#------------------------------------------------------------------------------ #$Date: 2025-07-01 16:07:37 +0300 (Tue, 01 Jul 2025) $ #$Revision: 1365 $ #$URL: svn://localhost/testcod/cif/4/30/00/4300057.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_4300057 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 Co N2 O13 P4' _chemical_formula_weight 562.96 _space_group_IT_number 33 _space_group_name_Hall 'P -2bc 2a' _space_group_name_H-M_alt 'P 21 n b' _symmetry_cell_setting orthorhombic _symmetry_Int_Tables_number 33 _symmetry_space_group_name_H-M 'P 21 n b' _audit_creation_date 2013-03-30T10:08 _audit_creation_method 'from EXP file using GSAS2CIF' _audit_update_record ' 2013-03-30T10:08 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 22.3007(4) _cell_length_b 10.0163(4) _cell_length_c 8.60981(29) _cell_measurement_temperature 293 _cell_volume 1923.18(11) _computing_structure_refinement GSAS _diffrn_ambient_temperature 293 _diffrn_radiation_probe x-ray _diffrn_radiation_type 'Cu K\a~1~' _diffrn_radiation_wavelength 1.5406 _diffrn_source 'sealed x-ray tube' _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 2013-03-30T10:08|Co-(m-H6L)|Co-(m-H6L)|X'PERT _pd_calc_method 'Rietveld Refinement' _pd_instr_location ' ?' _pd_meas_2theta_range_inc 0.017 _pd_meas_2theta_range_max 79.9774 _pd_meas_2theta_range_min 6.0104 _pd_phase_name Co-(m-H6L) _pd_proc_2theta_range_inc 0.017 _pd_proc_2theta_range_max 79.92244 _pd_proc_2theta_range_min 5.95544 _pd_proc_info_datetime 2013-03-30T10:08:11 _pd_proc_info_excluded_regions ' ?' _pd_proc_ls_background_function ; GSAS Background function number 7 with 20 terms. Linear interpolation 1: 10726.1 2: 11568.7 3: 12502.7 4: 13694.5 5: 13364.5 6: 13325.8 7: 13213.0 8: 13040.2 9: 12997.5 10: 12811.7 11: 12862.3 12: 12791.3 13: 12797.2 14: 12789.7 15: 12761.7 16: 12735.3 17: 12679.7 18: 12619.4 19: 12678.4 20: 12554.2 ; _pd_proc_ls_peak_cutoff 0.00200 _pd_proc_ls_pref_orient_corr ; March-Dollase AXIS 1 Ratio= 0.86918 h= 1.000 k= 0.000 l= 0.000 Prefered orientation correction range: Min= 0.81033, Max= 1.52293 ; _pd_proc_ls_profile_function ; CW Profile function number 4 with 18 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) = 5.631 #4(GP) = 0.000 #5(LX) = 1.264 #6(ptec) = 0.00 #7(trns) = 0.00 #8(shft) = 0.0000 #9(sfec) = 0.00 #10(S/L) = 0.0213 #11(H/L) = 0.0207 #12(eta) = 1.0000 #13(S400 ) = 9.7E-06 #14(S040 ) = 2.6E-01 #15(S004 ) = 3.8E-01 #16(S220 ) = 1.6E-02 #17(S202 ) = 1.5E-02 #18(S022 ) = -1.2E-01 Peak tails are ignored where the intensity is below 0.0020 times the peak Aniso. broadening axis 0.0 0.0 1.0 ; _pd_proc_ls_prof_R_factor 0.0116 _pd_proc_ls_prof_wR_expected 0.0086 _pd_proc_ls_prof_wR_factor 0.0172 _pd_spec_mounting ' ?' _refine_ls_goodness_of_fit_all 2.19 _refine_ls_matrix_type full _refine_ls_number_parameters 128 _refine_ls_number_restraints 79 _refine_ls_R_Fsqd_factor 0.09821 _refine_ls_shift/su_max 0.09 _refine_ls_shift/su_mean 0.01 _reflns_d_resolution_high 1.200 _reflns_d_resolution_low 11.150 _reflns_limit_h_max 18 _reflns_limit_h_min 0 _reflns_limit_k_max 8 _reflns_limit_k_min 0 _reflns_limit_l_max 7 _reflns_limit_l_min 0 _reflns_number_total 601 _cod_data_source_file ic400951s_si_002.cif _cod_data_source_block Co-(m-H6L) _cod_original_cell_volume 1923.17(9) _cod_database_code 4300057 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 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 Co Co 0.4993(11) 0.5026(31) 0.0042(21) 1.0 Uiso 0.015 4 P P1 0.4738(6) 0.2960(27) 0.3094(22) 1.0 Uiso 0.015 4 P P2 0.6442(7) 0.3846(16) 0.1094(21) 1.0 Uiso 0.015 4 O O1 0.4756(20) 0.3387(34) 0.1385(23) 1.0 Uiso 0.015 4 O O2 0.4797(16) 0.1436(27) 0.317(5) 1.0 Uiso 0.015 4 O O3 0.4156(6) 0.344(5) 0.389(5) 1.0 Uiso 0.015 4 C C1 0.5362(7) 0.374(4) 0.410(5) 1.0 Uiso 0.015 4 O O4 0.6966(11) 0.4602(33) 0.189(4) 1.0 Uiso 0.015 4 O O5 0.6659(11) 0.3053(24) -0.0336(24) 1.0 Uiso 0.015 4 O O6 0.5958(13) 0.4851(25) 0.0604(30) 1.0 Uiso 0.015 4 C C2 0.6146(13) 0.2688(21) 0.2501(30) 1.0 Uiso 0.015 4 N N1 0.5961(6) 0.3081(33) 0.4087(25) 1.0 Uiso 0.015 4 C C3 0.6417(10) 0.377(5) 0.505(4) 1.0 Uiso 0.015 4 C C4 0.6942(20) 0.289(7) 0.542(9) 1.0 Uiso 0.015 4 C C5 0.748(4) 0.3594(16) 0.5348(32) 1.0 Uiso 0.015 4 C C6 0.6946(29) 0.177(8) 0.639(9) 1.0 Uiso 0.015 4 C C7 0.748(5) 0.1086(23) 0.674(4) 1.0 Uiso 0.015 4 C C8 -0.6981(29) -0.168(8) -0.624(9) 1.0 Uiso 0.015 4 C C9 -0.6977(19) -0.291(8) -0.547(9) 1.0 Uiso 0.015 4 C C10 -0.6402(10) -0.370(5) -0.541(4) 1.0 Uiso 0.015 4 N N2 -0.5970(5) -0.3095(31) -0.4312(27) 1.0 Uiso 0.015 4 P P3 -0.4761(6) -0.3008(27) -0.3224(22) 1.0 Uiso 0.015 4 P P4 -0.6421(7) -0.4173(16) -0.1444(21) 1.0 Uiso 0.015 4 O O7 -0.4780(20) -0.3398(30) -0.1505(22) 1.0 Uiso 0.015 4 O O8 -0.4818(15) -0.1485(27) -0.334(5) 1.0 Uiso 0.015 4 O O9 -0.4181(7) -0.351(5) -0.400(5) 1.0 Uiso 0.015 4 C C11 -0.5383(7) -0.380(4) -0.423(4) 1.0 Uiso 0.015 4 O O10 -0.6954(11) -0.4912(29) -0.2212(34) 1.0 Uiso 0.015 4 O O11 -0.6591(13) -0.3582(27) 0.0149(23) 1.0 Uiso 0.015 4 O O12 -0.5884(11) -0.5125(22) -0.1270(30) 1.0 Uiso 0.015 4 C C12 -0.6214(12) -0.2825(18) -0.2735(31) 1.0 Uiso 0.015 4 O Ow1 0.7621(11) 0.1652(23) 0.0331(31) 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 Co 4.0 0.000 0.000 12.2841 4.27910 7.34090 0.27840 4.00340 13.5359 2.34880 71.1692 1.01180 International_Tables_Vol_C P 16.0 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 48.0 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 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 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 Co O2 94.0(14) 1_555 . 4_555 N O1 Co O7 175.0(18) 1_555 . 1_665 N O2 Co O7 90.5(18) 4_555 . 1_665 N O1 P1 O2 108.5(6) 1_555 . 1_555 N O1 P1 O3 111.1(6) 1_555 . 1_555 N O1 P1 C1 108.4(6) 1_555 . 1_555 N O2 P1 O3 111.2(6) 1_555 . 1_555 N O2 P1 C1 110.1(6) 1_555 . 1_555 N O3 P1 C1 107.5(6) 1_555 . 1_555 N O4 P2 O5 111.6(6) 1_555 . 1_555 N O4 P2 O6 109.3(6) 1_555 . 1_555 N O4 P2 C2 107.1(6) 1_555 . 1_555 N O5 P2 O6 109.8(6) 1_555 . 1_555 N O5 P2 C2 108.6(6) 1_555 . 1_555 N O6 P2 C2 110.4(6) 1_555 . 1_555 N Co O1 P1 139.6(19) 1_555 . 1_555 N Co O2 P1 135.0(24) 4_545 . 