#------------------------------------------------------------------------------ #$Date: 2025-07-01 14:17:52 +0300 (Tue, 01 Jul 2025) $ #$Revision: 1215 $ #$URL: svn://localhost/testcod/cif/4/30/00/4300014.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_4300014 loop_ _publ_author_name 'G\'omez-Alc\'antara, M. Mar' 'Cabeza, Aurelio' 'Mart\'inez-Lara, Mar\'ia' 'Aranda, Miguel A. G.' 'Suau, Rafael' 'Bhuvanesh, Nattamai' 'Clearfield, Abraham' _publ_section_title ; Synthesis and Characterization of a New Bisphosphonic Acid and Several Metal Hybrids Derivatives ; _journal_issue 17 _journal_name_full 'Inorganic Chemistry' _journal_page_first 5283 _journal_page_last 5293 _journal_paper_doi 10.1021/ic049453l _journal_volume 43 _journal_year 2004 _chemical_formula_sum 'C12 O7 P2 Zn' _chemical_formula_weight 383.45 _space_group_IT_number 4 _space_group_name_Hall 'P 2c' _space_group_name_H-M_alt 'P 1 1 21' _symmetry_cell_setting monoclinic _symmetry_space_group_name_H-M 'P 1 1 21' _audit_creation_date 2004-04-02T12:10 _audit_creation_method 'from EXP file using GSAS2CIF' _audit_update_record ' 2004-04-02T12:10 Initial CIF as created by GSAS2CIF' _cell_angle_alpha 90.0 _cell_angle_beta 90.0 _cell_angle_gamma 91.946(7) _cell_formula_units_Z 4 _cell_length_a 9.4993(9) _cell_length_b 5.0445(5) _cell_length_c 29.1309(23) _cell_volume 1395.1(2) _computing_structure_refinement GSAS _diffrn_radiation_polarisn_ratio 0.58 _diffrn_radiation_probe x-ray _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 2004-04-02T12:10|ZNP2O7C12H10|M._A._G._Aranda|Siemens_D-5000 _pd_calc_method 'Rietveld Refinement' _pd_instr_location ' ?' _pd_meas_2theta_range_inc 0.02 _pd_meas_2theta_range_max 80.0 _pd_meas_2theta_range_min 14.0 _pd_phase_name ZnP2O7C12H10 _pd_proc_2theta_range_inc 0.02 _pd_proc_2theta_range_max 79.89661 _pd_proc_2theta_range_min 13.89662 _pd_proc_info_datetime 2004-04-02T12:10:14 _pd_proc_info_excluded_regions ' ?' _pd_proc_ls_background_function ; GSAS Background function number 7 with 36 terms. Linear interpolation 1: 896.936 2: 1166.46 3: 602.190 4: 2113.86 5: 1667.67 6: 1520.29 7: 2015.86 8: 2170.05 9: 1608.14 10: 2059.98 11: 1372.44 12: 1348.31 13: 1443.67 14: 705.848 15: 1500.28 16: 468.680 17: 1257.88 18: 1087.77 19: 505.319 20: 841.664 21: 690.314 22: 741.909 23: 776.145 24: 602.775 25: 711.479 26: 