#------------------------------------------------------------------------------ #$Date: 2025-07-01 14:05:07 +0300 (Tue, 01 Jul 2025) $ #$Revision: 1182 $ #$URL: svn://localhost/testcod/cif/4/30/00/4300004.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_4300004 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 Gd N O13 P3' _chemical_formula_weight 543.65 _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 2016-03-11T12:41 _audit_creation_method 'from EXP file using GSAS2CIF' _audit_update_record ' 2016-03-11T12:41 Initial CIF as created by GSAS2CIF' _cell_angle_alpha 90.0 _cell_angle_beta 115.4160(15) _cell_angle_gamma 90.0 _cell_formula_units_Z 4 _cell_length_a 11.17342(21) _cell_length_b 17.6294(4) _cell_length_c 8.56995(20) _cell_measurement_temperature 298 _cell_volume 1524.73(6) _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 2.368 _pd_block_id 2016-03-11T12:41|GD-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 99.9904 _pd_meas_2theta_range_min 4.0084 _pd_phase_name Gd-AMP _pd_proc_2theta_range_inc 0.017 _pd_proc_2theta_range_max 99.79935 _pd_proc_2theta_range_min 3.81735 _pd_proc_info_datetime 2016-03-11T12:41:38 _pd_proc_info_excluded_regions ' ?' _pd_proc_ls_background_function ; GSAS Background function number 7 with 36 terms. Linear interpolation 1: 4560.20 2: 4463.18 3: 4255.80 4: 4277.97 5: 4037.99 6: 3985.85 7: 3837.24 8: 3914.55 9: 3834.41 10: 3676.99 11: 3636.13 12: 3594.77 13: 3461.47 14: 3369.42 15: 3281.44 16: 3190.84 17: 3196.49 18: 3084.03 19: 3031.16 20: 2994.56 21: 2935.59 22: 2873.10 23: 2830.41 24: 2807.03 25: 2706.16 26: 2704.31 27: 2644.23 28: 2576.09 29: 2554.41 30: 2536.01 31: 2473.22 32: 2436.09 33: 2409.64 34: 2398.59 35: 2341.20 36: 2334.73 ; _pd_proc_ls_peak_cutoff 0.00100 _pd_proc_ls_pref_orient_corr ; March-Dollase AXIS 1 Ratio= 0.94437 h= 0.000 k= 1.000 l= 0.000 Prefered orientation correction range: Min= 0.91772, Max= 1.18734 ; _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) = 11.832 #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) = 0.0243 #11(H/L) = 0.0247 #12(eta) = 0.7515 #13(S400 ) = 8.7E-03 #14(S040 ) = 3.4E-04 #15(S004 ) = 3.6E-02 #16(S220 ) = 1.0E-02 #17(S202 ) = 2.1E-02 #18(S022 ) = 9.7E-03 #19(S301 ) = 2.2E-02 #20(S103 ) = -9.2E-03 #21(S121 ) = 2.2E-03 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 0.0201 _pd_proc_ls_prof_wR_expected 0.0167 _pd_proc_ls_prof_wR_factor 0.0289 _pd_spec_mounting ' ?' _refine_ls_goodness_of_fit_all 1.79 _refine_ls_matrix_type full _refine_ls_number_parameters 115 _refine_ls_number_restraints 41 _refine_ls_R_Fsqd_factor 0.09988 _refine_ls_shift/su_max 0.05 _refine_ls_shift/su_mean 0.01 _reflns_d_resolution_high 1.093 _reflns_d_resolution_low 8.815 _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 619 _cod_data_source_file ic6b00570_si_002.cif _cod_data_source_block GD-HNMP _cod_database_code 4300004 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 Gd Gd 0.5643(7) 0.79541(18) 0.69998 1.0 Uiso 0.0091(13) 4 P P1 0.4171(8) 0.7096(6) 0.2429(11) 1.0 Uiso 0.0100(27) 4 P P2 0.7560(9) 0.7794(5) 1.2159(11) 1.0 Uiso 0.0100(27) 4 P P3 0.7063(9) 0.6076(6) 0.8999(12) 1.0 Uiso 0.0100(27) 4 O O1 0.5068(17) 0.7450(11) 0.4178(15) 1.0 Uiso 0.0155(33) 4 O O2 0.3992(22) 0.7648(9) 0.0953(19) 1.0 Uiso 0.0155(33) 4 O O3 0.2831(12) 0.6860(10) 0.2363(31) 1.0 Uiso 0.0155(33) 4 C C1 0.4986(17) 0.6249(7) 0.2174(24) 1.0 Uiso 0.0155(33) 4 O O4 0.4041(11) 0.7212(11) 0.7591(30) 1.0 Uiso 0.0155(33) 4 O O5 0.6720(21) 0.7889(11) 1.0208(12) 1.0 Uiso 0.0155(33) 4 O O6 0.7246(21) 0.8433(8) 1.3153(25) 1.0 Uiso 0.0155(33) 4 C C2 0.7144(19) 0.6892(7) 1.2804(22) 1.0 Uiso 0.0155(33) 4 O O7 0.8402(13) 0.6422(12) 1.0198(24) 1.0 Uiso 0.0155(33) 4 O O8 0.7189(18) 0.5240(7) 0.8567(22) 1.0 Uiso 0.0155(33) 4 O O9 0.6405(19) 0.6528(9) 0.7307(18) 1.0 Uiso 0.0155(33) 4 C C3 0.6004(21) 0.6115(14) 1.0109(25) 1.0 Uiso 0.0155(33) 4 N N1 0.5858(16) 0.6604(9) 1.1448(20) 1.0 Uiso 0.0155(33) 4 Cl Cl1 0.9327(11) 0.4397(7) 0.1148(15) 1.0 Uiso 0.0100(27) 4 O Ow1 0.6140(20) 0.8925(10) 0.5270(24) 1.0 Uiso 0.0155(33) 4 O Ow2 0.5656(29) 0.9172(9) 0.8486(32) 1.0 Uiso 0.0155(33) 4 O Ow3 0.7515(30) 0.9790(13) 0.171(4) 1.0 Uiso 0.0155(33) 4 O Ow4 0.3943(31) 0.5479(19) 0.538(4) 1.0 Uiso 0.0155(33) 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 Gd 4.0 0.000 0.000 25.0709 2.25341 19.0798 0.18195 13.8518 12.9331 3.54545 101.398 2.41960 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 Gd O3 89.9(5) 1_555 . 102_565 N O1 Gd O4 96.2(8) 1_555 . 