#------------------------------------------------------------------------------ #$Date: 2025-07-01 16:07:37 +0300 (Tue, 01 Jul 2025) $ #$Revision: 1365 $ #$URL: svn://localhost/testcod/cif/4/30/00/4300053.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_4300053 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 O16 P4' _chemical_formula_weight 610.96 _space_group_IT_number 2 _space_group_name_Hall '-P 1' _space_group_name_H-M_alt 'P -1' _symmetry_cell_setting triclinic _symmetry_Int_Tables_number 2 _symmetry_space_group_name_H-M 'P -1' _audit_creation_date 2013-02-21T16:35 _audit_creation_method 'from EXP file using GSAS2CIF' _audit_update_record ' 2013-02-21T16:35 Initial CIF as created by GSAS2CIF' _cell_angle_alpha 86.949(11) _cell_angle_beta 81.250(13) _cell_angle_gamma 73.514(7) _cell_formula_units_Z 1 _cell_length_a 6.9303(12) _cell_length_b 7.5793(8) _cell_length_c 10.6441(15) _cell_measurement_temperature 293 _cell_volume 529.85(13) _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 2013-02-21T16:35|Co-(p-H6L)|A._Cabeza|X'PERT_PRO _pd_calc_method 'Rietveld Refinement' _pd_instr_location ' ?' _pd_meas_2theta_range_inc 0.017 _pd_meas_2theta_range_max 54.9884 _pd_meas_2theta_range_min 4.0054 _pd_phase_name Co-(p-H6L) _pd_proc_2theta_range_inc 0.017 _pd_proc_2theta_range_max 54.99838 _pd_proc_2theta_range_min 4.01539 _pd_proc_info_datetime 2013-02-21T16:35:45 _pd_proc_info_excluded_regions ' ?' _pd_proc_ls_background_function ; GSAS Background function number 7 with 36 terms. Linear interpolation 1: 1788.71 2: 1935.85 3: 1994.19 4: 1857.07 5: 1894.31 6: 1779.25 7: 1563.92 8: 1477.65 9: 1537.91 10: 1369.29 11: 1343.86 12: 1839.44 13: 1350.18 14: 1436.86 15: 853.350 16: 1442.89 17: 1406.67 18: 1242.18 19: 1432.74 20: 1317.09 21: 1207.16 22: 1119.39 23: 1397.66 24: 1317.34 25: 1220.01 26: 1244.09 27: 1125.47 28: 1264.72 29: 1033.90 30: 1184.94 31: 1284.16 32: 1083.41 33: 1119.62 34: 1129.06 35: 1187.46 36: 1060.37 ; _pd_proc_ls_peak_cutoff 0.00500 _pd_proc_ls_pref_orient_corr ; March-Dollase AXIS 1 Ratio= 1.02959 h= 0.000 k= 0.000 l= 1.000 Prefered orientation correction range: Min= 0.91625, Max= 1.04470 ; _pd_proc_ls_profile_function ; CW Profile function number 4 with 27 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) = 0.506 #4(GP) = 0.000 #5(LX) = 2.480 #6(ptec) = 0.00 #7(trns) = 0.00 #8(shft) = 0.0000 #9(sfec) = 0.00 #10(S/L) = 0.0155 #11(H/L) = 0.0160 #12(eta) = 0.9357 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 