#------------------------------------------------------------------------------ #$Date: 2025-07-01 16:03:37 +0300 (Tue, 01 Jul 2025) $ #$Revision: 1348 $ #$URL: svn://localhost/testcod/cif/4/30/00/4300034.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_4300034 loop_ _publ_author_name 'Colodrero, Rosario M. P.' 'Olivera-Pastor, Pascual' 'Losilla, Enrique R.' 'Hern\'andez-Alonso, Daniel' 'Aranda, Miguel A. G.' 'Leon-Reina, Laura' 'Rius, Jordi' 'Demadis, Konstantinos D.' 'Moreau, Bernard' 'Villemin, Didier' 'Palomino, Miguel' 'Rey, Fernando' 'Cabeza, Aurelio' _publ_section_title ; High Proton Conductivity in a Flexible, Cross-Linked, Ultramicroporous Magnesium Tetraphosphonate Hybrid Framework ; _journal_issue 14 _journal_name_full 'Inorganic Chemistry' _journal_page_first 7689 _journal_page_last 7698 _journal_paper_doi 10.1021/ic3007316 _journal_volume 51 _journal_year 2012 _chemical_formula_sum 'C12 Mg N2 O14 P4' _chemical_formula_weight 614.71 _space_group_IT_number 15 _space_group_name_Hall '-C 2yc' _space_group_name_H-M_alt 'C 1 2/c 1' _symmetry_cell_setting monoclinic _symmetry_space_group_name_H-M 'C 1 2/c 1' _audit_creation_date 2012-01-26T22:53 _audit_creation_method 'from EXP file using GSAS2CIF' _audit_update_record ' 2012-01-26T22:53 Initial CIF as created by GSAS2CIF' _cell_angle_alpha 90.0 _cell_angle_beta 95.4410(19) _cell_angle_gamma 90.0 _cell_formula_units_Z 4 _cell_length_a 29.5527(9) _cell_length_b 8.61754(17) _cell_length_c 9.70319(20) _cell_measurement_temperature 293 _cell_volume 2459.99(10) _computing_structure_refinement GSAS _diffrn_ambient_temperature 293 _diffrn_measurement_device_type synchrotron _diffrn_radiation_probe x-ray _diffrn_radiation_type synchrotron _diffrn_radiation_wavelength 0.2998 _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. ; _pd_block_id 2012-01-26T22:53|MGODTMP_2H2O|MgODTMP|ID31 _pd_calc_method 'Rietveld Refinement' _pd_char_colour white _pd_instr_location ' ?' _pd_meas_2theta_range_inc 0.002 _pd_meas_2theta_range_max 32.987999 _pd_meas_2theta_range_min 0.002 _pd_phase_name MgH6ODTMP(H2O)2DMF0.5 _pd_proc_2theta_range_inc 0.002 _pd_proc_2theta_range_max 32.987488 _pd_proc_2theta_range_min 0.001488 _pd_proc_info_datetime 2012-01-26T22:53:23 _pd_proc_info_excluded_regions ' ?' _pd_proc_ls_background_function ; GSAS Background function number 7 with 36 terms. Linear interpolation 1: 1478.79 2: 1630.55 3: 1403.34 4: 1715.64 5: 1915.19 6: 2012.39 7: 2099.51 8: 2199.59 9: 2109.30 10: 1961.92 11: 1567.85 12: 1501.94 13: 1384.00 14: 1320.68 15: 1185.43 16: 1129.64 17: 985.700 18: 1024.96 19: 1093.59 20: 919.859 21: 934.289 22: 941.769 23: 862.029 24: 977.609 25: 