1_555 N O1 Gd O5 153.4(7) 1_555 . 1_555 N O1 Gd O7 77.3(7) 1_555 . 102_464 N O1 Gd O9 71.4(6) 1_555 . 1_555 N O1 Gd Ow1 71.6(8) 1_555 . 1_555 N O1 Gd Ow2 141.0(8) 1_555 . 1_555 N O3 Gd O4 149.5(6) 102_565 . 1_555 N O3 Gd O5 83.0(8) 102_565 . 1_555 N O3 Gd O7 135.5(7) 102_565 . 102_464 N O3 Gd O9 81.2(6) 102_565 . 1_555 N O3 Gd Ow1 59.73(31) 102_565 . 1_555 N O3 Gd Ow2 92.0(8) 102_565 . 1_555 N O4 Gd O5 78.2(4) 1_555 . 1_555 N O4 Gd O7 74.9(7) 1_555 . 102_464 N O4 Gd O9 72.6(6) 1_555 . 1_555 N O4 Gd Ow1 150.1(7) 1_555 . 1_555 N O4 Gd Ow2 101.5(8) 1_555 . 1_555 N O5 Gd O7 124.8(8) 1_555 . 102_464 N O5 Gd O9 82.1(6) 1_555 . 1_555 N O5 Gd Ow1 124.6(7) 1_555 . 1_555 N O5 Gd Ow2 65.2(8) 1_555 . 1_555 N O7 Gd O9 131.4(8) 102_464 . 1_555 N O7 Gd Ow1 75.8(7) 102_464 . 1_555 N O7 Gd Ow2 74.2(8) 102_464 . 1_555 N O9 Gd Ow1 125.1(7) 1_555 . 1_555 N O9 Gd Ow2 147.3(7) 1_555 . 1_555 N Ow1 Gd Ow2 75.9(8) 1_555 . 1_555 N O1 P1 O2 110.3(6) 1_555 . 1_555 N O1 P1 O3 111.4(6) 1_555 . 1_555 N O1 P1 C1 107.6(5) 1_555 . 1_555 N O2 P1 O3 111.2(6) 1_555 . 1_555 N O2 P1 C1 108.5(5) 1_555 . 1_555 N O3 P1 C1 107.8(5) 1_555 . 1_555 N O4 P2 O5 110.9(6) 102_565 . 1_555 N O4 P2 O6 110.5(6) 102_565 . 1_555 N O4 P2 C2 108.2(5) 102_565 . 1_555 N O5 P2 O6 110.2(6) 1_555 . 1_555 N O5 P2 C2 108.1(5) 1_555 . 1_555 N O6 P2 C2 108.9(5) 1_555 . 1_555 N O7 P3 O8 112.3(6) 1_555 . 1_555 N O7 P3 O9 111.1(6) 1_555 . 1_555 N O7 P3 C3 107.6(5) 1_555 . 1_555 N O8 P3 O9 108.9(6) 1_555 . 1_555 N O8 P3 C3 108.1(5) 1_555 . 1_555 N O9 P3 C3 108.7(5) 1_555 . 1_555 N Gd O1 P1 156.9(13) 1_555 . 1_555 N Gd O3 P1 155.7(10) 102_464 . 1_555 N P1 C1 N1 98.9(8) 1_555 . 1_554 N Gd O4 P2 140.0(12) 1_555 . 102_464 N Gd O5 P2 171.4(14) 1_555 . 1_555 N P2 C2 N1 110.4(10) 1_555 . 1_555 N Gd O7 P3 175.7(12) 102_565 . 1_555 N Gd O9 P3 126.4(10) 1_555 . 1_555 N P3 C3 N1 137.3(11) 1_555 . 1_555 N C1 N1 C2 113.5(7) 1_556 . 1_555 N C1 N1 C3 112.5(7) 1_556 . 1_555 N C2 N1 C3 113.9(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 Gd O1 2.391(11) . 1_555 N Gd O3 2.351(12) . 102_565 N Gd O4 2.440(16) . 1_555 N Gd O5 2.486(9) . 1_555 N Gd O7 2.559(11) . 102_464 N Gd O9 2.632(17) . 1_555 N Gd Ow1 2.479(9) . 1_555 N Gd Ow2 2.494(9) . 1_555 N P1 O1 1.533(4) . 1_555 N P1 O2 1.539(4) . 1_555 N P1 O3 1.532(4) . 