#------------------------------------------------------------------------------ #$Date: 2025-07-01 14:05:07 +0300 (Tue, 01 Jul 2025) $ #$Revision: 1182 $ #$URL: svn://localhost/testcod/cif/4/30/00/4300005.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_4300005 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 N O13 P3 Tb' _chemical_formula_weight 545.33 _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 2014-09-04T08:34 _audit_creation_method 'from EXP file using GSAS2CIF' _audit_update_record ' 2014-09-04T08:34 Initial CIF as created by GSAS2CIF' _cell_angle_alpha 90.0 _cell_angle_beta 115.4404(13) _cell_angle_gamma 90.0 _cell_formula_units_Z 4 _cell_length_a 11.14639(21) _cell_length_b 17.63006(21) _cell_length_c 8.55030(19) _cell_measurement_temperature 298 _cell_volume 1517.30(5) _computing_structure_refinement GSAS _diffrn_ambient_temperature 298 _diffrn_measurement_device_type X'PERT _diffrn_radiation_probe x-ray _diffrn_radiation_type 'Cu K\a1' _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 2.387 _pd_block_id 2014-09-04T08:34|TB-AMP-REP|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 89.9814 _pd_meas_2theta_range_min 4.0124 _pd_phase_name Tb-AMP _pd_proc_2theta_range_inc 0.017 _pd_proc_2theta_range_max 89.97124 _pd_proc_2theta_range_min 4.00225 _pd_proc_info_datetime 2014-09-04T08:34:58 _pd_proc_info_excluded_regions ' ?' _pd_proc_ls_background_function ; GSAS Background function number 7 with 36 terms. Linear interpolation 1: 3504.98 2: 3794.76 3: 3209.36 4: 3022.49 5: 3080.95 6: 2968.37 7: 2876.84 8: 2546.21 9: 2441.72 10: 2377.46 11: 2319.78 12: 2268.30 13: 2235.81 14: 2188.72 15: 2085.99 16: 2101.62 17: 2166.45 18: 2103.92 19: 2138.95 20: 2090.06 21: 2090.61 22: 2101.55 23: 2088.77 24: 2054.58 25: 2096.41 26: 2069.74 27: 2063.90 28: 2052.12 29: 2070.31 30: 2061.02 31: 2029.53 32: 2042.20 33: 2044.76 34: 2035.05 35: 2011.42 36: 2006.13 ; _pd_proc_ls_peak_cutoff 0.00500 _pd_proc_ls_pref_orient_corr ; March-Dollase AXIS 1 Ratio= 0.70156 h= 0.000 k= 1.000 l= 0.000 Prefered orientation correction range: Min= 0.58761, Max= 2.89611 ; _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) = 3.661 #4(GP) = 0.000 #5(LX) = 0.655 #6(ptec) = 0.00 #7(trns) = 0.00 #8(shft) = 0.0000 #9(sfec) = 0.00 #10(S/L) = 0.0256 #11(H/L) = 0.0228 #12(eta) = 0.7237 #13(S400 ) = 9.1E-03 #14(S040 ) = 5.1E-04 #15(S004 ) = 9.7E-05 #16(S220 ) = 1.5E-02 #17(S202 ) = 4.2E-02 #18(S022 ) = 1.4E-02 #19(S301 ) = 3.4E-02 #20(S103 ) = -1.8E-02 #21(S121 ) = 3.1E-04 Peak tails are ignored where the intensity is below 0.0050 times the peak Aniso. broadening axis 0.0 0.0 1.0 ; _pd_proc_ls_prof_R_factor 0.0231 _pd_proc_ls_prof_wR_expected 0.0192 _pd_proc_ls_prof_wR_factor 