#------------------------------------------------------------------------------ #$Date: 2025-07-01 16:07:37 +0300 (Tue, 01 Jul 2025) $ #$Revision: 1365 $ #$URL: svn://localhost/testcod/cif/4/30/00/4300055.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_4300055 loop_ _publ_author_name 'Colodrero, Rosario M. P.' 'Angeli, Giasemi K.' 'Bazaga-Garcia, Montse' 'Olivera-Pastor, Pascual' 'Villemin, Didier' 'Losilla, Enrique R.' 'Martos, Estefania Q.' 'Hix, Gary B.' 'Aranda, Miguel A. G.' 'Demadis, Konstantinos D.' 'Cabeza, Aurelio' _publ_section_title ; Structural Variability in Multifunctional Metal Xylenediaminetetraphosphonate Hybrids ; _journal_issue 15 _journal_name_full 'Inorganic Chemistry' _journal_page_first 8770 _journal_page_last 8783 _journal_paper_doi 10.1021/ic400951s _journal_volume 52 _journal_year 2013 _chemical_formula_sum 'C12 Mg N2 O13 P4' _chemical_formula_weight 528.33 _space_group_IT_number 62 _space_group_name_Hall '-P 2bc 2a' _space_group_name_H-M_alt 'P m n b' _symmetry_cell_setting orthorhombic _symmetry_Int_Tables_number 62 _symmetry_space_group_name_H-M 'P m n b' _audit_creation_date 2013-04-03T14:24 _audit_creation_method 'from EXP file using GSAS2CIF' _audit_update_record ' 2013-04-03T14:24 Initial CIF as created by GSAS2CIF' _cell_angle_alpha 90.0 _cell_angle_beta 90.0 _cell_angle_gamma 90.0 _cell_formula_units_Z 4 _cell_length_a 22.2825(7) _cell_length_b 10.0310(4) _cell_length_c 8.55695(30) _cell_measurement_temperature 293 _cell_volume 1912.61(12) _computing_structure_refinement GSAS _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 2013-04-03T14:24|MG12-3|Mg12.3|X'PERT _pd_calc_method 'Rietveld Refinement' _pd_instr_location ' ?' _pd_meas_2theta_range_inc 0.002 _pd_meas_2theta_range_max 30.956001 _pd_meas_2theta_range_min 0.002 _pd_phase_name Mg-(m-H6L) _pd_proc_2theta_range_inc 0.002 _pd_proc_2theta_range_max 30.950001 _pd_proc_2theta_range_min -0.004 _pd_proc_info_datetime 2013-04-03T14:24:12 _pd_proc_info_excluded_regions ' ?' _pd_proc_ls_background_function ; GSAS Background function number 1 with 8 terms. Shifted Chebyshev function of 1st kind 1: 150.396 2: -18.9268 3: -17.8804 4: 30.9120 5: -21.7325 6: 2.34702 7: 4.36267 8: -7.87177 ; _pd_proc_ls_peak_cutoff 0.00500 _pd_proc_ls_pref_orient_corr ; March-Dollase AXIS 1 Ratio= 0.99283 h= 1.000 k= 0.000 l= 0.000 Prefered orientation correction range: Min= 0.98927, Max= 1.02181 ; _pd_proc_ls_profile_function ; CW Profile function number 3 with 19 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. #1(GU) = 0.000 #2(GV) = 0.000 #3(GW) = 0.166 #4(GP) = 0.000 #5(LX) = 0.062 #6(LY) = 42.957 #7(S/L) = 0.0020 #8(H/L) = 0.0016 #9(trns) = 0.00 #10(shft)= 0.0000 #11(stec)= 0.00 #12(ptec)= 0.00 #13(sfec)= 0.00 #14(L11) = 0.000 #15(L22) = 0.000 #16(L33) = 0.000 #17(L12) = 0.000 #18(L13) = 0.000 #19(L23) = 0.000 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 0.0599 _pd_proc_ls_prof_wR_expected 0.0414 _pd_proc_ls_prof_wR_factor 0.0771 _pd_spec_mounting ' ?' _refine_ls_goodness_of_fit_all 1.98 _refine_ls_matrix_type full _refine_ls_number_parameters 64 _refine_ls_number_restraints 37 _refine_ls_R_Fsqd_factor 0.08241 _refine_ls_shift/su_max 0.05 _refine_ls_shift/su_mean 0.01 _reflns_d_resolution_high 1.379 _reflns_d_resolution_low 6.510 _reflns_limit_h_max 16 _reflns_limit_h_min 0 _reflns_limit_k_max 7 _reflns_limit_k_min 0 _reflns_limit_l_max 6 _reflns_limit_l_min 0 _reflns_number_total 399 _cod_data_source_file ic400951s_si_002.cif _cod_data_source_block Mg-(m-H6L)_publ _cod_original_cell_volume 1912.61(16) _cod_database_code 4300055 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 -x+1/2,+y,+z 3 +x+1/2,-y+1/2,+z+1/2 4 -x,-y+1/2,+z+1/2 -1 -x,-y,-z -2 +x+1/2,-y,-z -3 -x+1/2,+y+1/2,-z+1/2 -4 +x,+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 0.5 0.5 0.0 1.0 Uiso 0.015 4 P P1 0.47749(17) 0.2948(4) 0.3110(5) 1.0 Uiso 0.015 8 P P2 0.64135(18) 0.4074(4) 0.1303(5) 1.0 Uiso 0.015 8 O O1 0.47817(32) 0.3423(7) 0.1406(6) 1.0 Uiso 0.015 8 O O2 0.48271(30) 0.1444(4) 0.3183(8) 1.0 Uiso 0.015 8 O O3 0.41827(26) 0.3390(7) 0.3937(9) 1.0 Uiso 0.015 8 C C1 0.53865(25) 0.3770(7) 0.4124(10) 1.0 Uiso 0.015 8 O O4 0.69261(24) 0.4908(6) 0.2059(7) 1.0 Uiso 0.015 8 O O5 0.66356(31) 0.3275(6) -0.0137(6) 1.0 Uiso 0.015 8 O O6 0.58853(26) 0.4984(6) 0.0944(9) 1.0 Uiso 0.015 8 C C2 0.6197(4) 0.2738(6) 0.2641(7) 1.0 Uiso 0.015 8 N N1 0.59644(26) 0.3027(7) 0.4237(7) 1.0 Uiso 0.015 8 C C3 0.64056(32) 0.3726(8) 0.5257(10) 1.0 Uiso 0.015 8 C C4 0.69592(9) 0.2871(8) 0.5499(15) 1.0 Uiso 0.015 8 C C5 0.75 0.3483(12) 0.5138(22) 1.0 Uiso 0.015 4 C C6 0.69585(9) 0.1618(9) 0.6219(16) 1.0 Uiso 0.015 8 C C7 0.75 0.1035(12) 0.6683(18) 1.0 Uiso 0.015 4 O Ow1 0.75 0.1822(12) 0.0486(13) 1.0 Uiso 0.015 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 -0.004 0.006 5.42040 2.82750 2.17350 79.2611 1.22690 0.38080 2.30730 7.19370 0.85840 International_Tables_Vol_C 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 O 52.0 -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 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 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 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 . -1_665 N O1 Mg O2 86.98(25) 1_555 . 