1_555 N P1 C1 1.811(4) . 1_555 N P1 N1 2.524(16) . 1_554 N P2 O2 3.045(18) . 102_566 N P2 O4 1.532(4) . 102_565 N P2 O5 1.536(4) . 1_555 N P2 O6 1.541(4) . 1_555 N P2 C2 1.808(4) . 1_555 N P3 O7 1.532(4) . 1_555 N P3 O8 1.540(4) . 1_555 N P3 O9 1.537(4) . 1_555 N P3 C3 1.810(4) . 1_555 N O1 Gd 2.391(11) . 1_555 N O1 P1 1.533(4) . 1_555 N O1 O2 2.521(8) . 1_555 N O1 O3 2.531(8) . 1_555 N O1 O3 3.352(17) . 102_565 N O1 C1 2.703(9) . 1_555 N O1 O4 3.595(29) . 1_555 N O1 O6 3.396(29) . 1_554 N O1 O7 3.095(26) . 102_464 N O1 O9 2.937(20) . 1_555 N O1 Ow1 2.849(27) . 1_555 N O2 P1 1.539(4) . 1_555 N O2 P2 3.045(18) . 102_463 N O2 O1 2.521(8) . 1_555 N O2 O3 2.533(9) . 1_555 N O2 C1 2.724(9) . 1_555 N O2 O4 3.005(28) . 1_554 N O2 O5 3.399(29) . 1_554 N O2 O6 3.578(29) . 1_554 N O2 O6 3.029(27) . 102_463 N O2 C2 2.724(24) . 102_463 N O2 N1 2.675(25) . 1_554 N O2 Cl1 3.101(20) . 101_455 N O3 Gd 2.351(12) . 102_464 N O3 P1 1.532(4) . 1_555 N O3 O1 2.531(8) . 1_555 N O3 O1 3.352(17) . 102_464 N O3 O2 2.533(9) . 1_555 N O3 C1 2.706(8) . 1_555 N O3 O5 3.206(26) . 102_464 N O3 O6 3.418(28) . 102_463 N O3 O9 3.250(25) . 102_464 N O3 Ow1 2.408(9) . 102_464 N O3 Ow2 3.486(26) . 102_464 N O3 Ow4 3.38(4) . 1_555 N C1 P1 1.811(4) . 1_555 N C1 O1 2.703(9) . 1_555 N C1 O2 2.724(9) . 1_555 N C1 O3 2.706(8) . 1_555 N C1 N1 1.499(5) . 1_554 N O4 Gd 2.440(16) . 1_555 N O4 P2 1.532(4) . 102_464 N O4 O1 3.595(29) . 1_555 N O4 O2 3.005(28) . 1_556 N O4 O5 3.107(14) . 1_555 N O4 O5 2.526(8) . 102_464 N O4 O6 2.526(8) . 102_464 N O4 C2 2.711(9) . 102_464 N O4 O7 3.042(29) . 102_464 N O4 O9 3.007(24) . 1_555 N O4 Ow4 3.57(4) . 1_555 N O5 Gd 2.486(9) . 1_555 N O5 P2 1.536(4) . 1_555 N O5 O2 3.399(29) . 1_556 N O5 O3 3.206(26) . 102_565 N O5 O4 3.107(14) . 1_555 N O5 O4 2.526(8) . 102_565 N O5 O6 2.523(8) . 1_555 N O5 C2 2.712(9) . 1_555 N O5 O7 3.198(28) . 1_555 N O5 O9 3.363(27) . 1_555 N O5 N1 2.841(23) . 1_555 N O5 Ow2 2.683(29) . 1_555 N O5 Ow3 3.563(33) . 1_556 N O6 P2 1.541(4) . 1_555 N O6 O1 3.396(29) . 1_556 N O6 O2 3.578(29) . 1_556 N O6 O2 3.029(27) . 102_566 N O6 O3 3.418(28) . 102_566 N O6 O4 2.526(8) . 102_565 N O6 O5 2.523(8) . 1_555 N O6 C2 2.729(9) . 1_555 N O6 Cl1 3.415(22) . 101_456 N O6 Ow1 2.738(26) . 