555 . 104_655 N P1 C1 O4 104.4(12) 102_545 . 1_555 N P1 C1 C2 125.1(23) 102_545 . 3_455 N O4 C1 C2 119.0(15) 1_555 . 3_455 N La2 O4 C1 113.2(17) 1_555 . 1_555 N C1 C2 O5 113.4(15) 3_555 . 1_555 N C1 C2 O6 130.7(17) 3_555 . 3_555 N O5 C2 O6 114.4(17) 1_555 . 3_555 N La1 O9 P2 127.9(14) 1_555 . 1_555 N P2 C3 O10 102.2(12) 1_555 . 1_555 N P2 C3 C4 110.4(16) 1_555 . 1_555 N O10 C3 C4 106.0(13) 1_555 . 1_555 N La2 O10 C3 134.5(15) 1_555 . 1_555 N C3 C4 O11 103.5(12) 1_555 . 1_555 N C3 C4 O12 118.6(17) 1_555 . 1_555 N O11 C4 O12 106.0(16) 1_555 . 1_555 N La2 O11 C4 144.8(16) 1_555 . 1_555 N loop_ _geom_bond_atom_site_label_1 _geom_bond_atom_site_label_2 _geom_bond_distance _geom_bond_site_symmetry_1 _geom_bond_site_symmetry_2 _geom_bond_publ_flag La1 O9 2.600(24) . 1_555 N La1 O9 2.600(24) . 4_665 N La1 O12 2.770(23) . 1_555 N La1 O12 2.770(23) . 4_665 N La1 Ow5 2.472(19) . 1_555 N La1 Ow5 2.472(19) . 4_665 N La1 Ow6 2.698(24) . 1_555 N La1 Ow6 2.698(24) . 4_665 N La2 P1 3.568(16) . 104_655 N La2 O1 2.354(19) . 1_555 N La2 O2 2.437(24) . 1_555 N La2 O4 2.759(34) . 1_555 N La2 O5 2.780(30) . 1_555 N La2 O6 2.77(4) . 1_555 N La2 O10 2.639(29) . 1_555 N La2 O11 2.599(25) . 1_555 N La2 Ow1 2.718(32) . 1_555 N La2 Ow4 2.788(33) . 1_555 N P1 La2 3.568(16) . 104_654 N P1 O1 1.522(10) . 1_555 N P1 O2 1.550(10) . 104_654 N P1 O3 1.529(10) . 1_555 N P1 C1 1.820(10) . 102_654 N P1 O4 2.553(19) . 102_654 N P2 O7 1.524(10) . 1_555 N P2 O8 1.560(10) . 1_555 N P2 O9 1.548(9) . 1_555 N P2 C3 1.812(10) . 1_555 N P2 O10 2.534(18) . 1_555 N P2 O12 2.844(33) . 1_555 N O1 La2 2.354(19) . 1_555 N O1 P1 1.522(10) . 1_555 N O1 O2 2.516(19) . 104_654 N O1 O3 2.648(18) . 1_555 N O1 O4 2.69(4) . 102_654 N O1 O5 2.879(29) . 1_555 N O1 O6 2.762(33) . 1_555 N O2 La2 2.437(24) . 1_555 N O2 P1 1.550(10) . 104_655 N O2 O1 2.516(19) . 104_655 N O2 O3 2.438(18) . 104_655 N O2 O5 2.88(5) . 104_655 N O2 O10 2.992(28) . 1_555 N O2 Ow2 2.800(20) . 1_555 N O3 P1 1.529(10) . 1_555 N O3 O1 2.648(18) . 1_555 N O3 O2 2.438(18) . 104_654 N O3 O7 2.39(4) . 1_554 N O3 Ow6 2.602(19) . 103_564 N O3 Ow7 2.787(20) . 104_654 N C1 P1 1.820(10) . 102_655 N C1 O4 1.394(10) . 1_555 N C1 C2 1.494(10) . 3_455 N C1 O5 2.323(19) . 3_455 N C1 O6 2.507(18) . 1_555 N O4 La2 2.759(34) . 1_555 N O4 P1 2.553(19) . 102_655 N O4 O1 2.69(4) . 102_655 N O4 C1 1.394(10) . 1_555 N O4 C2 2.489(18) . 3_455 N O4 O6 2.616(34) . 102_655 N O4 O10 2.84(4) . 1_555 N O4 O11 2.76(5) . 1_555 N C2 C1 1.494(10) . 3_555 N C2 O4 2.489(18) . 3_555 N C2 O5 1.281(10) . 1_555 N C2 O6 1.263(10) . 3_555 N O5 La2 2.780(30) . 1_555 N O5 O1 2.879(29) . 