#------------------------------------------------------------------------------ #$Date: 2025-07-01 14:05:07 +0300 (Tue, 01 Jul 2025) $ #$Revision: 1182 $ #$URL: svn://localhost/testcod/cif/4/30/00/4300006.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_4300006 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 Dy N O13 P3' _chemical_formula_weight 548.90 _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 2014-09-04T11:17 _audit_creation_method 'from EXP file using GSAS2CIF' _audit_update_record ' 2014-09-04T11:17 Initial CIF as created by GSAS2CIF' _cell_angle_alpha 90.0 _cell_angle_beta 115.4000(11) _cell_angle_gamma 90.0 _cell_formula_units_Z 4 _cell_length_a 11.12049(26) _cell_length_b 17.6102(4) _cell_length_c 8.53243(14) _cell_measurement_temperature 298 _cell_volume 1509.42(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 2.415 _pd_block_id 2014-09-04T11:17|DY-AMP-2|Dy-AMP|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 Dy-AMP _pd_proc_2theta_range_inc 0.017 _pd_proc_2theta_range_max 89.90778 _pd_proc_2theta_range_min 3.93879 _pd_proc_info_datetime 2014-09-04T11:17:38 _pd_proc_info_excluded_regions ' ?' _pd_proc_ls_background_function ; GSAS Background function number 1 with 36 terms. Shifted Chebyshev function of 1st kind 1: 1199.33 2: -139.131 3: 164.171 4: -95.3975 5: 46.7066 6: -17.9168 7: 6.69883 8: -2.24703 9: -6.35226 10: -3.09427 11: -0.470589 12: -1.13850 13: -3.46010 14: 1.07552 15: 0.222086 16: -4.86043 17: 3.78567 18: -3.35196 19: 2.31143 20: 1.98568 21: -4.79437 22: -1.68279 23: 3.29458 24: 4.14144 25: 3.28501 26: -4.64909 27: 5.10517 28: 4.00761 29: -1.30322 30: -0.483086 31: -2.04699 32: -1.35264 33: 0.423704 34: -7.14600 35: -0.250072 36: -3.82884 ; _pd_proc_ls_peak_cutoff 0.00100 _pd_proc_ls_pref_orient_corr ; March-Dollase AXIS 1 Ratio= 0.95731 h= 0.000 k= 1.000 l= 0.000 Prefered orientation correction range: Min= 0.93670, Max= 1.13973 ; _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) = 4.811 #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) = 0.0230 #11(H/L) = 0.0214 #12(eta) = 0.9438 #13(S400 ) = 4.8E-02 #14(S040 ) = 1.3E-03 #15(S004 ) = 0.0E+00 #16(S220 ) = 1.1E-02 #17(S202 ) = 1.8E-02 #18(S022 ) = 2.9E-03 #19(S301 ) = 4.7E-02 #20(S103 ) = 4.2E-03 #21(S121 ) = 5.3E-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 0.0333 _pd_proc_ls_prof_wR_expected 0.0277 _pd_proc_ls_prof_wR_factor 0.0470 _pd_spec_mounting ' ?' _refine_ls_goodness_of_fit_all 1.78 _refine_ls_matrix_type full _refine_ls_number_parameters 115 _refine_ls_number_restraints 44 _refine_ls_R_Fsqd_factor 0.17779 _refine_ls_shift/su_max 0.08 _refine_ls_shift/su_mean 0.09 _reflns_d_resolution_high 1.091 _reflns_d_resolution_low 7.276 _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 614 _cod_data_source_file ic6b00570_si_002.cif _cod_data_source_block DY-HNMP _cod_database_code 4300006 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 Dy Dy 0.5545(8) 0.79280(23) 0.69998 1.0 Uiso 0.01 4 P P1 0.4115(10) 0.7254(7) 0.2449(13) 1.0 Uiso 0.01 4 P P2 0.7494(11) 0.7820(7) 1.2040(12) 1.0 Uiso 0.01 4 P P3 0.7184(11) 0.6177(8) 0.9207(14) 1.0 Uiso 0.01 4 O O1 0.5257(16) 0.7524(13) 0.4151(18) 1.0 Uiso 0.01 4 O O2 0.3800(23) 0.7873(9) 0.1043(22) 1.0 Uiso 0.01 4 O O3 0.2860(15) 0.7029(11) 0.2655(29) 1.0 Uiso 0.01 4 C C1 0.4755(19) 0.6440(9) 0.1740(30) 1.0 Uiso 0.01 4 O O4 0.3964(13) 0.7177(13) 0.7381(31) 1.0 Uiso 0.01 4 O O5 0.6576(22) 0.7974(13) 1.0121(15) 1.0 Uiso 0.01 4 O O6 0.7189(24) 0.8397(10) 1.3179(26) 1.0 Uiso 0.01 4 C C2 0.7082(19) 0.6887(8) 1.2568(23) 1.0 Uiso 0.01 4 O O7 0.8510(15) 0.6416(14) 1.0697(23) 1.0 Uiso 0.01 4 O O8 0.7346(18) 0.5413(9) 0.8420(21) 1.0 Uiso 0.01 4 O O9 0.6677(24) 0.6781(10) 0.7768(23) 1.0 Uiso 0.01 4 C C3 0.5954(24) 0.6010(12) 1.0018(33) 1.0 Uiso 0.01 4 N N1 0.5806(16) 0.6624(9) 1.1121(19) 1.0 Uiso 0.01 4 Cl Cl1 0.9348(14) 0.4464(7) 0.0951(17) 1.0 Uiso 0.01 4 O Ow1 0.6428(23) 0.8931(10) 0.5815(30) 1.0 Uiso 0.01 4 O Ow2 0.575(4) 0.9229(7) 0.8133(34) 1.0 Uiso 0.01 4 O Ow3 0.7148(18) 0.9621(11) 0.172(4) 1.0 Uiso 0.01 4 O Ow4 0.412(4) 0.5719(22) 0.545(4) 1.0 Uiso 0.01 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 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 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 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 Dy 4.0 0.000 0.000 26.5070 2.18020 17.6383 0.20217 14.5596 12.1899 2.96577 111.874 4.29728 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 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 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 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 Dy O3 84.8(5) 1_555 . 102_565 N O1 Dy O4 101.0(8) 1_555 . 1_555 N O1 Dy O5 156.5(8) 1_555 . 1_555 N O1 Dy O7 89.0(7) 1_555 . 102_464 N O1 Dy O9 81.4(7) 1_555 . 1_555 N O1 Dy Ow1 72.5(8) 1_555 . 1_555 N O1 Dy Ow2 128.2(9) 1_555 . 1_555 N O3 Dy O4 141.8(7) 102_565 . 1_555 N O3 Dy O5 77.6(8) 102_565 . 1_555 N O3 Dy O7 144.7(9) 102_565 . 102_464 N O3 Dy O9 64.0(7) 102_565 . 1_555 N O3 Dy Ow1 59.32(33) 102_565 . 1_555 N O3 Dy Ow2 88.2(11) 102_565 . 1_555 N O4 Dy O5 83.9(5) 1_555 . 1_555 N O4 Dy O7 73.4(9) 1_555 . 102_464 N O4 Dy O9 79.4(7) 1_555 . 1_555 N O4 Dy Ow1 158.4(8) 1_555 . 1_555 N O4 Dy Ow2 115.0(10) 1_555 . 