#------------------------------------------------------------------------------ #$Date: 2025-07-01 14:05:07 +0300 (Tue, 01 Jul 2025) $ #$Revision: 1182 $ #$URL: svn://localhost/testcod/cif/4/30/00/4300008.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_4300008 loop_ _publ_author_name 'Bazaga-Garc\'ia, Montse' 'Angeli, Giasemi K.' 'Papathanasiou, Konstantinos E.' 'Salcedo, In\'es R.' 'Olivera-Pastor, Pascual' 'Losilla, Enrique R.' 'Choquesillo-Lazarte, Duane' 'Hix, Gary B.' 'Cabeza, Aurelio' 'Demadis, Konstantinos D.' _publ_section_title ; Luminescent and Proton Conducting Lanthanide Coordination Networks Based On a Zwitterionic Tripodal Triphosphonate ; _journal_issue 15 _journal_name_full 'Inorganic Chemistry' _journal_page_first 7414 _journal_page_last 7424 _journal_paper_doi 10.1021/acs.inorgchem.6b00570 _journal_volume 55 _journal_year 2016 _chemical_formula_sum 'C3 Cl Eu N O13 P3' _chemical_formula_weight 538.36 _space_group_IT_number 9 _space_group_name_Hall 'C -2yc' _space_group_name_H-M_alt 'C 1 c 1' _symmetry_cell_setting monoclinic _symmetry_space_group_name_H-M 'C 1 c 1' _audit_creation_date 2016-06-19T22:58 _audit_creation_method 'from EXP file using GSAS2CIF' _audit_update_record ' 2016-06-19T22:58 Initial CIF as created by GSAS2CIF' _cell_angle_alpha 90.0 _cell_angle_beta 115.4518(15) _cell_angle_gamma 90.0 _cell_formula_units_Z 4 _cell_length_a 11.19274(28) _cell_length_b 17.6396(4) _cell_length_c 8.58663(27) _cell_measurement_temperature 298 _cell_volume 1530.77(7) _computing_structure_refinement GSAS _diffrn_ambient_temperature 298 _diffrn_measurement_device_type X'PERT _diffrn_radiation_polarisn_ratio 0.80 _diffrn_radiation_probe x-ray _diffrn_radiation_type 'Cu K\a' _diffrn_radiation_wavelength 1.5406 _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 2.336 _pd_block_id 2016-06-19T22:58|EU-AMP|GdHPAA|X'PERT _pd_calc_method 'Rietveld Refinement' _pd_char_colour white _pd_instr_location ' ?' _pd_meas_2theta_range_inc 0.017 _pd_meas_2theta_range_max 109.9864 _pd_meas_2theta_range_min 4.0084 _pd_phase_name Eu-AMP_cabosil _pd_proc_2theta_range_inc 0.017 _pd_proc_2theta_range_max 109.965 _pd_proc_2theta_range_min 3.987 _pd_proc_info_datetime 2016-06-19T22:58:49 _pd_proc_info_excluded_regions ' ?' _pd_proc_ls_background_function ; GSAS Background function number 7 with 36 terms. Linear interpolation 1: 3695.24 2: 3568.59 3: 