#------------------------------------------------------------------------------ #$Date: 2025-07-01 16:03:43 +0300 (Tue, 01 Jul 2025) $ #$Revision: 1349 $ #$URL: svn://localhost/testcod/cif/4/30/00/4300037.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_4300037 loop_ _publ_author_name 'Demadis, Konstantinos D.' 'Famelis, Nikos' 'Cabeza, Aurelio' 'Aranda, Miguel A.G.' 'Colodrero, Rosario M. P.' 'Infantes-Molina, Antonia' _publ_section_title ; 2D Corrugated Magnesium Carboxyphosphonate Materials: Topotactic Transformations and Interlayer “Decoration” with Ammonia ; _journal_issue 14 _journal_name_full 'Inorganic Chemistry' _journal_page_first 7889 _journal_page_last 7896 _journal_paper_doi 10.1021/ic300941t _journal_volume 51 _journal_year 2012 _chemical_formula_sum 'C4 Mg N2 O9 P2' _chemical_formula_weight 306.30 _space_group_IT_number 14 _space_group_name_Hall '-P 2yn' _space_group_name_H-M_alt 'P 1 21/n 1' _symmetry_cell_setting monoclinic _symmetry_space_group_name_H-M 'P 1 21/n 1' _audit_creation_date 2009-07-21T10:10 _audit_creation_method 'from EXP file using GSAS2CIF' _audit_update_record ' 2009-07-21T10:10 Initial CIF as created by GSAS2CIF' _cell_angle_alpha 90.0 _cell_angle_beta 92.3026(27) _cell_angle_gamma 90.0 _cell_formula_units_Z 4 _cell_length_a 5.52949(21) _cell_length_b 10.32545(32) _cell_length_c 20.0000(8) _cell_volume 1140.97(7) _computing_structure_refinement GSAS _diffrn_radiation_probe x-ray _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. ; _pd_block_id 2009-07-21T10:10|MGBPHGLY_TPD|A.Cabeza|X'PERT-PANalytical _pd_calc_method 'Rietveld Refinement' _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 'from C:/gsas/MyWork/Kostas/L_BPHGLY/MgHPAA_30C/MgBPMAA_Kostas.cif' _pd_proc_2theta_range_inc 0.017 _pd_proc_2theta_range_max 99.90548 _pd_proc_2theta_range_min 3.92348 _pd_proc_info_datetime 2009-07-21T10:10:27 _pd_proc_info_excluded_regions ' ?' _pd_proc_ls_background_function ; GSAS Background function number 7 with 30 terms. Linear interpolation 1: 3840.13 2: 3101.90 3: 2768.65 4: 2042.34 5: 1424.77 6: 1254.69 7: 1108.01 8: 846.604 9: 916.327 10: 571.807 11: 889.656 12: 666.290 13: 734.018 14: 628.485 15: 593.933 16: 529.285 17: 651.174 18: 678.402 19: 466.666 20: 564.605 21: 605.771 22: 483.755 23: 613.076 24: 496.957 25: 610.518 26: 526.855 27: 465.836 28: 526.885 29: 552.524 30: 540.739 ; _pd_proc_ls_peak_cutoff 0.00500 _pd_proc_ls_pref_orient_corr ; March-Dollase AXIS 1 Ratio= 0.76732 h= 0.000 k= 1.000 l= 1.000 Prefered orientation correction range: Min= 