1_555 N O5 O2 2.88(5) . 104_654 N O5 C1 2.323(19) . 3_555 N O5 C2 1.281(10) . 1_555 N O5 O6 2.139(19) . 3_555 N O5 O10 2.677(20) . 104_654 N O6 La2 2.77(4) . 1_555 N O6 O1 2.762(33) . 1_555 N O6 C1 2.507(18) . 1_555 N O6 O4 2.616(34) . 102_654 N O6 C2 1.263(10) . 3_455 N O6 O5 2.139(19) . 3_455 N O6 O10 2.93(5) . 102_654 N O6 Ow1 2.71(5) . 1_555 N O7 P2 1.524(10) . 1_555 N O7 O3 2.39(4) . 1_556 N O7 O8 2.618(19) . 1_555 N O7 O9 2.525(18) . 1_555 N O7 Ow1 2.66(5) . 104_655 N O8 P2 1.560(10) . 1_555 N O8 O7 2.618(19) . 1_555 N O8 O9 2.521(19) . 1_555 N O8 O10 2.866(33) . 1_555 N O8 O12 2.78(5) . 1_555 N O8 Ow4 2.61(6) . 1_555 N O9 La1 2.600(24) . 1_555 N O9 P2 1.548(9) . 1_555 N O9 O7 2.525(18) . 1_555 N O9 O8 2.521(19) . 1_555 N O9 O12 2.92(4) . 1_555 N O9 Ow5 2.804(20) . 4_665 N O9 Ow9 2.35(5) . 1_555 N C3 P2 1.812(10) . 1_555 N C3 O10 1.430(11) . 1_555 N C3 C4 1.538(10) . 1_555 N C3 O11 2.232(18) . 1_555 N C3 O12 2.429(19) . 1_555 N C3 Ow5 2.53(4) . 4_665 N O10 La2 2.639(29) . 1_555 N O10 P2 2.534(18) . 1_555 N O10 O2 2.992(28) . 1_555 N O10 O4 2.84(4) . 1_555 N O10 O5 2.677(20) . 104_655 N O10 O6 2.93(5) . 102_655 N O10 O8 2.866(33) . 1_555 N O10 C3 1.430(11) . 1_555 N O10 C4 2.372(18) . 1_555 N O10 O11 2.239(33) . 1_555 N O10 Ow4 2.84(6) . 1_555 N C4 C3 1.538(10) . 1_555 N C4 O10 2.372(18) . 1_555 N C4 O11 1.299(11) . 1_555 N C4 O12 1.282(10) . 1_555 N O11 La2 2.599(25) . 1_555 N O11 O4 2.76(5) . 1_555 N O11 C3 2.232(18) . 1_555 N O11 O10 2.239(33) . 1_555 N O11 C4 1.299(11) . 1_555 N O11 O12 2.062(18) . 1_555 N O11 Ow5 2.627(18) . 103_564 N O12 La1 2.770(23) . 1_555 N O12 P2 2.844(33) . 1_555 N O12 O8 2.78(5) . 1_555 N O12 O9 2.92(4) . 1_555 N O12 C3 2.429(19) . 1_555 N O12 C4 1.282(10) . 1_555 N O12 O11 2.062(18) . 1_555 N O12 Ow5 2.842(19) . 103_564 N O12 Ow6 2.708(20) . 4_665 N Ow1 La2 2.718(32) . 1_555 N Ow1 O6 2.71(5) . 1_555 N Ow1 O7 2.66(5) . 104_654 N Ow1 Ow2 2.55(5) . 102_654 N Ow2 O2 2.800(20) . 1_555 N Ow2 Ow1 2.55(5) . 102_655 N Ow2 Ow7 2.94(4) . 1_555 N Ow3 Ow7 2.84(8) . 1_555 N Ow4 La2 2.788(33) . 1_555 N Ow4 O8 2.61(6) . 1_555 N Ow4 O10 2.84(6) . 1_555 N Ow5 La1 2.472(19) . 1_555 N Ow5 O9 2.804(20) . 4_665 N Ow5 C3 2.53(4) . 4_665 N Ow5 O11 2.627(18) . 103_565 N Ow5 O12 2.842(19) . 103_565 N Ow5 Ow6 2.705(21) . 1_555 N Ow6 La1 2.698(24) . 1_555 N Ow6 O3 2.602(19) . 103_565 N Ow6 O12 2.708(20) . 4_665 N Ow6 Ow5 2.705(21) . 1_555 N Ow6 Ow7 2.821(20) . 2_655 N Ow7 O3 2.787(20) . 104_655 N Ow7 Ow2 2.94(4) . 1_555 N Ow7 Ow3 2.84(8) . 1_555 N Ow7 Ow6 2.821(20) . 2_645 N Ow7 Ow9 2.766(20) . 2_645 N Ow9 O9 2.35(5) . 1_555 N Ow9 Ow7 2.766(20) . 2_655 N