750.480 27: 415.616 28: 450.688 29: 738.341 30: 745.809 31: 478.399 32: 568.069 33: 602.755 34: 441.833 35: 496.607 36: 484.914 ; _pd_proc_ls_peak_cutoff 0.00500 _pd_proc_ls_pref_orient_corr ; March-Dollase AXIS 1 Ratio= 0.94396 h= 0.000 k= 0.000 l= 1.000 Prefered orientation correction range: Min= 0.91727, Max= 1.18852 ; _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) = 4.372 #4(GP) = 0.000 #5(LX) = 12.409 #6(LY) = 0.000 #7(S/L) = 0.0414 #8(H/L) = 0.0300 #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 0.0829 _pd_proc_ls_prof_wR_expected 0.0226 _pd_proc_ls_prof_wR_factor 0.1045 _pd_spec_mounting ' ?' _refine_ls_goodness_of_fit_all 4.85 _refine_ls_matrix_type full _refine_ls_number_parameters 175 _refine_ls_number_restraints 115 _refine_ls_R_Fsqd_factor 0.10155 _refine_ls_shift/su_max 0.80 _refine_ls_shift/su_mean 0.10 _cod_data_source_file ic049453lrom20040428_052344.cif _cod_data_source_block ZnP2O7C12H10_publ _cod_original_cell_volume 1395.11633 _cod_database_code 4300014 _gsas_exptl_extinct_corr_t_min 1.00000 _gsas_exptl_extinct_corr_t_max 1.00000 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 -x,-y,+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 ZN zn1 0.2103(14) 0.1309(26) -0.02711 1.0 Uiso 0.01 2 P P1 0.4236(24) 0.607(4) -0.0751(8) 1.0 Uiso 0.01 2 P P2 -0.1338(23) 0.042(4) -0.0628(8) 1.0 Uiso 0.01 2 O O1 0.5725(29) 0.711(7) -0.0611(14) 1.0 Uiso 0.01 2 O O2 0.384(4) 0.349(6) -0.0493(13) 1.0 Uiso 0.01 2 O O3 0.313(4) 0.820(7) -0.0654(13) 1.0 Uiso 0.01 2 O O4 -0.2292(35) 0.283(6) -0.0665(13) 1.0 Uiso 0.01 2 O O5 -0.205(4) -0.188(6) -0.0359(10) 1.0 Uiso 0.01 2 O O6 0.0090(26) 0.126(7) -0.0405(12) 1.0 Uiso 0.01 2 C C1 0.423(5) 0.540(8) -0.1358(9) 1.0 Uiso 0.01 2 C C2 0.287(4) 0.465(12) -0.1511(17) 1.0 Uiso 0.01 2 C C3 0.280(6) 0.387(13) -0.1976(17) 1.0 Uiso 0.01 2 C C4 0.393(7) 0.250(13) -0.2159(16) 1.0 Uiso 0.01 2 C C5 0.516(6) 0.226(10) -0.1891(19) 1.0 Uiso 0.01 2 C C6 0.541(4) 0.423(12) -0.1558(14) 1.0 Uiso 0.01 2 C C7 -0.097(4) -0.072(8) -0.1211(9) 1.0 Uiso 0.01 2 C C8 -0.008(6) 0.077(10) -0.1516(12) 1.0 Uiso 0.01 2 C C9 -0.040(6) 0.068(10) -0.1986(12) 1.0 Uiso 0.01 2 C C10 -0.081(8) -0.184(13) -0.2155(11) 1.0 Uiso 0.01 2 C C11 -0.159(8) -0.355(11) -0.1865(15) 1.0 Uiso 0.01 2 C C12 -0.176(7) -0.282(10) -0.1405(14) 1.0 Uiso 0.01 2 O O7 0.558(5) 0.844(8) 0.2435(12) 1.0 