0.67218, Max= 1.59582 ; _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) = 6.305 #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) = 0.0248 #11(H/L) = 0.0215 #12(eta) = 0.3379 #13(S400 ) = 1.1E+00 #14(S040 ) = 1.8E-01 #15(S004 ) = 4.2E-03 #16(S220 ) = 5.5E-01 #17(S202 ) = 2.4E-01 #18(S022 ) = -2.5E-03 #19(S301 ) = -7.7E-01 #20(S103 ) = 2.6E-02 #21(S121 ) = -1.2E-01 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 0.0704 _pd_proc_ls_prof_wR_expected 0.0218 _pd_proc_ls_prof_wR_factor 0.0957 _pd_spec_mounting ' ?' _refine_ls_goodness_of_fit_all 4.66 _refine_ls_matrix_type full _refine_ls_number_parameters 103 _refine_ls_number_restraints 35 _refine_ls_R_Fsqd_factor 0.08295 _refine_ls_shift/su_max 0.06 _refine_ls_shift/su_mean 0.01 _reflns_d_resolution_high 1.090 _reflns_d_resolution_low 9.992 _reflns_limit_h_max 5 _reflns_limit_h_min 0 _reflns_limit_k_max 9 _reflns_limit_k_min 0 _reflns_limit_l_max 18 _reflns_limit_l_min -18 _reflns_number_total 920 _cod_data_source_file ic300941t_si_002.cif _cod_data_source_block MGBPHGLY_TPD_publ _cod_original_cell_volume 1140.97(9) _cod_original_sg_symbol_H-M 'P 21/n' _cod_database_code 4300037 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 -x+1/2,+y+1/2,-z+1/2 -1 -x,-y,-z -2 +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 Mg1 0.3092(15) 0.0915(7) 0.2748(4) 1.0 Uiso 0.0482(29) 4 N N1 0.7434(19) 0.2473(8) 0.4126(4) 1.0 Uiso 0.0239(13) 4 P P1 0.1429(11) 0.3590(5) 0.35377(28) 1.0 Uiso 0.0276(17) 4 P P2 0.8276(12) -0.0005(5) 0.36329(27) 1.0 Uiso 0.0276(17) 4 O O1 0.2237(19) 0.4321(8) 0.4191(4) 1.0 Uiso 0.0239(13) 4 O O2 0.1735(19) 0.4550(8) 0.2978(4) 1.0 Uiso 0.0239(13) 4 O O3 0.2805(18) 0.2369(8) 0.3487(5) 1.0 Uiso 0.0239(13) 4 O O4 0.1823(23) 0.2289(9) 0.2106(6) 1.0 Uiso 0.0239(13) 4 N N5 0.6206(27) 0.1913(11) 0.2052(6) 1.0 Uiso 0.0239(13) 4 O O6 0.5635(15) 0.0037(9) 0.3433(5) 1.0 Uiso 0.0239(13) 4 O O7 1.0148(18) 0.0169(9) 0.3108(4) 1.0 Uiso 0.0239(13) 4 O O8 0.8567(19) -0.1416(7) 0.3933(5) 1.0 Uiso 0.0239(13) 4 O O9 0.4429(19) 0.1918(7) 0.5197(5) 1.0 Uiso 0.0239(13) 4 O O10 0.5557(20) 0.3687(9) 0.5721(5) 1.0 Uiso 0.0239(13) 4 C C1 -0.1772(15) 0.3243(11) 0.3570(5) 1.0 Uiso 0.0239(13) 4 C C2 0.8646(23) 0.1223(8) 0.4276(5) 1.0 Uiso 0.0239(13) 4 C C3 0.7520(22) 0.3317(10) 0.4728(5) 1.0 Uiso 0.0239(13) 4 C C4 0.5555(26) 0.2979(12) 0.5192(6) 1.0 Uiso 0.0239(13) 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 Mg 4.0 0.000 0.000 5.42040 2.82750 2.17350 79.2611 1.22690 0.38080 2.30730 7.19370 0.85840 International_Tables_Vol_C N 8.0 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 P 8.0 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 36.0 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 16.0 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 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 O2 Mg1 O3 178.0(6) 2_545 . 