1_556 N O6 Ow3 2.769(31) . 1_556 N C2 P2 1.808(4) . 1_555 N C2 O2 2.724(24) . 102_566 N C2 O4 2.711(9) . 102_565 N C2 O5 2.712(9) . 1_555 N C2 O6 2.729(9) . 1_555 N C2 N1 1.497(5) . 1_555 N O7 Gd 2.559(11) . 102_565 N O7 P3 1.532(4) . 1_555 N O7 O1 3.095(26) . 102_565 N O7 O4 3.042(29) . 102_565 N O7 O5 3.198(28) . 1_555 N O7 O8 2.551(8) . 1_555 N O7 O9 2.531(8) . 1_555 N O7 C3 2.702(9) . 1_555 N O7 Ow1 3.095(28) . 102_565 N O7 Ow2 3.048(30) . 102_565 N O8 P3 1.540(4) . 1_555 N O8 O7 2.551(8) . 1_555 N O8 O9 2.504(8) . 1_555 N O8 C3 2.717(9) . 1_555 N O8 Cl1 2.877(9) . 1_556 N O8 Ow4 3.505(31) . 1_555 N O9 Gd 2.632(17) . 1_555 N O9 P3 1.537(4) . 1_555 N O9 O1 2.937(20) . 1_555 N O9 O3 3.250(25) . 102_565 N O9 O4 3.007(24) . 1_555 N O9 O5 3.363(27) . 1_555 N O9 O7 2.531(8) . 1_555 N O9 O8 2.504(8) . 1_555 N O9 C3 2.724(9) . 1_555 N O9 Ow4 3.131(32) . 1_555 N C3 P3 1.810(4) . 1_555 N C3 O7 2.702(9) . 1_555 N C3 O8 2.717(9) . 1_555 N C3 O9 2.724(9) . 1_555 N C3 N1 1.499(5) . 1_555 N N1 P1 2.524(16) . 1_556 N N1 O2 2.675(25) . 1_556 N N1 C1 1.499(5) . 1_556 N N1 O5 2.841(23) . 1_555 N N1 C2 1.497(5) . 1_555 N N1 C3 1.499(5) . 1_555 N Cl1 O2 3.101(20) . 101_545 N Cl1 O6 3.415(22) . 101_544 N Cl1 O8 2.877(9) . 1_554 N Cl1 Ow1 3.336(22) . 101_545 N Cl1 Ow2 3.236(27) . 101_544 N Cl1 Ow2 3.168(27) . 102_564 N Cl1 Ow3 3.454(35) . 101_545 N Ow1 Gd 2.479(9) . 1_555 N Ow1 O1 2.849(27) . 1_555 N Ow1 O3 2.408(9) . 102_565 N Ow1 O6 2.738(26) . 1_554 N Ow1 O7 3.095(28) . 102_464 N Ow1 Cl1 3.336(22) . 101_455 N Ow1 Ow2 3.059(30) . 1_555 N Ow1 Ow3 2.718(9) . 2_575 N Ow2 Gd 2.494(9) . 1_555 N Ow2 O3 3.486(26) . 102_565 N Ow2 O5 2.683(29) . 1_555 N Ow2 O7 3.048(30) . 102_464 N Ow2 Cl1 3.236(27) . 101_456 N Ow2 Cl1 3.168(27) . 102_465 N Ow2 Ow1 3.059(30) . 1_555 N Ow2 Ow3 2.864(32) . 1_556 N Ow2 Ow3 3.56(4) . 2_575 N Ow2 Ow4 3.37(5) . 102_565 N Ow3 O5 3.563(33) . 1_554 N Ow3 O6 2.769(31) . 1_554 N Ow3 Cl1 3.454(35) . 101_455 N Ow3 Ow1 2.718(9) . 2_574 N Ow3 Ow2 2.864(32) . 1_554 N Ow3 Ow2 3.56(4) . 2_574 N Ow3 Ow4 3.10(5) . 101_555 N Ow3 Ow4 2.37(5) . 102_564 N Ow4 O3 3.38(4) . 1_555 N Ow4 O4 3.57(4) . 1_555 N Ow4 O8 3.505(31) . 1_555 N Ow4 O9 3.131(32) . 1_555 N Ow4 Ow2 3.37(5) . 102_464 N Ow4 Ow3 3.10(5) . 101_445 N Ow4 Ow3 2.37(5) . 102_465 N