#------------------------------------------------------------------------------ #$Date: 2025-07-01 14:05:07 +0300 (Tue, 01 Jul 2025) $ #$Revision: 1182 $ #$URL: svn://localhost/testcod/cif/4/30/00/4300003.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_4300003 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 Sm' _chemical_formula_weight 536.80 _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 2012-10-03T07:42 _audit_creation_method 'from EXP file using GSAS2CIF' _audit_update_record ' 2012-10-03T07:42 Initial CIF as created by GSAS2CIF' _cell_angle_alpha 90.0 _cell_angle_beta 115.4099(22) _cell_angle_gamma 90.0 _cell_formula_units_Z 4 _cell_length_a 11.21377(32) _cell_length_b 17.64156(30) _cell_length_c 8.60123(32) _cell_measurement_temperature 298 _cell_volume 1536.96(8) _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 2.320 _pd_block_id 2012-10-03T07:42|SM-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 89.9814 _pd_meas_2theta_range_min 4.0124 _pd_phase_name Sm-AMP _pd_proc_2theta_range_inc 0.017 _pd_proc_2theta_range_max 89.96397 _pd_proc_2theta_range_min 3.99498 _pd_proc_info_datetime 2012-10-03T07:42:30 _pd_proc_info_excluded_regions ' ?' _pd_proc_ls_background_function ; GSAS Background function number 7 with 36 terms. Linear interpolation 1: 3991.28 2: 3626.76 3: 3447.63 4: 3515.23 5: 3697.03 6: 3738.00 7: 3599.47 8: 3036.60 9: 2935.04 10: 2784.03 11: 2688.61 12: 2609.91 13: 2594.46 14: 2476.58 15: 2361.61 16: 2407.59 17: 2454.34 18: 2387.24 19: 2452.50 20: 2357.90 21: 2374.40 22: 2340.66 23: 2325.31 24: 2320.18 25: 2385.02 26: 2308.71 27: 2317.87 28: 2344.87 29: 2322.59 30: 2365.33 31: 2285.68 32: 2320.90 33: 2288.79 34: 2246.61 35: 2254.50 36: 2253.87 ; _pd_proc_ls_peak_cutoff 0.00300 _pd_proc_ls_pref_orient_corr ; March-Dollase AXIS 1 Ratio= 0.57089 h= 0.000 k= 1.000 l= 0.000 Prefered orientation correction range: Min= 0.43134, Max= 5.37470 ; _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) = 4.050 #4(GP) = 0.000 #5(LX) = 0.000 #6(ptec) = 0.16 #7(trns) = 0.00 #8(shft) = 0.0000 #9(sfec) = 0.00 #10(S/L) = 0.0245 #11(H/L) = 0.0204 #12(eta) = 0.8483 #13(S400 ) = 2.4E-03 #14(S040 ) = 2.4E-03 #15(S004 ) = 7.5E-03 #16(S220 ) = 2.5E-02 #17(S202 ) = 5.3E-02 #18(S022 ) = 2.5E-02 #19(S301 ) = 2.4E-02 #20(S103 ) = -4.2E-02 #21(S121 ) = -6.7E-03 Peak tails are ignored where the intensity is below 0.0030 times the peak Aniso. broadening axis 1.0 0.0 0.0 ; _pd_proc_ls_prof_R_factor 0.0234 _pd_proc_ls_prof_wR_expected 0.0182 _pd_proc_ls_prof_wR_factor 0.0336 _pd_spec_mounting ' ?' _refine_ls_goodness_of_fit_all 