3445.19 4: 3465.65 5: 3499.54 6: 3343.48 7: 3196.95 8: 3179.99 9: 3111.93 10: 3096.53 11: 3042.95 12: 3081.96 13: 2982.85 14: 2933.87 15: 2979.78 16: 2940.42 17: 2998.64 18: 2899.47 19: 2901.07 20: 2931.96 21: 2931.27 22: 2931.62 23: 2967.53 24: 2917.13 25: 2899.04 26: 2934.23 27: 2931.59 28: 2925.42 29: 2915.03 30: 2994.10 31: 2965.05 32: 2963.07 33: 2982.76 34: 2988.01 35: 2997.43 36: 3014.19 ; _pd_proc_ls_peak_cutoff 0.00100 _pd_proc_ls_pref_orient_corr ; March-Dollase AXIS 1 Ratio= 0.89866 h= 0.000 k= 1.000 l= 0.000 Prefered orientation correction range: Min= 0.85175, Max= 1.37841 ; _pd_proc_ls_profile_function ; CW Profile function number 4 with 21 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) = 3.008 #4(GP) = 0.000 #5(LX) = 4.075 #6(ptec) = 0.00 #7(trns) = 0.00 #8(shft) = 0.0000 #9(sfec) = 0.00 #10(S/L) = 0.0178 #11(H/L) = 0.0210 #12(eta) = 0.7531 #13(S400 ) = 1.9E-02 #14(S040 ) = 5.2E-04 #15(S004 ) = 9.5E-02 #16(S220 ) = 5.9E-02 #17(S202 ) = 7.4E-02 #18(S022 ) = 4.5E-02 #19(S301 ) = 5.5E-02 #20(S103 ) = 5.4E-02 #21(S121 ) = 1.5E-02 Peak tails are ignored where the intensity is below 0.0010 times the peak Aniso. broadening axis 0.0 0.0 1.0 ; _pd_proc_ls_prof_R_factor 0.0174 _pd_proc_ls_prof_wR_expected 0.0170 _pd_proc_ls_prof_wR_factor 0.0232 _pd_spec_mounting ' ?' _refine_ls_goodness_of_fit_all 1.47 _refine_ls_matrix_type full _refine_ls_number_parameters 116 _refine_ls_number_restraints 42 _refine_ls_R_Fsqd_factor 0.06714 _refine_ls_shift/su_max 0.04 _refine_ls_shift/su_mean 0.08 _reflns_d_resolution_high 1.007 _reflns_d_resolution_low 7.318 _reflns_limit_h_max 11 _reflns_limit_h_min 0 _reflns_limit_k_max 17 _reflns_limit_k_min 0 _reflns_limit_l_max 7 _reflns_limit_l_min -8 _reflns_number_total 793 _cod_data_source_file ic6b00570_si_002.cif _cod_data_source_block EU-AMP_publ _cod_original_cell_volume 1530.77(9) _cod_database_code 4300008 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 +x,-y,+z+1/2 101 +x+1/2,+y+1/2,+z 102 +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 Eu Eu 0.5592(6) 0.79379(15) 0.69998 1.0 Uiso 0.0070(9) 4 P P1 0.4099(8) 0.7143(5) 0.2367(10) 1.0 Uiso 0.0070(9) 4 P P2 0.7500(8) 0.7822(4) 1.2182(9) 1.0 Uiso 0.0070(9) 4 P P3 0.7118(8) 0.6168(6) 0.9132(10) 1.0 Uiso 0.0070(9) 4 O O1 0.5134(12) 0.7515(9) 0.3993(14) 1.0 Uiso 0.0070(9) 4 O O2 0.3492(16) 0.7692(7) 0.0834(14) 1.0 Uiso 0.0070(9) 4 O O3 0.2987(11) 