#------------------------------------------------------------------------------ #$Date: 2025-07-01 16:04:19 +0300 (Tue, 01 Jul 2025) $ #$Revision: 1352 $ #$URL: svn://localhost/testcod/cif/4/00/00/4000084.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_4000084 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 60 _space_group_name_Hall '-P 2n 2c' _space_group_name_H-M_alt 'P c a n' _symmetry_cell_setting orthorhombic _symmetry_space_group_name_H-M 'P c a n' _audit_creation_date 2012-02-29T20:32 _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 13.36042(33) _cell_length_b 26.2820(8) _cell_length_c 11.26679(32) _cell_measurement_temperature 293 _cell_volume 3956.20(19) _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 K\a' _diffrn_radiation_wavelength 1.5406 _diffrn_source 'Cu ka' _diffrn_source_target Cu _diffrn_source_type 'sealed X-ray tube' _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_density_diffrn 2.143 _pd_block_id 2012-02-29T20:20|LAHPAA-16H2O_IBA2|LaHPAA|X'PERT _pd_calc_method 'Rietveld Refinement' _pd_char_colour colourless _pd_instr_location ' ?' _pd_meas_2theta_range_inc 0.0167 _pd_meas_2theta_range_max 99.9395 _pd_meas_2theta_range_min 5.0 _pd_phase_name La3(H0.75O3PCHOHCOO)4(H2O)16 _pd_proc_2theta_range_inc 0.0167 _pd_proc_2theta_range_max 99.95963 _pd_proc_2theta_range_min 5.02012 _pd_proc_info_datetime 2012-03-21T10:03:43 _pd_proc_info_excluded_regions ' ?' _pd_proc_ls_background_function ; GSAS Background function number 7 with 20 terms. Linear interpolation 1: 1698.63 2: 1254.96 3: 1023.74 4: 785.586 5: 812.510 6: 679.624 7: 660.652 8: 680.754 9: 579.335 10: 573.322 11: 543.785 12: 522.408 13: 512.057 14: 504.528 15: 489.075 16: 517.303 17: 514.870 18: 518.787 19: 497.190 20: 508.284 ; _pd_proc_ls_peak_cutoff 0.00300 _pd_proc_ls_pref_orient_corr ; March-Dollase AXIS 1 Ratio= 0.87339 h= 0.000 k= 1.000 l= 0.000 Prefered orientation correction range: Min= 0.81622, Max= 1.50102 ; _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) = 13.393 #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) = 0.0263 #11(H/L) = 0.0180 #12(eta) = 0.8691 #13(S400 ) = 3.7E-03 #14(S040 ) = 4.4E-03 #15(S004 ) = 3.9E-02 #16(S220 ) = 9.1E-03 #17(S202 ) = 9.5E-03 #18(S022 ) = -2.8E-03 Peak tails are ignored where the intensity is below 0.0030 times the peak Aniso. broadening axis 0.0 1.0 0.0 ; _pd_proc_ls_prof_R_factor 0.0433 _pd_proc_ls_prof_wR_expected 0.0315 _pd_proc_ls_prof_wR_factor 0.0553 _pd_spec_mounting ' ?' _refine_ls_goodness_of_fit_all 1.81 _refine_ls_matrix_type full _refine_ls_number_parameters 115 _refine_ls_number_restraints 38 _refine_ls_R_Fsqd_factor 0.06210 _refine_ls_shift/su_max 0.05 _refine_ls_shift/su_mean 0.01 _reflns_d_resolution_high 1.006 _reflns_d_resolution_low 6.680 _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 2036 _cod_data_source_file cm302381k_si_002.cif _cod_data_source_block LAHPA-II _cod_original_cell_volume 3956.20(24) _cod_database_code 4000084 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 -x,+y,+z+1/2 3 +x+1/2,-y+1/2,+z 4 -x+1/2,-y+1/2,+z+1/2 -1 -x,-y,-z -2 +x,-y,-z+1/2 -3 -x+1/2,+y+1/2,-z -4 +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 La2 0.34141(23) 0.78148(11) 1.02779(27) 1.0 Uiso 0.01 8 P P1 0.1837(7) 0.68892(33) 0.8601(8) 1.0 Uiso 0.01 8 O O2 0.2840(9) 0.7171(7) 0.8692(15) 1.0 Uiso 0.01 8 O O3 0.1883(16) 0.6357(4) 0.9170(14) 1.0 Uiso 0.01 8 O O1 0.1487(12) 0.6847(6) 0.7304(8) 1.0 Uiso 0.01 8 C C1 0.0894(11) 0.7254(7) 0.9390(11) 1.0 Uiso 0.01 8 O O4 0.0031(10) 0.7303(9) 0.8690(19) 1.0 Uiso 0.01 8 C C2 0.0938(13) 0.7235(15) 1.0727(11) 1.0 Uiso 0.01 8 O O5 0.1762(12) 0.7304(10) 1.1204(15) 1.0 Uiso 0.01 8 O O6 0.0174(13) 0.7103(10) 1.1265(15) 1.0 Uiso 0.01 8 La La1 0.5113(4) 1.0 0.75 1.0 Uiso 0.01 4 P P2 0.2925(8) 0.91401(34) 0.7054(8) 1.0 Uiso 0.01 8 O O9 0.3748(12) 0.9480(6) 0.6517(17) 1.0 Uiso 0.01 8 O O8 0.2212(14) 0.9452(6) 0.7843(15) 1.0 Uiso 0.01 8 O O7 0.2338(13) 0.8860(6) 0.6070(12) 1.0 Uiso 0.01 8 C C3 0.3521(14) 0.8664(5) 0.7976(14) 1.0 Uiso 0.01 8 O O10 0.3018(17) 0.8197(5) 0.7939(20) 1.0 Uiso 0.01 8 C C4 0.3996(23) 0.8909(9) 0.9047(14) 1.0 Uiso 0.01 8 O O12 0.4544(18) 0.9281(8) 0.8862(19) 1.0 Uiso 0.01 8 O O11 0.3889(16) 0.8688(7) 1.0008(13) 1.0 Uiso 0.01 8 O Ow1 0.3860(19) 0.6896(9) 1.1341(21) 1.0 Uiso 0.01 8 O Ow4 0.1729(19) 0.8412(8) 1.0442(19) 1.0 Uiso 0.01 8 O Ow5 0.5784(18) 0.9031(10) 0.7089(23) 1.0 Uiso 0.01 8 O Ow6 0.6387(17) 0.9857(8) 0.9358(20) 1.0 Uiso 0.01 8 O Ow2 0.0568(22) 0.1572(8) 0.2531(26) 1.0 Uiso 0.01 8 O Ow3 0.1956(18) 0.0559(9) 0.4436(20) 1.0 Uiso 0.01 8 O Ow7 0.4025(16) 0.4784(7) 0.3892(21) 1.0 Uiso 0.01 8 O Ow8 0.2115(28) 0.0 0.25 1.0 Uiso 0.01 4 O Ow9 0.025(4) 0.0693(18) 0.131(4) 0.5 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 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 H 0.0 0.000 0.000 0.49300 10.5109 0.32291 26.1257 0.14019 3.14236 0.04081 57.7997 0.00304 International_Tables_Vol_C 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 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 O2 La2 O1 154.0(6) 1_555 . 