2.02 _refine_ls_matrix_type full _refine_ls_number_parameters 115 _refine_ls_number_restraints 41 _refine_ls_R_Fsqd_factor 0.17854 _refine_ls_shift/su_max 0.09 _refine_ls_shift/su_mean 0.02 _reflns_d_resolution_high 1.091 _reflns_d_resolution_low 7.328 _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 623 _cod_data_source_file ic6b00570_si_002.cif _cod_data_source_block SM-HNMP _cod_original_cell_volume 1536.96(9) _cod_database_code 4300003 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 Sm Sm 0.5574(9) 0.79337(13) 0.69998 1.0 Uiso 0.0128(13) 4 P P1 0.4152(11) 0.7097(6) 0.2310(13) 1.0 Uiso 0.01 4 P P2 0.7498(12) 0.7812(4) 1.2255(15) 1.0 Uiso 0.01 4 P P3 0.7149(13) 0.6195(6) 0.9142(15) 1.0 Uiso 0.01 4 O O1 0.5083(21) 0.7345(10) 0.4144(17) 1.0 Uiso 0.01 4 O O2 0.4000(29) 0.7709(8) 0.0975(20) 1.0 Uiso 0.01 4 O O3 0.2779(14) 0.6873(9) 0.216(4) 1.0 Uiso 0.01 4 C C1 0.4867(17) 0.6256(8) 0.1867(30) 1.0 Uiso 0.01 4 O O4 0.3969(15) 0.7193(10) 0.765(4) 1.0 Uiso 0.01 4 O O5 0.6631(29) 0.7928(10) 1.0321(16) 1.0 Uiso 0.01 4 O O6 0.7173(25) 0.8420(8) 1.3287(27) 1.0 Uiso 0.01 4 C C2 0.7053(20) 0.6911(7) 1.2851(25) 1.0 Uiso 0.01 4 O O7 0.8491(16) 0.6505(10) 1.0481(28) 1.0 Uiso 0.01 4 O O8 0.7335(25) 0.5446(7) 0.8368(28) 1.0 Uiso 0.01 4 O O9 0.6471(22) 0.6823(9) 0.7776(21) 1.0 Uiso 0.01 4 C C3 0.6162(28) 0.6041(12) 1.0306(32) 1.0 Uiso 0.01 4 N N1 0.5837(20) 0.6648(8) 1.1329(22) 1.0 Uiso 0.01 4 Cl Cl1 0.9322(16) 0.4406(5) 0.0991(21) 1.0 Uiso 0.01 4 O Ow1 0.6023(22) 0.8979(9) 0.5378(28) 1.0 Uiso 0.01 4 O Ow2 0.579(4) 0.9203(8) 0.848(4) 1.0 Uiso 0.01 4 O Ow3 0.751(4) 0.9758(10) 0.168(5) 1.0 Uiso 0.01 4 O Ow4 0.404(4) 0.5574(13) 0.489(5) 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 Sm 4.0 0.000 0.000 24.0042 2.47274 19.4258 0.19645 13.4396 14.3996 2.89604 128.007 2.20963 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 Sm O3 84.5(6) 1_555 . 102_565 N O1 Sm O4 97.3(8) 1_555 . 1_555 N O1 Sm O5 152.7(7) 1_555 . 1_555 N O1 Sm O7 83.2(8) 1_555 . 102_464 N O1 Sm O9 78.8(7) 1_555 . 1_555 N O1 Sm Ow1 76.7(8) 1_555 . 1_555 N O1 Sm Ow2 142.5(8) 1_555 . 1_555 N O3 Sm O4 151.5(6) 102_565 . 1_555 N O3 Sm O5 88.0(8) 102_565 . 1_555 N O3 Sm O7 135.5(9) 102_565 . 102_464 N O3 Sm O9 77.5(7) 102_565 . 1_555 N O3 Sm Ow1 59.0(4) 102_565 . 1_555 N O3 Sm Ow2 88.5(11) 102_565 . 1_555 N O4 Sm O5 77.4(4) 1_555 . 1_555 N O4 Sm O7 72.7(8) 1_555 . 102_464 N O4 Sm O9 74.9(7) 1_555 . 1_555 N O4 Sm Ow1 149.2(7) 1_555 . 1_555 N O4 Sm Ow2 105.9(11) 1_555 . 1_555 N O5 Sm O7 119.5(9) 1_555 . 102_464 N O5 Sm O9 74.0(6) 1_555 . 1_555 N O5 Sm Ow1 121.0(7) 1_555 . 