1_555 N O2 Mg1 O4 93.3(5) 2_545 . 1_555 N O2 Mg1 O6 96.7(5) 2_545 . 1_555 N O2 Mg1 O7 93.1(5) 2_545 . 1_455 N O3 Mg1 O4 84.9(5) 1_555 . 1_555 N O3 Mg1 O6 85.4(5) 1_555 . 1_555 N O3 Mg1 O7 86.3(6) 1_555 . 1_455 N O4 Mg1 O6 155.9(6) 1_555 . 1_555 N O4 Mg1 O7 103.7(6) 1_555 . 1_455 N O6 Mg1 O7 97.7(5) 1_555 . 1_455 N C1 N1 C2 119.0(9) 1_655 . 1_555 N C1 N1 C3 107.5(8) 1_655 . 1_555 N C2 N1 C3 110.4(9) 1_555 . 1_555 N O1 P1 O2 105.5(5) 1_555 . 1_555 N O1 P1 O3 109.9(6) 1_555 . 1_555 N O1 P1 C1 108.3(6) 1_555 . 1_555 N O2 P1 O3 115.8(7) 1_555 . 1_555 N O2 P1 C1 107.2(6) 1_555 . 1_555 N O3 P1 C1 109.9(6) 1_555 . 1_555 N O6 P2 O7 119.8(6) 1_555 . 1_555 N O6 P2 O8 102.2(6) 1_555 . 1_555 N O6 P2 C2 104.5(6) 1_555 . 1_555 N O7 P2 O8 108.1(6) 1_555 . 1_555 N O7 P2 C2 110.4(6) 1_555 . 1_555 N O8 P2 C2 111.7(6) 1_555 . 1_555 N Mg1 O2 P1 175.4(8) 2_555 . 1_555 N Mg1 O3 P1 134.9(7) 1_555 . 1_555 N Mg1 O6 P2 142.8(8) 1_555 . 1_555 N Mg1 O7 P2 154.2(7) 1_655 . 1_555 N N1 C1 P1 117.6(7) 1_455 . 1_555 N N1 C2 P2 115.5(7) 1_555 . 1_555 N N1 C3 C4 111.4(8) 1_555 . 1_555 N O9 C4 O10 118.1(10) 1_555 . 1_555 N O9 C4 C3 125.4(10) 1_555 . 1_555 N O10 C4 C3 113.6(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 Mg1 O2 2.030(9) . 2_545 N Mg1 O3 2.116(10) . 1_555 N Mg1 O4 2.020(11) . 1_555 N Mg1 N5 2.481(15) . 1_555 N Mg1 O6 2.126(10) . 1_555 N Mg1 O7 1.964(10) . 1_455 N N1 C1 1.450(7) . 1_655 N N1 C2 1.479(7) . 1_555 N N1 C3 1.485(7) . 1_555 N P1 O1 1.559(7) . 1_555 N P1 O2 1.509(6) . 1_555 N P1 O3 1.479(6) . 1_555 N P1 C1 1.809(7) . 1_555 N P2 O6 1.500(6) . 1_555 N P2 O7 1.514(7) . 1_555 N P2 O8 1.581(6) . 1_555 N P2 C2 1.812(7) . 1_555 N O1 P1 1.559(7) . 1_555 N O2 Mg1 2.030(9) . 2_555 N O2 P1 1.509(6) . 1_555 N O3 Mg1 2.116(10) . 1_555 N O3 P1 1.479(6) . 1_555 N O4 Mg1 2.020(11) . 1_555 N N5 Mg1 2.481(15) . 1_555 N O6 Mg1 2.126(10) . 1_555 N O6 P2 1.500(6) . 1_555 N O7 Mg1 1.964(10) . 1_655 N O7 P2 1.514(7) . 1_555 N O8 P2 1.581(6) . 1_555 N O9 C4 1.260(10) . 1_555 N O10 C4 1.287(10) . 1_555 N C1 N1 1.450(7) . 1_455 N C1 P1 1.809(7) . 1_555 N C2 N1 1.479(7) . 1_555 N C2 P2 1.812(7) . 1_555 N C3 N1 1.485(7) . 1_555 N C3 C4 1.498(8) . 1_555 N C4 O9 1.260(10) . 1_555 N C4 O10 1.287(10) . 1_555 N C4 C3 1.498(8) . 1_555 N