0.0407 _pd_proc_ls_prof_wR_expected 0.0238 _pd_proc_ls_prof_wR_factor 0.0555 _pd_spec_mounting ' ?' _refine_ls_goodness_of_fit_all 2.53 _refine_ls_matrix_type full _refine_ls_number_parameters 110 _refine_ls_number_restraints 50 _refine_ls_R_Fsqd_factor 0.04621 _refine_ls_shift/su_max 0.08 _refine_ls_shift/su_mean 0.02 _reflns_d_resolution_high 1.671 _reflns_d_resolution_low 10.520 _reflns_limit_h_max 4 _reflns_limit_h_min 0 _reflns_limit_k_max 4 _reflns_limit_k_min -4 _reflns_limit_l_max 6 _reflns_limit_l_min -6 _reflns_number_total 236 _cod_data_source_file ic400951s_si_002.cif _cod_data_source_block Co-(p-H6L)_publ _cod_original_cell_volume 529.85(18) _cod_original_formula_sum 'C12 Co1 N2 O16 P4' _cod_database_code 4300053 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z -1 -x,-y,-z 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 0.5 0.0 0.0 1.0 Uiso 0.015 1 P P1 0.6858(14) 0.3646(16) 0.1005(11) 1.0 Uiso 0.015 2 P P2 0.4343(19) 0.0137(12) 0.3196(11) 1.0 Uiso 0.015 2 O O1 0.614(4) 0.2318(27) 0.0266(17) 1.0 Uiso 0.015 2 O O2 0.5020(24) 0.5113(25) 0.1703(20) 1.0 Uiso 0.015 2 O O3 0.8120(12) 0.4594(16) 0.0048(14) 1.0 Uiso 0.015 2 C C1 0.8354(20) 0.235(4) 0.2172(16) 1.0 Uiso 0.015 2 O O4 0.4498(32) -0.0298(34) 0.1791(12) 1.0 Uiso 0.015 2 O O5 0.2115(24) 0.0526(27) 0.3823(19) 1.0 Uiso 0.015 2 O O6 0.570(4) 0.8518(22) 0.3856(26) 1.0 Uiso 0.015 2 C C2 0.5110(23) 0.2183(18) 0.3321(20) 1.0 Uiso 0.015 2 O Ow1 0.8141(20) 0.8314(17) 0.0385(27) 1.0 Uiso 0.015 2 N N 0.7236(23) 0.2154(21) 0.3485(12) 1.0 Uiso 0.015 2 C C3 0.7030(28) 0.3857(28) 0.4217(32) 1.0 Uiso 0.015 2 C C4 0.8882(25) 0.3805(23) 0.4795(20) 1.0 Uiso 0.015 2 C c5 0.059(4) 0.388(4) 0.3937(22) 1.0 Uiso 0.015 2 C C6 -0.1554(31) 0.478(4) 0.5930(15) 1.0 Uiso 0.015 2 O Ow2 0.1467(23) 0.7801(26) 0.1990(21) 1.0 Uiso 0.015 2 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 1.0 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 4.0 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 16.0 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 2.0 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 O4 Co O4 180.0 1_555 . -1_655 N O1 P1 O2 110.8(7) 1_555 . 1_555 N O1 P1 O3 107.7(7) 1_555 . 1_555 N O1 P1 C1 109.1(7) 1_555 . 1_555 N O2 P1 O3 109.6(7) 1_555 . 1_555 N O2 P1 C1 108.6(6) 1_555 . 1_555 N O3 P1 C1 111.1(6) 1_555 . 1_555 N O4 P2 O5 109.4(7) 1_555 . 1_555 N O4 P2 O6 109.7(7) 1_555 . 1_545 N O4 P2 C2 109.2(6) 1_555 . 1_555 N O5 P2 O6 110.7(7) 1_555 . 