958.225 26: 953.916 27: 927.862 28: 908.579 29: 932.822 30: 911.972 31: 917.120 32: 920.146 33: 814.249 34: 861.871 35: 813.338 36: 759.449 ; _pd_proc_ls_peak_cutoff 0.00500 _pd_proc_ls_pref_orient_corr ; March-Dollase AXIS 1 Ratio= 1.05598 h= 1.000 k= 0.000 l= 0.000 Prefered orientation correction range: Min= 0.84930, Max= 1.08510 ; _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) = 0.022 #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) = 0.0019 #11(H/L) = 0.0018 #12(eta) = 0.6382 #13(S400 ) = 2.1E-03 #14(S040 ) = 3.5E-02 #15(S004 ) = 2.8E-02 #16(S220 ) = 4.0E-03 #17(S202 ) = 2.5E-02 #18(S022 ) = 2.3E-02 #19(S301 ) = -7.9E-03 #20(S103 ) = -4.7E-03 #21(S121 ) = 1.4E-02 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 0.0495 _pd_proc_ls_prof_wR_expected 0.0244 _pd_proc_ls_prof_wR_factor 0.0672 _pd_spec_mounting ' ?' _refine_ls_goodness_of_fit_all 2.92 _refine_ls_matrix_type full _refine_ls_number_parameters 101 _refine_ls_number_restraints 35 _refine_ls_R_Fsqd_factor 0.15044 _refine_ls_shift/su_max 0.07 _refine_ls_shift/su_mean 0.02 _reflns_d_resolution_high 1.077 _reflns_d_resolution_low 8.270 _reflns_limit_h_max 27 _reflns_limit_h_min 0 _reflns_limit_k_max 8 _reflns_limit_k_min 0 _reflns_limit_l_max 8 _reflns_limit_l_min -8 _reflns_number_total 1027 _cod_data_source_file ic3007316_si_002.cif _cod_data_source_block MgH6ODTMP(H2O)2DMF0.5_publ _cod_original_cell_volume 2459.99(14) _cod_original_sg_symbol_H-M 'C 2/c' _cod_database_code 4300034 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 -x,+y,-z+1/2 -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 -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 Mg Mg 0.25 0.75 0.0 1.0 Uiso 0.01 4 P P1 0.14907(20) 0.5743(6) 0.0608(6) 1.0 Uiso 0.01 8 P P2 0.21323(21) -0.0136(5) 0.2412(6) 1.0 Uiso 0.01 8 O O1 0.17970(34) 0.6777(10) -0.0189(10) 1.0 Uiso 0.01 8 O O2 0.09901(25) 0.5692(11) -0.0004(10) 1.0 Uiso 0.01 8 O O3 0.1486(4) 0.6142(10) 0.2111(7) 1.0 Uiso 0.01 8 O O4 0.2317(4) 0.0731(11) 0.3686(8) 1.0 Uiso 0.01 8 O O5 0.24865(32) -0.1205(10) 0.1862(10) 1.0 Uiso 0.01 8 O O6 0.17084(27) -0.0937(10) 0.2802(10) 1.0 Uiso 0.01 8 C C1 0.1733(4) 0.3833(8) 0.0393(12) 1.0 Uiso 0.01 8 C C2 0.1967(4) 0.1283(11) 0.1085(10) 1.0 Uiso 0.01 8 N N 0.17402(33) 0.2708(10) 0.1562(10) 1.0 Uiso 0.01 8 C C3 0.12548(34) 0.2397(14) 0.1767(12) 1.0 Uiso 0.01 8 C C4 0.10198(34) 0.1391(17) 0.0658(13) 1.0 Uiso 0.01 8 C C5 0.05469(32) 0.1017(18) 0.0894(14) 1.0 Uiso 0.01 8 C C6 0.02491(16) 0.0076(19) -0.0099(14) 1.0 Uiso 0.01 8 O Ow1 0.04657(20) 0.5695(10) 0.2787(11) 1.0 Uiso 0.01 8 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 P 16.0 0.001 0.016 6.43450 1.90670 4.17910 