0.6779(8) 0.2717(21) 1.0 Uiso 0.0070(9) 4 C C1 0.4893(13) 0.6389(8) 0.1735(22) 1.0 Uiso 0.0070(9) 4 O O4 0.3953(10) 0.7218(10) 0.7463(25) 1.0 Uiso 0.0070(9) 4 O O5 0.6574(17) 0.7906(9) 1.0255(11) 1.0 Uiso 0.0070(9) 4 O O6 0.7288(18) 0.8478(7) 1.3217(20) 1.0 Uiso 0.0070(9) 4 C C2 0.7137(16) 0.6936(6) 1.2948(16) 1.0 Uiso 0.0070(9) 4 O O7 0.8457(11) 0.6569(10) 1.0107(18) 1.0 Uiso 0.0070(9) 4 O O8 0.7353(19) 0.5416(7) 0.8366(20) 1.0 Uiso 0.0070(9) 4 O O9 0.6146(13) 0.6666(9) 0.7678(17) 1.0 Uiso 0.0070(9) 4 C C3 0.6470(17) 0.5929(6) 1.0656(19) 1.0 Uiso 0.0070(9) 4 N N1 0.6052(14) 0.6602(7) 1.1361(15) 1.0 Uiso 0.0070(9) 4 Cl Cl1 0.9278(10) 0.4421(5) 0.0997(13) 1.0 Uiso 0.0070(9) 4 O Ow1 0.6242(18) 0.8920(8) 0.5466(19) 1.0 Uiso 0.0070(9) 4 O Ow2 0.5635(26) 0.9151(7) 0.8482(25) 1.0 Uiso 0.0070(9) 4 O Ow3 0.7366(28) 0.9711(9) 0.1704(31) 1.0 Uiso 0.0070(9) 4 O Ow4 0.4139(26) 0.5609(14) 0.4972(32) 1.0 Uiso 0.0070(9) 4 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 Eu 4.0 0.000 0.000 24.6274 2.38790 19.0886 0.19420 13.7603 13.7546 2.92270 123.174 2.57450 International_Tables_Vol_C P 12.0 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 52.0 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 12.0 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 N 4.0 0.000 0.000 12.2126 0.00570 3.13220 9.89330 2.01250 28.9975 1.16630 0.58260 -11.529 International_Tables_Vol_C Cl 4.0 0.000 0.000 11.4604 0.01040 7.19640 1.16620 6.25560 18.5194 1.64550 47.7784 -9.5574 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 O1 Eu O3 92.0(4) 1_555 . 102_565 N O1 Eu O4 100.4(6) 1_555 . 1_555 N O1 Eu O5 158.0(6) 1_555 . 1_555 N O1 Eu O7 73.1(5) 1_555 . 102_464 N O1 Eu O9 83.5(6) 1_555 . 1_555 N O1 Eu Ow1 68.7(5) 1_555 . 1_555 N O1 Eu Ow2 137.0(6) 1_555 . 1_555 N O3 Eu O4 150.4(6) 102_565 . 1_555 N O3 Eu O5 79.8(6) 102_565 . 1_555 N O3 Eu O7 137.3(6) 102_565 . 102_464 N O3 Eu O9 89.4(5) 102_565 . 1_555 N O3 Eu Ow1 57.75(25) 102_565 . 1_555 N O3 Eu Ow2 85.4(7) 102_565 . 1_555 N O4 Eu O5 78.78(33) 1_555 . 1_555 N O4 Eu O7 72.3(7) 1_555 . 102_464 N O4 Eu O9 65.8(5) 1_555 . 1_555 N O4 Eu Ow1 151.8(6) 1_555 . 1_555 N O4 Eu Ow2 102.7(7) 1_555 . 1_555 N O5 Eu O7 126.2(6) 1_555 . 102_464 N O5 Eu O9 76.1(5) 1_555 . 1_555 N O5 Eu Ow1 121.2(6) 1_555 . 1_555 N O5 Eu Ow2 63.1(6) 1_555 . 1_555 N O7 Eu O9 126.7(7) 102_464 . 1_555 N O7 Eu Ow1 79.6(6) 102_464 . 1_555 N O7 Eu Ow2 80.2(7) 102_464 . 