0.0310 _pd_spec_mounting ' ?' _refine_ls_goodness_of_fit_all 1.79 _refine_ls_matrix_type full _refine_ls_number_parameters 116 _refine_ls_number_restraints 44 _refine_ls_R_Fsqd_factor 0.12584 _refine_ls_shift/su_max 0.07 _refine_ls_shift/su_mean 0.01 _reflns_d_resolution_high 1.091 _reflns_d_resolution_low 7.292 _reflns_limit_h_max 10 _reflns_limit_h_min 0 _reflns_limit_k_max 16 _reflns_limit_k_min 0 _reflns_limit_l_max 7 _reflns_limit_l_min -7 _reflns_number_total 618 _cod_data_source_file ic6b00570_si_002.cif _cod_data_source_block Tb-HNMP _cod_original_cell_volume 1517.31(6) _cod_database_code 4300005 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 Tb Tb 0.5682(6) 0.79353(11) 0.69998 1.0 Uiso 0.0086(10) 4 P P1 0.4162(8) 0.7106(4) 0.2379(10) 1.0 Uiso 0.0105(17) 4 P P2 0.7539(8) 0.77882(33) 1.2146(11) 1.0 Uiso 0.0105(17) 4 P P3 0.7179(9) 0.6178(4) 0.9185(11) 1.0 Uiso 0.0105(17) 4 O O1 0.5129(14) 0.7382(8) 0.4179(12) 1.0 Uiso 0.0105(17) 4 O O2 0.3974(18) 0.7684(5) 0.0954(15) 1.0 Uiso 0.0105(17) 4 O O3 0.2800(10) 0.6885(7) 0.2284(24) 1.0 Uiso 0.0105(17) 4 C C1 0.4894(13) 0.6270(5) 0.1914(20) 1.0 Uiso 0.0105(17) 4 O O4 0.4030(10) 0.7246(7) 0.7582(26) 1.0 Uiso 0.0105(17) 4 O O5 0.6709(18) 0.7915(7) 1.0198(11) 1.0 Uiso 0.0105(17) 4 O O6 0.7242(17) 0.8411(6) 1.3194(19) 1.0 Uiso 0.0105(17) 4 C C2 0.7090(13) 0.6876(5) 1.2699(16) 1.0 Uiso 0.0105(17) 4 O O7 0.8425(11) 0.6531(8) 1.0610(18) 1.0 Uiso 0.0105(17) 4 O O8 0.7491(19) 0.5399(6) 0.8596(24) 1.0 Uiso 0.0105(17) 4 O O9 0.6529(17) 0.6716(8) 0.7628(15) 1.0 Uiso 0.0105(17) 4 C C3 0.6029(17) 0.5994(8) 1.0114(22) 1.0 Uiso 0.0105(17) 4 N N1 0.5850(11) 0.6590(6) 1.1240(16) 1.0 Uiso 0.0105(17) 4 Cl Cl1 0.9366(11) 0.4418(4) 0.1000(14) 1.0 Uiso 0.0105(17) 4 O Ow1 0.6118(16) 0.8969(7) 0.5346(18) 1.0 Uiso 0.0105(17) 4 O Ow2 0.5768(26) 0.9197(6) 0.8382(24) 1.0 Uiso 0.0105(17) 4 O Ow3 0.7562(25) 0.9761(8) 0.1803(33) 1.0 Uiso 0.0105(17) 4 O Ow4 0.4189(26) 0.5561(11) 0.5172(33) 1.0 Uiso 0.0105(17) 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 Tb 4.0 0.000 0.000 25.8976 2.24256 18.2185 0.19614 14.3167 12.6648 2.95354 115.362 3.58324 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 Tb O3 88.4(4) 1_555 . 102_565 N O1 Tb O4 96.4(6) 1_555 . 1_555 N O1 Tb O5 153.5(5) 1_555 . 1_555 N O1 Tb O7 84.4(5) 1_555 . 102_464 N O1 Tb O9 76.2(5) 1_555 . 1_555 N O1 Tb Ow1 75.9(6) 1_555 . 1_555 N O1 Tb Ow2 140.4(6) 1_555 . 1_555 N O3 Tb O4 152.3(5) 102_565 . 1_555 N O3 Tb O5 85.3(6) 102_565 . 1_555 N O3 Tb O7 142.4(5) 102_565 . 102_464 N O3 Tb O9 78.8(5) 102_565 . 1_555 N O3 Tb Ow1 60.84(29) 102_565 . 1_555 N O3 Tb Ow2 89.9(7) 102_565 . 1_555 N O4 Tb O5 78.30(34) 1_555 . 1_555 N O4 Tb O7 65.3(6) 1_555 . 