27.1570 1.78000 0.52600 1.49080 68.1645 1.11490 International_Tables_Vol_C Mg 4.0 -0.004 0.006 5.42040 2.82750 2.17350 79.2611 1.22690 0.38080 2.30730 7.19370 0.85840 International_Tables_Vol_C O 56.0 -0.004 0.001 3.04850 13.2771 2.28680 5.70110 1.54630 0.32390 0.86700 32.9089 0.25080 International_Tables_Vol_C N 8.0 -0.003 0.000 12.2126 0.00570 3.13220 9.89330 2.01250 28.9975 1.16630 0.58260 -11.529 International_Tables_Vol_C C 48.0 -0.002 0.000 2.31000 20.8439 1.02000 10.2075 1.58860 0.56870 0.86500 51.6512 0.21560 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 Mg O1 180.0 1_555 . -101_565 N O1 Mg O4 88.9(4) 1_555 . -2_565 N O1 Mg O4 91.9(4) 1_555 . 102_555 N O1 Mg O5 97.34(35) 1_555 . 1_565 N O1 Mg O5 82.66(35) 1_555 . -101_555 N O4 Mg O4 180.0 -2_565 . 102_555 N O4 Mg O5 96.6(4) -2_565 . 1_565 N O4 Mg O5 83.4(4) -2_565 . -101_555 N O5 Mg O5 180.0 1_565 . -101_555 N O1 P1 O2 114.4(6) 1_555 . 1_555 N O1 P1 O3 114.7(6) 1_555 . 1_555 N O1 P1 C1 102.2(5) 1_555 . 1_555 N O2 P1 O3 106.5(6) 1_555 . 1_555 N O2 P1 C1 107.7(6) 1_555 . 1_555 N O3 P1 C1 111.1(5) 1_555 . 1_555 N O4 P2 O5 112.3(6) 1_555 . 1_555 N O4 P2 O6 105.5(6) 1_555 . 1_555 N O4 P2 C2 107.6(5) 1_555 . 1_555 N O5 P2 O6 115.1(6) 1_555 . 1_555 N O5 P2 C2 107.9(5) 1_555 . 1_555 N O6 P2 C2 108.2(6) 1_555 . 1_555 N Mg O1 P1 137.3(7) 1_555 . 1_555 N Mg O4 P2 161.1(7) -2_455 . 1_555 N Mg O5 P2 133.0(6) 1_545 . 1_555 N P1 C1 N 118.7(7) 1_555 . 1_555 N P2 C2 N 115.7(7) 1_555 . 1_555 N C1 N C2 105.9(6) 1_555 . 1_555 N C1 N C3 105.8(7) 1_555 . 1_555 N C2 N C3 111.0(7) 1_555 . 1_555 N N C3 C4 113.2(7) 1_555 . 1_555 N C3 C4 C5 113.3(8) 1_555 . 1_555 N C4 C5 C6 122.1(8) 1_555 . 1_555 N C5 C6 C6 119.4(10) 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 Mg O1 2.160(9) . 1_555 N Mg O1 2.160(9) . -101_455 N Mg O4 2.027(7) . -2_564 N Mg O4 2.027(7) . 102_555 N Mg O5 2.127(9) . 1_565 N Mg O5 2.127(9) . -101_445 N P1 O1 1.531(5) . 1_555 N P1 O2 1.542(5) . 1_555 N P1 O3 1.500(5) . 1_555 N P1 C1 1.814(5) . 1_555 N P2 O4 1.502(5) . 1_555 N P2 O5 1.528(5) . 1_555 N P2 O6 1.509(6) . 1_555 N P2 C2 1.809(5) . 1_555 N O1 Mg 2.160(9) . 1_555 N O1 P1 1.531(5) . 1_555 N O2 P1 1.542(5) . 1_555 N O3 P1 1.500(5) . 1_555 N O4 P2 1.502(5) . 1_555 N O5 Mg 2.127(9) . 1_545 N O5 P2 1.528(5) . 1_555 N O6 P2 1.509(6) . 1_555 N C1 P1 1.814(5) . 1_555 N C1 N 1.491(6) . 1_555 N C2 P2 1.809(5) . 1_555 N C2 N 1.494(6) . 1_555 N N C1 1.491(6) . 1_555 N N C2 1.494(6) . 1_555 N N C3 1.491(6) . 1_555 N C3 N 1.491(6) . 1_555 N C3 C4 1.500(6) . 1_555 N C4 C3 1.500(6) . 1_555 N C4 C5 1.473(6) . 1_555 N C5 C4 1.473(6) . 1_555 N C5 C6 1.484(6) . 1_555 N C6 C5 1.484(6) . 1_555 N C6 C6 1.509(6) . -1_555 N