1_555 N O9 Eu Ow1 134.5(6) 1_555 . 1_555 N O9 Eu Ow2 139.2(6) 1_555 . 1_555 N Ow1 Eu Ow2 73.9(6) 1_555 . 1_555 N O1 P1 O2 113.3(5) 1_555 . 1_555 N O1 P1 O3 111.1(5) 1_555 . 1_555 N O1 P1 C1 108.2(4) 1_555 . 1_555 N O2 P1 O3 109.5(5) 1_555 . 1_555 N O2 P1 C1 107.4(4) 1_555 . 1_555 N O3 P1 C1 107.1(4) 1_555 . 1_555 N O4 P2 O5 110.5(5) 102_565 . 1_555 N O4 P2 O6 111.0(5) 102_565 . 1_555 N O4 P2 C2 107.0(4) 102_565 . 1_555 N O5 P2 O6 110.5(5) 1_555 . 1_555 N O5 P2 C2 108.8(4) 1_555 . 1_555 N O6 P2 C2 109.0(4) 1_555 . 1_555 N O7 P3 O8 108.7(5) 1_555 . 1_555 N O7 P3 O9 111.4(5) 1_555 . 1_555 N O7 P3 C3 108.3(4) 1_555 . 1_555 N O8 P3 O9 109.6(5) 1_555 . 1_555 N O8 P3 C3 107.7(4) 1_555 . 1_555 N O9 P3 C3 111.1(4) 1_555 . 1_555 N Eu O1 P1 143.5(9) 1_555 . 1_555 N Eu O3 P1 136.9(8) 102_464 . 1_555 N P1 C1 N1 117.3(8) 1_555 . 1_554 N Eu O4 P2 146.0(11) 1_555 . 102_464 N Eu O5 P2 164.9(12) 1_555 . 1_555 N P2 C2 N1 103.3(8) 1_555 . 1_555 N Eu O7 P3 170.9(9) 102_565 . 1_555 N Eu O9 P3 140.8(9) 1_555 . 1_555 N P3 C3 N1 113.8(5) 1_555 . 1_555 N C1 N1 C2 109.7(5) 1_556 . 1_555 N C1 N1 C3 109.6(5) 1_556 . 1_555 N C2 N1 C3 114.0(6) 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 Eu P3 3.651(10) . 1_555 N Eu O1 2.519(11) . 1_555 N Eu O3 2.529(12) . 102_565 N Eu O4 2.401(12) . 1_555 N Eu O5 2.526(9) . 1_555 N Eu O7 2.402(9) . 102_464 N Eu O9 2.333(15) . 1_555 N Eu Ow1 2.467(7) . 1_555 N Eu Ow2 2.480(7) . 1_555 N P1 O1 1.5275(35) . 1_555 N P1 O2 1.5368(35) . 1_555 N P1 O3 1.5407(35) . 1_555 N P1 C1 1.809(4) . 1_555 N P2 O2 2.983(13) . 102_566 N P2 O4 1.5396(35) . 102_565 N P2 O5 1.5363(35) . 1_555 N P2 O6 1.5378(35) . 1_555 N P2 C2 1.808(4) . 1_555 N P3 Eu 3.651(10) . 1_555 N P3 O7 1.5393(35) . 1_555 N P3 O8 1.5515(35) . 1_555 N P3 O9 1.5320(35) . 1_555 N P3 C3 1.7976(35) . 1_555 N O1 Eu 2.519(11) . 1_555 N O1 P1 1.5275(35) . 1_555 N O1 O2 2.559(7) . 1_555 N O1 O3 2.530(7) . 1_555 N O1 C1 2.708(7) . 1_555 N O1 O7 2.931(20) . 102_464 N O1 Ow1 2.815(20) . 1_555 N O2 P1 1.5368(35) . 1_555 N O2 P2 2.983(13) . 102_463 N O2 O1 2.559(7) . 1_555 N O2 O3 2.513(7) . 1_555 N O2 C1 2.701(7) . 1_555 N O2 O6 2.919(19) . 102_463 N O2 C2 2.376(18) . 102_463 N O2 Cl1 3.161(10) . 101_455 N O3 Eu 2.529(12) . 102_464 N O3 P1 1.5407(35) . 1_555 N O3 O1 2.530(7) . 1_555 N O3 O2 2.513(7) . 1_555 N O3 C1 2.699(7) . 1_555 N O3 Ow1 2.413(7) . 102_464 N O3 Ow4 2.743(31) . 