1_555 N O5 Sm Ow2 63.1(8) 1_555 . 1_555 N O7 Sm O9 140.3(8) 102_464 . 1_555 N O7 Sm Ow1 76.6(8) 102_464 . 1_555 N O7 Sm Ow2 76.3(10) 102_464 . 1_555 N O9 Sm Ow1 131.4(8) 1_555 . 1_555 N O9 Sm Ow2 135.3(9) 1_555 . 1_555 N Ow1 Sm Ow2 68.2(8) 1_555 . 1_555 N O1 P1 O2 112.2(6) 1_555 . 1_555 N O1 P1 O3 111.9(7) 1_555 . 1_555 N O1 P1 C1 106.4(6) 1_555 . 1_555 N O2 P1 O3 109.5(6) 1_555 . 1_555 N O2 P1 C1 109.8(6) 1_555 . 1_555 N O3 P1 C1 106.9(6) 1_555 . 1_555 N O4 P2 O5 111.0(7) 102_565 . 1_555 N O4 P2 O6 112.2(6) 102_565 . 1_555 N O4 P2 C2 109.6(6) 102_565 . 1_555 N O5 P2 O6 109.6(6) 1_555 . 1_555 N O5 P2 C2 107.5(6) 1_555 . 1_555 N O6 P2 C2 106.7(6) 1_555 . 1_555 N O7 P3 O8 110.9(6) 1_555 . 1_555 N O7 P3 O9 108.3(6) 1_555 . 1_555 N O7 P3 C3 105.8(6) 1_555 . 1_555 N O8 P3 O9 113.6(6) 1_555 . 1_555 N O8 P3 C3 109.9(6) 1_555 . 1_555 N O9 P3 C3 108.0(6) 1_555 . 1_555 N Sm O1 P1 153.3(14) 1_555 . 1_555 N Sm O3 P1 157.0(10) 102_464 . 1_555 N P1 C1 N1 97.6(10) 1_555 . 1_554 N Sm O4 P2 140.4(13) 1_555 . 102_464 N Sm O5 P2 167.0(16) 1_555 . 1_555 N P2 C2 N1 106.5(11) 1_555 . 1_555 N Sm O7 P3 167.9(15) 102_565 . 1_555 N Sm O9 P3 152.4(12) 1_555 . 1_555 N P3 C3 N1 124.7(11) 1_555 . 1_555 N C1 N1 C2 112.1(8) 1_556 . 1_555 N C1 N1 C3 103.7(6) 1_556 . 1_555 N C2 N1 C3 111.6(8) 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 Sm O1 2.501(14) . 1_555 N Sm O3 2.441(16) . 102_565 N Sm O4 2.473(18) . 1_555 N Sm O5 2.581(12) . 1_555 N Sm O7 2.351(16) . 102_464 N Sm O9 2.172(15) . 1_555 N Sm Ow1 2.490(10) . 1_555 N Sm Ow2 2.535(9) . 1_555 N P1 O1 1.536(5) . 1_555 N P1 O2 1.531(5) . 1_555 N P1 O3 1.541(5) . 1_555 N P1 C1 1.803(5) . 1_555 N P1 N1 2.506(20) . 1_554 N P2 O4 1.535(5) . 102_565 N P2 O5 1.539(5) . 1_555 N P2 O6 1.532(5) . 1_555 N P2 C2 1.804(5) . 1_555 N P3 O7 1.550(5) . 1_555 N P3 O8 1.533(5) . 1_555 N P3 O9 1.556(5) . 1_555 N P3 C3 1.804(5) . 1_555 N O1 Sm 2.501(14) . 1_555 N O1 P1 1.536(5) . 1_555 N O2 P1 1.531(5) . 1_555 N O3 Sm 2.441(16) . 102_464 N O3 P1 1.541(5) . 1_555 N C1 P1 1.803(5) . 1_555 N C1 N1 1.519(5) . 1_554 N O4 Sm 2.473(18) . 1_555 N O4 P2 1.535(5) . 102_464 N O5 Sm 2.581(12) . 1_555 N O5 P2 1.539(5) . 1_555 N O6 P2 1.532(5) . 1_555 N C2 P2 1.804(5) . 1_555 N C2 N1 1.503(5) . 1_555 N O7 Sm 2.351(16) . 102_565 N O7 P3 1.550(5) . 1_555 N O8 P3 1.533(5) . 1_555 N O9 Sm 2.172(15) . 1_555 N O9 P3 1.556(5) . 1_555 N C3 P3 1.804(5) . 1_555 N C3 N1 1.526(5) . 1_555 N N1 P1 2.506(20) . 1_556 N N1 C1 1.519(5) . 1_556 N N1 C2 1.503(5) . 1_555 N N1 C3 1.526(5) . 1_555 N Ow1 Sm 2.490(10) . 1_555 N Ow2 Sm 2.535(9) . 1_555 N