1_555 N P1 C1 N1 119.4(7) 1_555 . 1_555 N P2 C2 N1 123.4(7) 1_555 . 1_555 N C1 N1 C2 111.9(7) 1_555 . 1_555 N C1 N1 C3 113.8(7) 1_555 . 1_555 N C2 N1 C3 116.6(8) 1_555 . 1_555 N N1 C3 C4 112.2(7) 1_555 . 1_555 N C3 C4 C5 111(6) 1_555 . 1_555 N C3 C4 C6 127(7) 1_555 . 1_555 N C5 C4 C6 115.3(10) 1_555 . 1_555 N C4 C5 C9 119.7(6) 1_555 . 2_655 N C4 C6 C7 121.2(7) 1_555 . 1_555 N C6 C7 C8 117.2(5) 1_555 . 2_655 N C7 C8 C9 121.4(5) 2_355 . 1_555 N C5 C9 C8 117.5(8) 2_355 . 1_555 N C5 C9 C10 119(6) 2_355 . 1_555 N C8 C9 C10 119(8) 1_555 . 1_555 N C9 C10 N2 111.0(7) 1_555 . 1_555 N C10 N2 C11 114.0(7) 1_555 . 1_555 N C10 N2 C12 114.9(7) 1_555 . 1_555 N C11 N2 C12 111.3(7) 1_555 . 1_555 N O7 P3 O8 108.4(6) 1_555 . 1_555 N O7 P3 O9 111.2(6) 1_555 . 1_555 N O7 P3 C11 109.1(6) 1_555 . 1_555 N O8 P3 O9 111.3(6) 1_555 . 1_555 N O8 P3 C11 109.9(6) 1_555 . 1_555 N O9 P3 C11 107.0(5) 1_555 . 1_555 N O10 P4 O11 112.0(6) 1_555 . 1_555 N O10 P4 O12 110.1(6) 1_555 . 1_555 N O10 P4 C12 106.9(6) 1_555 . 1_555 N O11 P4 O12 110.0(6) 1_555 . 1_555 N O11 P4 C12 108.8(6) 1_555 . 1_555 N O12 P4 C12 108.9(6) 1_555 . 1_555 N Co O7 P3 143.3(18) 1_445 . 1_555 N N2 C11 P3 119.1(7) 1_555 . 1_555 N N2 C12 P4 121.2(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 Co O1 2.077(18) . 1_555 N Co O2 2.134(18) . 4_555 N Co O6 2.213(18) . 1_555 N Co O7 2.126(18) . 1_665 N Co O8 2.148(18) . 4_654 N Co O12 2.264(19) . 1_665 N P1 O1 1.532(5) . 1_555 N P1 O2 1.534(5) . 1_555 N P1 O3 1.543(5) . 1_555 N P1 C1 1.816(4) . 1_555 N P2 O4 1.550(5) . 1_555 N P2 O5 1.543(4) . 1_555 N P2 O6 1.535(5) . 1_555 N P2 C2 1.803(5) . 1_555 N O1 Co 2.077(18) . 1_555 N O1 P1 1.532(5) . 1_555 N O2 Co 2.134(18) . 4_545 N O2 P1 1.534(5) . 1_555 N O3 P1 1.543(5) . 1_555 N C1 P1 1.816(4) . 1_555 N C1 N1 1.492(5) . 1_555 N O4 P2 1.550(5) . 1_555 N O5 P2 1.543(4) . 1_555 N O6 Co 2.213(18) . 1_555 N O6 P2 1.535(5) . 1_555 N C2 P2 1.803(5) . 1_555 N C2 N1 1.480(5) . 1_555 N N1 C1 1.492(5) . 1_555 N N1 C2 1.480(5) . 1_555 N N1 C3 1.481(5) . 1_555 N C3 N1 1.481(5) . 1_555 N C3 C4 1.504(5) . 1_555 N C4 C3 1.504(5) . 1_555 N C4 C5 1.395(5) . 1_555 N C4 C6 1.403(5) . 1_555 N C5 C4 1.395(5) . 1_555 N C5 C9 1.394(5) . 2_655 N C6 C4 1.403(5) . 1_555 N C6 C7 1.405(5) . 1_555 N C7 C6 1.405(5) . 1_555 N C7 C8 1.404(5) . 2_655 N C8 C7 1.404(5) . 2_355 N C8 C9 1.402(5) . 1_555 N C9 C5 1.394(5) . 2_355 N C9 C8 1.402(5) . 1_555 N C9 C10 1.507(5) . 1_555 N C10 C9 1.507(5) . 1_555 N C10 N2 1.483(5) . 1_555 N N2 C10 1.483(5) . 1_555 N N2 C11 1.490(5) . 1_555 N N2 C12 1.487(5) . 1_555 N P3 O7 1.531(5) . 1_555 N P3 O8 1.534(5) . 1_555 N P3 O9 1.543(5) . 1_555 N P3 C11 1.816(4) . 1_555 N P4 O10 1.549(4) . 1_555 N P4 O11 1.541(4) . 1_555 N P4 O12 1.537(4) . 1_555 N P4 C12 1.809(5) . 1_555 N O7 Co 2.126(18) . 1_445 N O7 P3 1.531(5) . 1_555 N O8 Co 2.148(18) . 4_444 N O8 P3 1.534(5) . 1_555 N O9 P3 1.543(5) . 1_555 N C11 N2 1.490(5) . 1_555 N C11 P3 1.816(4) . 1_555 N O10 P4 1.549(4) . 1_555 N O11 P4 1.541(4) . 1_555 N O12 Co 2.264(19) . 1_445 N O12 P4 1.537(4) . 1_555 N C12 N2 1.487(5) . 1_555 N C12 P4 1.809(5) . 1_555 N