4_654 N O1 Mg O2 93.02(25) 1_555 . -4_566 N O1 Mg O6 89.50(24) 1_555 . 1_555 N O1 Mg O6 90.50(24) 1_555 . -1_665 N O1 Mg O2 93.02(25) -1_665 . 4_654 N O1 Mg O2 86.98(25) -1_665 . -4_566 N O1 Mg O6 90.50(24) -1_665 . 1_555 N O1 Mg O6 89.50(24) -1_665 . -1_665 N O2 Mg O2 180.0 4_654 . -4_566 N O2 Mg O6 95.89(22) 4_654 . 1_555 N O2 Mg O6 84.11(22) 4_654 . -1_665 N O2 Mg O6 84.11(22) -4_566 . 1_555 N O2 Mg O6 95.89(22) -4_566 . -1_665 N O6 Mg O6 180.0 1_555 . -1_665 N O1 P1 O2 110.4(4) 1_555 . 1_555 N O1 P1 O3 110.5(4) 1_555 . 1_555 N O1 P1 C1 107.8(4) 1_555 . 1_555 N O2 P1 O3 109.2(4) 1_555 . 1_555 N O2 P1 C1 112.05(34) 1_555 . 1_555 N O3 P1 C1 106.8(4) 1_555 . 1_555 N O4 P2 O5 111.9(4) 1_555 . 1_555 N O4 P2 O6 109.2(4) 1_555 . 1_555 N O4 P2 C2 109.1(4) 1_555 . 1_555 N O5 P2 O6 113.4(4) 1_555 . 1_555 N O5 P2 C2 101.68(34) 1_555 . 1_555 N O6 P2 C2 111.3(4) 1_555 . 1_555 N Mg O1 P1 143.3(5) 1_555 . 1_555 N Mg O2 P1 135.4(4) 4_655 . 1_555 N P1 C1 N1 116.9(4) 1_555 . 1_555 N Mg O6 P2 142.9(5) 1_555 . 1_555 N P2 C2 N1 121.6(4) 1_555 . 1_555 N C1 N1 C2 109.8(5) 1_555 . 1_555 N C1 N1 C3 111.9(5) 1_555 . 1_555 N C2 N1 C3 113.5(5) 1_555 . 1_555 N N1 C3 C4 110.5(5) 1_555 . 1_555 N C3 C4 C5 115.2(6) 1_555 . 1_555 N C3 C4 C6 124.5(5) 1_555 . 1_555 N C5 C4 C6 119.74(33) 1_555 . 1_555 N C4 C5 C4 120.6(5) 1_555 . 2_655 N C4 C6 C7 119.9(4) 1_555 . 1_555 N C6 C7 C6 119.3(5) 1_555 . 2_655 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 2.046(6) . 1_555 N Mg O1 2.046(6) . -1_665 N Mg O2 2.159(6) . 4_654 N Mg O2 2.159(6) . -4_555 N Mg O6 2.132(6) . 1_555 N Mg O6 2.132(6) . -1_665 N P1 O1 1.5343(35) . 1_555 N P1 O2 1.5143(35) . 1_555 N P1 O3 1.562(4) . 1_555 N P1 C1 1.814(4) . 1_555 N P2 O4 1.556(4) . 1_555 N P2 O5 1.551(4) . 1_555 N P2 O6 1.520(4) . 1_555 N P2 C2 1.827(4) . 1_555 N O1 Mg 2.046(6) . 1_555 N O1 P1 1.5343(35) . 1_555 N O2 Mg 2.159(6) . 4_655 N O2 P1 1.5143(35) . 1_555 N O3 P1 1.562(4) . 1_555 N C1 P1 1.814(4) . 1_555 N C1 N1 1.491(4) . 1_555 N O4 P2 1.556(4) . 1_555 N O5 P2 1.551(4) . 1_555 N O6 Mg 2.132(6) . 1_555 N O6 P2 1.520(4) . 1_555 N C2 P2 1.827(4) . 1_555 N C2 N1 1.489(4) . 1_555 N N1 C1 1.491(4) . 1_555 N N1 C2 1.489(4) . 1_555 N N1 C3 1.490(4) . 1_555 N C3 N1 1.490(4) . 1_555 N C3 C4 1.516(4) . 1_555 N C4 C3 1.516(4) . 1_555 N C4 C5 1.3870(34) . 1_555 N C4 C6 1.401(4) . 1_555 N C5 C4 1.3870(34) . 1_555 N C5 C4 1.3870(34) . 2_655 N C6 C4 1.401(4) . 1_555 N C6 C7 1.3980(34) . 1_555 N C7 C6 1.3980(34) . 1_555 N C7 C6 1.3980(34) . 2_655 N