1_555 N C1 P1 1.809(4) . 1_555 N C1 O1 2.708(7) . 1_555 N C1 O2 2.701(7) . 1_555 N C1 O3 2.699(7) . 1_555 N C1 N1 1.511(4) . 1_554 N O4 Eu 2.401(12) . 1_555 N O4 P2 1.5396(35) . 102_464 N O4 O5 3.128(11) . 1_555 N O4 O5 2.528(7) . 102_464 N O4 O6 2.536(7) . 102_464 N O4 C2 2.695(7) . 102_464 N O4 O7 2.832(26) . 102_464 N O4 O9 2.572(17) . 1_555 N O5 Eu 2.526(9) . 1_555 N O5 P2 1.5363(35) . 1_555 N O5 O4 3.128(11) . 1_555 N O5 O4 2.528(7) . 102_565 N O5 O6 2.525(7) . 1_555 N O5 O9 2.999(23) . 1_555 N O5 N1 2.648(19) . 1_555 N O5 Ow2 2.621(23) . 1_555 N O6 P2 1.5378(35) . 1_555 N O6 O2 2.919(19) . 102_566 N O6 O4 2.536(7) . 102_565 N O6 O5 2.525(7) . 1_555 N O6 Ow1 2.767(20) . 1_556 N O6 Ow3 2.554(23) . 1_556 N C2 P2 1.808(4) . 1_555 N C2 O2 2.376(18) . 102_566 N C2 O4 2.695(7) . 102_565 N C2 N1 1.502(4) . 1_555 N O7 Eu 2.402(9) . 102_565 N O7 P3 1.5393(35) . 1_555 N O7 O1 2.931(20) . 102_565 N O7 O4 2.832(26) . 102_565 N O7 O8 2.511(7) . 1_555 N O7 O9 2.536(7) . 1_555 N O7 C3 2.710(7) . 1_555 N O7 Ow1 3.119(21) . 102_565 N O7 Ow2 3.144(24) . 102_565 N O8 P3 1.5515(35) . 1_555 N O8 O7 2.511(7) . 1_555 N O8 O9 2.520(7) . 1_555 N O8 C3 2.707(7) . 1_555 N O8 Cl1 2.940(19) . 1_556 N O9 Eu 2.333(15) . 1_555 N O9 P3 1.5320(35) . 1_555 N O9 O4 2.572(17) . 1_555 N O9 O5 2.999(23) . 1_555 N O9 O7 2.536(7) . 1_555 N O9 O8 2.520(7) . 1_555 N O9 Ow4 3.073(29) . 1_555 N C3 P3 1.7976(35) . 1_555 N C3 O7 2.710(7) . 1_555 N C3 O8 2.707(7) . 1_555 N C3 N1 1.496(4) . 1_555 N N1 C1 1.511(4) . 1_556 N N1 O5 2.648(19) . 1_555 N N1 C2 1.502(4) . 1_555 N N1 C3 1.496(4) . 1_555 N Cl1 O2 3.161(10) . 101_545 N Cl1 O8 2.940(19) . 1_554 N Cl1 Ow2 3.165(22) . 101_544 N Cl1 Ow2 3.227(23) . 102_564 N Cl1 Ow3 3.283(30) . 101_545 N Ow1 Eu 2.467(7) . 1_555 N Ow1 O1 2.815(20) . 1_555 N Ow1 O3 2.413(7) . 102_565 N Ow1 O6 2.767(20) . 1_554 N Ow1 O7 3.119(21) . 102_464 N Ow1 Ow2 2.975(23) . 1_555 N Ow1 Ow3 2.720(7) . 2_575 N Ow2 Eu 2.480(7) . 1_555 N Ow2 O5 2.621(23) . 1_555 N Ow2 O7 3.144(24) . 102_464 N Ow2 Cl1 3.165(22) . 101_456 N Ow2 Cl1 3.227(23) . 102_465 N Ow2 Ow1 2.975(23) . 1_555 N Ow2 Ow3 2.789(27) . 1_556 N Ow3 O6 2.554(23) . 1_554 N Ow3 Cl1 3.283(30) . 101_455 N Ow3 Ow1 2.720(7) . 2_574 N Ow3 Ow2 2.789(27) . 1_554 N Ow3 Ow4 3.087(34) . 101_555 N Ow3 Ow4 3.001(35) . 102_564 N Ow4 O3 2.743(31) . 1_555 N Ow4 O9 3.073(29) . 1_555 N Ow4 Ow3 3.087(34) . 101_445 N Ow4 Ow3 3.001(35) . 102_465 N