4_565 N O2 La2 O6 128.1(6) 1_555 . 3_565 N O2 La2 O11 128.2(6) 1_555 . 1_555 N O2 La2 Ow1 77.9(7) 1_555 . 1_555 N O2 La2 Ow4 100.2(6) 1_555 . 1_555 N O1 La2 O6 61.6(5) 4_565 . 3_565 N O1 La2 O11 76.0(5) 4_565 . 1_555 N O1 La2 Ow1 84.3(6) 4_565 . 1_555 N O1 La2 Ow4 77.0(6) 4_565 . 1_555 N O6 La2 O11 74.7(7) 3_565 . 1_555 N O6 La2 Ow1 72.1(8) 3_565 . 1_555 N O6 La2 Ow4 131.4(7) 3_565 . 1_555 N O11 La2 Ow1 146.6(7) 1_555 . 1_555 N O11 La2 Ow4 71.3(7) 1_555 . 1_555 N Ow1 La2 Ow4 130.3(8) 1_555 . 1_555 N O2 P1 O3 112.1(5) 1_555 . 1_555 N O2 P1 O1 111.3(5) 1_555 . 1_555 N O2 P1 C1 108.6(5) 1_555 . 1_555 N O3 P1 O1 110.0(5) 1_555 . 1_555 N O3 P1 C1 107.7(5) 1_555 . 1_555 N O1 P1 C1 107.0(4) 1_555 . 1_555 N La2 O2 P1 128.5(8) 1_555 . 1_555 N La2 O1 P1 147.3(9) 4_564 . 1_555 N P1 C1 O4 110.1(5) 1_555 . 1_555 N P1 C1 C2 116.4(15) 1_555 . 1_555 N O4 C1 C2 126.6(13) 1_555 . 1_555 N C1 C2 O5 117.5(6) 1_555 . 1_555 N C1 C2 O6 117.8(6) 1_555 . 1_555 N O5 C2 O6 124.2(7) 1_555 . 1_555 N La2 O6 C2 120.8(13) 3_465 . 1_555 N O9 La1 O9 87.9(8) 1_555 . -2_577 N O9 La1 O12 69.5(7) 1_555 . 1_555 N O9 La1 O12 85.5(7) 1_555 . -2_577 N O9 La1 Ow5 70.1(7) 1_555 . 1_555 N O9 La1 Ow5 144.2(7) 1_555 . -2_577 N O9 La1 Ow6 135.4(7) 1_555 . 1_555 N O9 La1 Ow6 100.8(5) 1_555 . -2_577 N O9 La1 O12 85.5(7) -2_577 . 1_555 N O9 La1 O12 69.5(7) -2_577 . -2_577 N O9 La1 Ow5 144.2(7) -2_577 . 1_555 N O9 La1 Ow5 70.1(7) -2_577 . -2_577 N O9 La1 Ow6 100.8(5) -2_577 . 1_555 N O9 La1 Ow6 135.4(7) -2_577 . -2_577 N O12 La1 O12 145.4(12) 1_555 . -2_577 N O12 La1 Ow5 60.7(7) 1_555 . 1_555 N O12 La1 Ow5 133.2(6) 1_555 . -2_577 N O12 La1 Ow6 67.8(7) 1_555 . 1_555 N O12 La1 Ow6 138.6(7) 1_555 . -2_577 N O12 La1 Ow5 133.2(6) -2_577 . 1_555 N O12 La1 Ow5 60.7(7) -2_577 . -2_577 N O12 La1 Ow6 138.6(7) -2_577 . 1_555 N O12 La1 Ow6 67.8(7) -2_577 . -2_577 N Ow5 La1 Ow5 141.8(10) 1_555 . -2_577 N Ow5 La1 Ow6 78.3(7) 1_555 . 1_555 N Ow5 La1 Ow6 78.1(7) 1_555 . -2_577 N Ow5 La1 Ow6 78.1(7) -2_577 . 