Uiso 0.01 2 O O7B 0.107(6) 0.294(6) 0.2430(11) 1.0 Uiso 0.01 2 ZN zn1B -0.1643(14) -0.1594(25) 0.0335(5) 1.0 Uiso 0.01 2 P P1B -0.3864(23) -0.627(4) 0.0645(8) 1.0 Uiso 0.01 2 P P2B 0.1584(23) -0.131(4) 0.0595(7) 1.0 Uiso 0.01 2 O O1B -0.5434(26) -0.710(8) 0.0617(14) 1.0 Uiso 0.01 2 O O2B -0.343(4) -0.435(7) 0.0252(11) 1.0 Uiso 0.01 2 O O3B -0.292(4) -0.874(7) 0.0628(14) 1.0 Uiso 0.01 2 O O4B 0.2812(29) -0.289(7) 0.0400(13) 1.0 Uiso 0.01 2 O O5B 0.149(4) 0.144(5) 0.0362(9) 1.0 Uiso 0.01 2 O O6B 0.0177(24) -0.291(6) 0.0549(14) 1.0 Uiso 0.01 2 C C1B -0.355(5) -0.461(8) 0.1188(10) 1.0 Uiso 0.01 2 C C2B -0.339(7) -0.611(11) 0.1591(19) 1.0 Uiso 0.01 2 C C3B -0.409(8) -0.538(13) 0.1992(13) 1.0 Uiso 0.01 2 C C4B -0.458(7) -0.281(14) 0.2024(14) 1.0 Uiso 0.01 2 C C5B -0.477(7) -0.132(10) 0.1627(22) 1.0 Uiso 0.01 2 C C6B -0.444(7) -0.246(10) 0.1201(16) 1.0 Uiso 0.01 2 C C7B 0.193(5) -0.072(8) 0.1202(8) 1.0 Uiso 0.01 2 C C8B 0.267(6) -0.168(10) 0.1588(10) 1.0 Uiso 0.01 2 C C9B 0.207(7) -0.106(9) 0.2014(9) 1.0 Uiso 0.01 2 C C10B 0.153(8) 0.149(9) 0.2073(10) 1.0 Uiso 0.01 2 C C11B 0.128(8) 0.299(8) 0.1679(12) 1.0 Uiso 0.01 2 C C12B 0.126(7) 0.170(10) 0.1251(11) 1.0 Uiso 0.01 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 ZN 4.0 -1.612 0.678 14.0743 3.26550 7.03180 0.23330 5.16520 10.3163 2.41000 58.7097 1.30410 International_Tables_Vol_C P 8.0 0.283 0.434 6.43450 1.90670 4.17910 27.1570 1.78000 0.52600 1.49080 68.1645 1.11490 International_Tables_Vol_C O 28.0 0.047 0.032 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 0.017 0.009 2.31000 20.8439 1.02000 10.2075 1.58860 0.56870 0.86500 51.6512 0.21560 International_Tables_Vol_C loop_ _diffrn_radiation_wavelength _diffrn_radiation_wavelength_wt _diffrn_radiation_type _diffrn_radiation_wavelength_id 1.540500 1.000 K\a~1~ 1 1.544300 0.450 K\a~2~ 2 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 zn1 O3 81.7(11) 1_555 . 1_545 N O2 zn1 O6 135.4(15) 1_555 . 1_555 N O2 zn1 O5B 121.2(17) 1_555 . 1_555 N O3 zn1 O6 110.5(17) 1_545 . 1_555 N O3 zn1 O5B 130.8(16) 1_545 . 1_555 N O6 zn1 O5B 84.0(14) 1_555 . 1_555 N O1 P1 O2 110.8(8) 1_555 . 1_555 N O1 P1 O3 110.5(8) 1_555 . 1_555 N O1 P1 C1 108.5(8) 1_555 . 1_555 N O2 P1 O3 110.0(8) 1_555 . 1_555 N O2 P1 C1 108.8(8) 1_555 . 1_555 N O3 P1 C1 108.0(8) 1_555 . 1_555 N O4 P2 O5 112.0(8) 1_555 . 