1_545 N O5 P2 C2 107.5(7) 1_555 . 1_555 N O6 P2 C2 110.4(6) 1_545 . 1_555 N P1 C1 N 117.0(7) 1_555 . 1_555 N Co O4 P2 158.1(13) 1_555 . 1_555 N P2 C2 N 123.2(8) 1_555 . 1_555 N C1 N C2 107.0(7) 1_555 . 1_555 N C1 N C3 107.8(8) 1_555 . 1_555 N C2 N C3 105.9(7) 1_555 . 1_555 N N C3 C4 113.5(8) 1_555 . 1_555 N C3 C4 c5 115.5(9) 1_555 . 1_655 N C3 C4 C6 113.3(8) 1_555 . 1_655 N c5 C4 C6 119.22(31) 1_655 . 1_655 N C4 c5 C6 119.5(4) 1_455 . -1_566 N C4 C6 c5 119.64(35) 1_455 . -1_566 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 2.166(11) . 1_555 N Co O1 2.166(11) . -1_655 N Co O4 1.898(14) . 1_555 N Co O4 1.898(14) . -1_655 N Co Ow1 2.276(11) . 1_545 N Co Ow1 2.276(11) . -1_665 N P1 O1 1.541(5) . 1_555 N P1 O2 1.552(5) . 1_555 N P1 O3 1.525(5) . 1_555 N P1 C1 1.807(5) . 1_555 N P2 O4 1.530(5) . 1_555 N P2 O5 1.538(5) . 1_555 N P2 O6 1.529(5) . 1_545 N P2 C2 1.793(5) . 1_555 N O1 Co 2.166(11) . 1_555 N O1 P1 1.541(5) . 1_555 N O1 O2 2.546(10) . 1_555 N O1 O2 2.832(25) . -1_665 N O1 O3 2.476(10) . 1_555 N O1 O4 2.868(26) . 1_555 N O1 O4 2.891(18) . -1_655 N O1 Ow1 2.962(25) . 1_545 N O1 Ow2 2.694(11) . -1_665 N O2 P1 1.552(5) . 1_555 N O2 O1 2.546(10) . 1_555 N O2 O1 2.832(25) . -1_665 N O2 O3 2.514(10) . 1_555 N O2 Ow2 2.701(10) . 1_555 N O3 P1 1.525(5) . 1_555 N O3 O1 2.476(10) . 1_555 N O3 O2 2.514(10) . 1_555 N O3 O3 2.828(11) . -1_765 N O3 Ow1 2.865(11) . 1_555 N O3 Ow1 2.878(14) . -1_765 N O3 Ow2 2.832(15) . -1_665 N C1 P1 1.807(5) . 1_555 N C1 N 1.513(5) . 1_555 N O4 Co 1.898(14) . 1_555 N O4 P2 1.530(5) . 1_555 N O4 O1 2.868(26) . 1_555 N O4 O1 2.891(18) . -1_655 N O4 O5 2.504(10) . 1_555 N O4 O6 2.501(10) . 1_545 N O4 Ow1 2.689(6) . 1_545 N O4 Ow2 2.843(11) . 1_545 N O5 P2 1.538(5) . 1_555 N O5 O4 2.504(10) . 1_555 N O5 O6 2.523(10) . 1_545 N O5 c5 2.460(33) . 1_555 N O6 P2 1.529(5) . 1_565 N O6 O4 2.501(10) . 1_565 N O6 O5 2.523(10) . 1_565 N C2 P2 1.793(5) . 1_555 N C2 N 1.504(6) . 1_555 N Ow1 Co 2.276(11) . 1_565 N Ow1 O1 2.962(25) . 1_565 N Ow1 O3 2.865(11) . 1_555 N Ow1 O3 2.878(14) . -1_765 N Ow1 O4 2.689(6) . 1_565 N N C1 1.513(5) . 1_555 N N C2 1.504(6) . 1_555 N N C3 1.504(6) . 1_555 N C3 N 1.504(6) . 1_555 N C3 C4 1.495(6) . 1_555 N C4 C3 1.495(6) . 1_555 N C4 c5 1.392(5) . 1_655 N C4 C6 1.399(5) . 1_655 N c5 O5 2.460(33) . 1_555 N c5 C4 1.392(5) . 1_455 N c5 C6 1.391(5) . -1_566 N C6 C4 1.399(5) . 1_455 N C6 c5 1.391(5) . -1_566 N Ow2 O1 2.694(11) . -1_665 N Ow2 O2 2.701(10) . 1_555 N Ow2 O3 2.832(15) . -1_665 N Ow2 O4 2.843(11) . 1_565 N