1_555 N O5 Dy O7 114.3(9) 1_555 . 102_464 N O5 Dy O9 76.9(7) 1_555 . 1_555 N O5 Dy Ow1 110.4(8) 1_555 . 1_555 N O5 Dy Ow2 67.3(8) 1_555 . 1_555 N O7 Dy O9 148.9(10) 102_464 . 1_555 N O7 Dy Ow1 85.7(9) 102_464 . 1_555 N O7 Dy Ow2 68.7(10) 102_464 . 1_555 N O9 Dy Ow1 118.8(8) 1_555 . 1_555 N O9 Dy Ow2 138.8(11) 1_555 . 1_555 N Ow1 Dy Ow2 60.1(9) 1_555 . 1_555 N O1 P1 O2 109.6(6) 1_555 . 1_555 N O1 P1 O3 113.3(6) 1_555 . 1_555 N O1 P1 C1 106.0(5) 1_555 . 1_555 N O2 P1 O3 110.9(6) 1_555 . 1_555 N O2 P1 C1 106.8(5) 1_555 . 1_555 N O3 P1 C1 110.0(5) 1_555 . 1_555 N O4 P2 O5 111.6(6) 102_565 . 1_555 N O4 P2 O6 112.5(6) 102_565 . 1_555 N O4 P2 C2 108.6(5) 102_565 . 1_555 N O5 P2 O6 109.3(6) 1_555 . 1_555 N O5 P2 C2 107.5(5) 1_555 . 1_555 N O6 P2 C2 107.0(5) 1_555 . 1_555 N O7 P3 O8 110.3(6) 1_555 . 1_555 N O7 P3 O9 111.4(6) 1_555 . 1_555 N O7 P3 C3 110.1(5) 1_555 . 1_555 N O8 P3 O9 109.0(6) 1_555 . 1_555 N O8 P3 C3 105.9(5) 1_555 . 1_555 N O9 P3 C3 110.0(5) 1_555 . 1_555 N Dy O1 P1 137.7(11) 1_555 . 1_555 N Dy O3 P1 155.3(13) 102_464 . 1_555 N P1 C1 N1 114.8(10) 1_555 . 1_554 N Dy O4 P2 141.1(14) 1_555 . 102_464 N Dy O5 P2 163.0(14) 1_555 . 1_555 N P2 C2 N1 109.0(11) 1_555 . 1_555 N Dy O7 P3 155.9(14) 102_565 . 1_555 N Dy O9 P3 142.8(12) 1_555 . 1_555 N P3 C3 N1 115.6(6) 1_555 . 1_555 N C1 N1 C2 112.3(7) 1_556 . 1_555 N C1 N1 C3 112.1(7) 1_556 . 1_555 N C2 N1 C3 115.0(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 Dy O1 2.418(15) . 1_555 N Dy O3 2.389(15) . 102_565 N Dy O4 2.332(18) . 1_555 N Dy O5 2.407(12) . 1_555 N Dy O7 2.353(17) . 102_464 N Dy O9 2.321(16) . 1_555 N Dy Ow1 2.440(9) . 1_555 N Dy Ow2 2.459(9) . 1_555 N P1 O1 1.539(4) . 1_555 N P1 O2 1.546(4) . 1_555 N P1 O3 1.532(4) . 1_555 N P1 C1 1.816(4) . 1_555 N P2 O4 1.532(4) . 102_565 N P2 O5 1.537(4) . 1_555 N P2 O6 1.540(4) . 1_555 N P2 C2 1.815(4) . 1_555 N P3 O7 1.536(4) . 1_555 N P3 O8 1.548(4) . 1_555 N P3 O9 1.536(4) . 1_555 N P3 C3 1.803(4) . 1_555 N O1 Dy 2.418(15) . 1_555 N O1 P1 1.539(4) . 1_555 N O2 P1 1.546(4) . 1_555 N O3 Dy 2.389(15) . 102_464 N O3 P1 1.532(4) . 1_555 N C1 P1 1.816(4) . 1_555 N C1 N1 1.509(4) . 1_554 N O4 Dy 2.332(18) . 1_555 N O4 P2 1.532(4) . 102_464 N O5 Dy 2.407(12) . 1_555 N O5 P2 1.537(4) . 1_555 N O6 P2 1.540(4) . 1_555 N C2 P2 1.815(4) . 1_555 N C2 N1 1.499(5) . 1_555 N O7 Dy 2.353(17) . 102_565 N O7 P3 1.536(4) . 1_555 N O8 P3 1.548(4) . 1_555 N O9 Dy 2.321(16) . 1_555 N O9 P3 1.536(4) . 1_555 N C3 P3 1.803(4) . 1_555 N C3 N1 1.488(4) . 1_555 N N1 C1 1.509(4) . 1_556 N N1 C2 1.499(5) . 1_555 N N1 C3 1.488(4) . 1_555 N Ow1 Dy 2.440(9) . 1_555 N Ow2 Dy 2.459(9) . 1_555 N