1_555 N O4 P2 O6 110.1(8) 1_555 . 1_555 N O4 P2 C7 107.7(8) 1_555 . 1_555 N O5 P2 O6 110.7(8) 1_555 . 1_555 N O5 P2 C7 108.8(7) 1_555 . 1_555 N O6 P2 C7 107.4(8) 1_555 . 1_555 N zn1 O2 P1 141.0(23) 1_555 . 1_555 N zn1 O3 P1 156.8(21) 1_565 . 1_555 N P2 O5 zn1B 111.7(13) 1_555 . 1_555 N zn1 O6 P2 159.3(22) 1_555 . 1_555 N P1 C1 C2 111.0(26) 1_555 . 1_555 N P1 C1 C6 119.2(16) 1_555 . 1_555 N C2 C1 C6 119.4(12) 1_555 . 1_555 N C1 C2 C3 114.5(15) 1_555 . 1_555 N C2 C3 C4 118.0(15) 1_555 . 1_555 N C3 C4 C5 118.6(11) 1_555 . 1_555 N C3 C4 O7 141(5) 1_555 . 2_664 N C5 C4 O7 99(5) 1_555 . 2_664 N C4 C5 C6 116.4(16) 1_555 . 1_555 N C1 C6 C5 117.7(13) 1_555 . 1_555 N P2 C7 C8 122.2(21) 1_555 . 1_555 N P2 C7 C12 120.6(16) 1_555 . 1_555 N C8 C7 C12 116.1(10) 1_555 . 1_555 N C7 C8 C9 118.0(15) 1_555 . 1_555 N C8 C9 C10 115.1(16) 1_555 . 1_555 N C9 C10 C11 118.0(14) 1_555 . 1_555 N C9 C10 O7B 137(5) 1_555 . 2_554 N C11 C10 O7B 102(4) 1_555 . 2_554 N C10 C11 C12 118.7(11) 1_555 . 1_555 N C7 C12 C11 121.4(13) 1_555 . 1_555 N C4 O7 C4B 130(6) 2_665 . 1_665 N C10 O7B C10B 122(4) 2_555 . 1_555 N O5 zn1B O2B 72.8(10) 1_555 . 1_555 N O5 zn1B O3B 109.5(16) 1_555 . 1_565 N O5 zn1B O6B 116.9(18) 1_555 . 1_555 N O2B zn1B O3B 91.5(14) 1_555 . 1_565 N O2B zn1B O6B 119.5(14) 1_555 . 1_555 N O3B zn1B O6B 129.6(17) 1_565 . 1_555 N O1B P1B O2B 111.7(8) 1_555 . 1_555 N O1B P1B O3B 110.9(8) 1_555 . 1_555 N O1B P1B C1B 108.2(8) 1_555 . 1_555 N O2B P1B O3B 109.2(8) 1_555 . 1_555 N O2B P1B C1B 108.8(8) 1_555 . 1_555 N O3B P1B C1B 108.0(8) 1_555 . 1_555 N O4B P2B O5B 111.5(8) 1_555 . 1_555 N O4B P2B O6B 110.6(8) 1_555 . 1_555 N O4B P2B C7B 107.8(8) 1_555 . 1_555 N O5B P2B O6B 110.9(8) 1_555 . 1_555 N O5B P2B C7B 107.3(8) 1_555 . 1_555 N O6B P2B C7B 108.6(8) 1_555 . 1_555 N zn1B O2B P1B 120.4(16) 1_555 . 1_555 N zn1B O3B P1B 157.4(23) 1_545 . 1_555 N zn1 O5B P2B 111.3(15) 1_555 . 1_555 N zn1B O6B P2B 127.0(18) 1_555 . 1_555 N P1B C1B C2B 120(4) 1_555 . 1_555 N P1B C1B C6B 106.7(32) 1_555 . 1_555 N C2B C1B C6B 118.4(12) 1_555 . 1_555 N C1B C2B C3B 119.4(12) 1_555 . 1_555 N C2B C3B C4B 118.6(16) 1_555 . 1_555 N O7 C4B C3B 117(5) 1_445 . 1_555 N O7 C4B C5B 120(6) 1_445 . 1_555 N C3B C4B C5B 119.7(12) 1_555 . 1_555 N C4B C5B C6B 118.6(12) 1_555 . 1_555 N C1B C6B C5B 119.2(15) 1_555 . 1_555 N P2B C7B C8B 143.6(22) 1_555 . 1_555 N P2B C7B C12B 98.9(20) 1_555 . 