1_555 N Ow5 La1 Ow6 78.3(7) -2_577 . -2_577 N Ow6 La1 Ow6 102.7(10) 1_555 . -2_577 N O9 P2 O8 111.1(5) 1_555 . 1_555 N O9 P2 O7 110.9(5) 1_555 . 1_555 N O9 P2 C3 108.2(5) 1_555 . 1_555 N O8 P2 O7 110.8(5) 1_555 . 1_555 N O8 P2 C3 108.0(5) 1_555 . 1_555 N O7 P2 C3 107.8(5) 1_555 . 1_555 N La1 O9 P2 130.9(10) 1_555 . 1_555 N P2 C3 O10 112.2(6) 1_555 . 1_555 N P2 C3 C4 110.4(13) 1_555 . 1_555 N O10 C3 C4 127.0(14) 1_555 . 1_555 N C3 C4 O12 116.9(6) 1_555 . 1_555 N C3 C4 O11 116.8(6) 1_555 . 1_555 N O12 C4 O11 125.9(6) 1_555 . 1_555 N La1 O12 C4 149.5(13) 1_555 . 1_555 N La2 O11 C4 126.2(12) 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 La2 O2 2.577(15) . 1_555 N La2 O1 2.453(11) . 4_565 N La2 O4 2.822(20) . 3_565 N La2 O5 2.787(20) . 1_555 N La2 O6 2.610(19) . 3_565 N La2 O10 2.870(19) . 1_555 N La2 O11 2.401(18) . 1_555 N La2 Ow1 2.761(23) . 1_555 N La2 Ow4 2.752(24) . 1_555 N P1 O2 1.534(4) . 1_555 N P1 O3 1.540(4) . 1_555 N P1 O1 1.539(4) . 1_555 N P1 C1 1.816(4) . 1_555 N P1 O4 2.649(7) . 1_555 N O2 La2 2.577(15) . 1_555 N O2 P1 1.534(4) . 1_555 N O2 O3 2.550(7) . 1_555 N O2 O1 2.538(7) . 1_555 N O2 O10 2.837(21) . 1_555 N O2 Ow2 2.983(31) . -3_556 N O3 P1 1.540(4) . 1_555 N O3 O2 2.550(7) . 1_555 N O3 O1 2.523(7) . 1_555 N O3 O7 2.447(21) . 4_565 N O3 Ow5 2.949(31) . 3_465 N O1 La2 2.453(11) . 4_564 N O1 P1 1.539(4) . 1_555 N O1 O2 2.538(7) . 1_555 N O1 O3 2.523(7) . 1_555 N O1 O4 2.767(15) . 1_555 N O1 O6 2.598(20) . 2_554 N O1 O11 2.987(17) . 4_564 N O1 Ow5 2.505(30) . 3_465 N C1 P1 1.816(4) . 1_555 N C1 O4 1.403(4) . 1_555 N C1 C2 1.509(4) . 1_555 N C1 O5 2.353(7) . 1_555 N C1 O6 2.355(7) . 1_555 N O4 La2 2.822(20) . 3_465 N O4 P1 2.649(7) . 1_555 N O4 O1 2.767(15) . 1_555 N O4 C1 1.403(4) . 1_555 N O4 C2 2.602(15) . 1_555 N O4 O6 2.954(26) . 1_555 N O4 O6 2.796(23) . 2_554 N C2 C1 1.509(4) . 1_555 N C2 O4 2.602(15) . 1_555 N C2 O5 1.238(4) . 1_555 N C2 O6 1.236(4) . 1_555 N O5 La2 2.787(20) . 1_555 N O5 C1 2.353(7) . 1_555 N O5 C2 1.238(4) . 1_555 N O5 O6 2.186(7) . 1_555 N O5 O10 2.375(29) . 4_565 N O6 La2 2.610(19) . 3_465 N O6 O1 2.598(20) . 2_555 N O6 C1 2.355(7) . 1_555 N O6 O4 2.954(26) . 1_555 N O6 O4 2.796(23) . 2_555 N O6 C2 1.236(4) . 1_555 N O6 O5 2.186(7) . 1_555 N La1 O9 2.533(17) . 1_555 N La1 O9 2.533(17) . -2_576 N La1 O12 2.549(18) . 1_555 N La1 O12 2.549(18) . -2_576 N La1 Ow5 2.738(26) . 1_555 N La1 Ow5 2.738(26) . -2_576 N La1 Ow6 2.724(23) . 