102_464 N O4 Tb O9 76.0(5) 1_555 . 1_555 N O4 Tb Ow1 146.7(5) 1_555 . 1_555 N O4 Tb Ow2 103.1(7) 1_555 . 1_555 N O5 Tb O7 115.6(7) 1_555 . 102_464 N O5 Tb O9 77.3(4) 1_555 . 1_555 N O5 Tb Ow1 122.1(5) 1_555 . 1_555 N O5 Tb Ow2 65.5(5) 1_555 . 1_555 N O7 Tb O9 134.2(6) 102_464 . 1_555 N O7 Tb Ow1 81.6(6) 102_464 . 1_555 N O7 Tb Ow2 73.3(7) 102_464 . 1_555 N O9 Tb Ow1 130.8(6) 1_555 . 1_555 N O9 Tb Ow2 141.9(6) 1_555 . 1_555 N Ow1 Tb Ow2 68.8(6) 1_555 . 1_555 N O1 P1 O2 112.6(6) 1_555 . 1_555 N O1 P1 O3 112.8(6) 1_555 . 1_555 N O1 P1 C1 106.9(5) 1_555 . 1_555 N O2 P1 O3 109.4(6) 1_555 . 1_555 N O2 P1 C1 106.7(5) 1_555 . 1_555 N O3 P1 C1 108.1(5) 1_555 . 1_555 N O4 P2 O5 110.7(6) 102_565 . 1_555 N O4 P2 O6 111.5(5) 102_565 . 1_555 N O4 P2 C2 107.1(5) 102_565 . 1_555 N O5 P2 O6 110.4(6) 1_555 . 1_555 N O5 P2 C2 107.9(5) 1_555 . 1_555 N O6 P2 C2 109.2(5) 1_555 . 1_555 N O7 P3 O8 111.4(6) 1_555 . 1_555 N O7 P3 O9 111.5(5) 1_555 . 1_555 N O7 P3 C3 107.2(5) 1_555 . 1_555 N O8 P3 O9 110.6(5) 1_555 . 1_555 N O8 P3 C3 106.5(5) 1_555 . 1_555 N O9 P3 C3 109.4(5) 1_555 . 1_555 N Tb O1 P1 153.7(10) 1_555 . 1_555 N Tb O3 P1 157.2(8) 102_464 . 1_555 N P1 C1 N1 103.7(6) 1_555 . 1_554 N Tb O4 P2 143.5(9) 1_555 . 102_464 N Tb O5 P2 168.6(11) 1_555 . 1_555 N P2 C2 N1 110.0(6) 1_555 . 1_555 N Tb O7 P3 158.2(10) 102_565 . 1_555 N Tb O9 P3 140.0(9) 1_555 . 1_555 N P3 C3 N1 118.3(6) 1_555 . 1_555 N C1 N1 C2 110.9(6) 1_556 . 1_555 N C1 N1 C3 107.0(5) 1_556 . 1_555 N C2 N1 C3 116.2(7) 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 Tb O1 2.423(10) . 1_555 N Tb O3 2.289(11) . 102_565 N Tb O4 2.430(12) . 1_555 N Tb O5 2.470(9) . 1_555 N Tb O7 2.461(12) . 102_464 N Tb O9 2.317(13) . 1_555 N Tb Ow1 2.479(8) . 1_555 N Tb Ow2 2.502(8) . 1_555 N P1 O1 1.530(4) . 1_555 N P1 O2 1.532(4) . 1_555 N P1 O3 1.535(4) . 1_555 N P1 C1 1.810(4) . 1_555 N P2 O4 1.540(4) . 102_565 N P2 O5 1.535(4) . 1_555 N P2 O6 1.540(4) . 1_555 N P2 C2 1.806(4) . 1_555 N P3 O7 1.532(4) . 1_555 N P3 O8 1.553(4) . 1_555 N P3 O9 1.538(4) . 1_555 N P3 C3 1.803(4) . 1_555 N O1 Tb 2.423(10) . 1_555 N O1 P1 1.530(4) . 1_555 N O2 P1 1.532(4) . 1_555 N O3 Tb 2.289(11) . 102_464 N O3 P1 1.535(4) . 1_555 N C1 P1 1.810(4) . 1_555 N C1 N1 1.521(4) . 1_554 N O4 Tb 2.430(12) . 1_555 N O4 P2 1.540(4) . 102_464 N O5 Tb 2.470(9) . 1_555 N O5 P2 1.535(4) . 1_555 N O6 P2 1.540(4) . 1_555 N C2 P2 1.806(4) . 1_555 N C2 N1 1.497(5) . 1_555 N O7 Tb 2.461(12) . 102_565 N O7 P3 1.532(4) . 1_555 N O8 P3 1.553(4) . 1_555 N O9 Tb 2.317(13) . 1_555 N O9 P3 1.538(4) . 1_555 N C3 P3 1.803(4) . 1_555 N C3 N1 1.495(4) . 1_555 N N1 C1 1.521(4) . 1_556 N N1 C2 1.497(5) . 1_555 N N1 C3 1.495(4) . 1_555 N Ow1 Tb 2.479(8) . 1_555 N Ow2 Tb 2.502(8) . 1_555 N