1_555 N La1 Ow6 2.724(23) . -2_576 N P2 O9 1.541(4) . 1_555 N P2 O8 1.540(4) . 1_555 N P2 O7 1.545(4) . 1_555 N P2 C3 1.812(4) . 1_555 N P2 O10 2.674(7) . 1_555 N O9 La1 2.533(17) . 1_555 N O9 P2 1.541(4) . 1_555 N O9 O8 2.540(7) . 1_555 N O9 O7 2.542(7) . 1_555 N O9 O12 2.895(33) . 1_555 N O9 Ow6 2.633(26) . 2_654 N O8 P2 1.540(4) . 1_555 N O8 O9 2.540(7) . 1_555 N O8 O8 2.982(33) . -2_576 N O8 O7 2.538(7) . 1_555 N O8 Ow7 2.855(11) . 4_565 N O8 Ow7 2.705(27) . -3_556 N O7 O3 2.447(21) . 4_564 N O7 P2 1.545(4) . 1_555 N O7 O9 2.542(7) . 1_555 N O7 O8 2.538(7) . 1_555 N O7 O10 2.879(16) . 1_555 N O7 Ow1 2.569(26) . 4_564 N C3 P2 1.812(4) . 1_555 N C3 O10 1.399(4) . 1_555 N C3 C4 1.508(4) . 1_555 N C3 O12 2.345(7) . 1_555 N C3 O11 2.342(7) . 1_555 N O10 La2 2.870(19) . 1_555 N O10 O2 2.837(21) . 1_555 N O10 O5 2.375(29) . 4_564 N O10 P2 2.674(7) . 1_555 N O10 O7 2.879(16) . 1_555 N O10 C3 1.399(4) . 1_555 N O10 C4 2.602(16) . 1_555 N O10 O11 2.908(27) . 1_555 N C4 C3 1.508(4) . 1_555 N C4 O10 2.602(16) . 1_555 N C4 O12 1.240(4) . 1_555 N C4 O11 1.237(4) . 1_555 N O12 La1 2.549(18) . 1_555 N O12 O9 2.895(33) . 1_555 N O12 C3 2.345(7) . 1_555 N O12 C4 1.240(4) . 1_555 N O12 O11 2.206(4) . 1_555 N O12 Ow5 2.676(32) . 1_555 N O12 Ow6 2.943(30) . 1_555 N O11 La2 2.401(18) . 1_555 N O11 O1 2.987(17) . 4_565 N O11 C3 2.342(7) . 1_555 N O11 O10 2.908(27) . 1_555 N O11 C4 1.237(4) . 1_555 N O11 O12 2.206(4) . 1_555 N O11 Ow5 2.550(28) . 2_655 N Ow1 La2 2.761(23) . 1_555 N Ow1 O7 2.569(26) . 4_565 N Ow1 Ow2 2.75(4) . -4_556 N Ow4 La2 2.752(24) . 1_555 N Ow4 Ow2 2.76(4) . -2_566 N Ow4 Ow3 2.724(27) . -2_566 N Ow5 O3 2.949(31) . 3_565 N Ow5 O1 2.505(30) . 3_565 N Ow5 La1 2.738(26) . 1_555 N Ow5 O12 2.676(32) . 1_555 N Ow5 O11 2.550(28) . 2_654 N Ow6 La1 2.724(23) . 1_555 N Ow6 O9 2.633(26) . 2_655 N Ow6 O12 2.943(30) . 1_555 N Ow6 Ow3 2.882(30) . 2_665 N Ow6 Ow8 2.921(31) . 2_665 N Ow2 O2 2.983(31) . -3_546 N Ow2 Ow1 2.75(4) . -4_446 N Ow2 Ow4 2.76(4) . -2_566 N Ow2 Ow9 2.72(5) . 1_555 N Ow3 Ow4 2.724(27) . -2_566 N Ow3 Ow6 2.882(30) . 2_644 N Ow3 Ow8 2.638(24) . 1_555 N Ow7 O8 2.855(11) . 4_564 N Ow7 O8 2.705(27) . -3_546 N Ow7 Ow9 2.91(5) . -4_555 N Ow8 Ow6 2.921(31) . 2_644 N Ow8 Ow6 2.921(31) . -1_666 N Ow8 Ow3 2.638(24) . 1_555 N Ow8 Ow3 2.638(24) . -2_555 N Ow9 Ow2 2.72(5) . 1_555 N Ow9 Ow7 2.91(5) . -4_445 N