1_555 N C8B C7B C12B 117.3(12) 1_555 . 1_555 N C7B C8B C9B 114.8(16) 1_555 . 1_555 N C8B C9B C10B 118.2(16) 1_555 . 1_555 N O7B C10B C9B 136.1(21) 1_555 . 1_555 N O7B C10B C11B 105.9(16) 1_555 . 1_555 N C9B C10B C11B 117.9(10) 1_555 . 1_555 N C10B C11B C12B 118.3(15) 1_555 . 1_555 N C7B C12B C11B 119.6(12) 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 zn1 O2 2.052(24) . 1_555 N zn1 O3 2.178(21) . 1_545 N zn1 O6 1.951(22) . 1_555 N zn1 P2B 2.883(23) . 1_555 N zn1 O5B 1.935(26) . 1_555 N P1 O1 1.545(9) . 1_555 N P1 O2 1.540(9) . 1_555 N P1 O3 1.557(9) . 1_555 N P1 C1 1.802(9) . 1_555 N P2 O4 1.547(9) . 1_555 N P2 O5 1.537(9) . 1_555 N P2 O6 1.551(9) . 1_555 N P2 C7 1.829(9) . 1_555 N P2 zn1B 2.994(21) . 1_555 N O1 P1 1.545(9) . 1_555 N O2 zn1 2.052(24) . 1_555 N O2 P1 1.540(9) . 1_555 N O3 zn1 2.178(21) . 1_565 N O3 P1 1.557(9) . 1_555 N O4 P2 1.547(9) . 1_555 N O5 P2 1.537(9) . 1_555 N O5 zn1B 2.063(25) . 1_555 N O6 zn1 1.951(22) . 1_555 N O6 P2 1.551(9) . 1_555 N C1 P1 1.802(9) . 1_555 N C1 C2 1.405(10) . 1_555 N C1 C6 1.407(10) . 1_555 N C2 C1 1.405(10) . 1_555 N C2 C3 1.412(11) . 1_555 N C3 C2 1.412(11) . 1_555 N C3 C4 1.407(10) . 1_555 N C4 C3 1.407(10) . 1_555 N C4 C5 1.408(10) . 1_555 N C4 O7 1.357(11) . 2_664 N C5 C4 1.408(10) . 1_555 N C5 C6 1.403(10) . 1_555 N C5 O7 2.11(7) . 2_664 N C6 C1 1.407(10) . 1_555 N C6 C5 1.403(10) . 1_555 N C7 P2 1.829(9) . 1_555 N C7 C8 1.421(10) . 1_555 N C7 C12 1.399(10) . 1_555 N C8 C7 1.421(10) . 1_555 N C8 C9 1.402(11) . 1_555 N C9 C8 1.402(11) . 1_555 N C9 C10 1.406(11) . 1_555 N C10 C9 1.406(11) . 1_555 N C10 C11 1.399(10) . 1_555 N C10 O7B 1.349(11) . 2_554 N C11 C10 1.399(10) . 1_555 N C11 C12 1.401(10) . 1_555 N C11 O7B 2.13(6) . 2_554 N C12 C7 1.399(10) . 1_555 N C12 C11 1.401(10) . 1_555 N O7 C4 1.357(11) . 2_665 N O7 C5 2.11(7) . 2_665 N O7 C4B 1.359(11) . 1_665 N O7B C10 1.349(11) . 2_555 N O7B C11 2.13(6) . 2_555 N O7B C10B 1.354(11) . 1_555 N O7B C11B 2.198(21) . 1_555 N zn1B P2 2.994(21) . 1_555 N zn1B O5 2.063(25) . 1_555 N zn1B O2B 2.168(26) . 1_555 N zn1B O3B 2.097(23) . 1_565 N zn1B O6B 1.975(24) . 1_555 N P1B O1B 1.538(9) . 1_555 N P1B O2B 1.547(9) . 1_555 N P1B O3B 1.558(9) . 1_555 N P1B C1B 1.809(10) . 1_555 N P1B C6B 2.59(5) . 1_555 N P2B zn1 2.883(23) . 1_555 N P2B O4B 1.545(9) . 1_555 N P2B O5B 1.547(9) . 1_555 N P2B O6B 1.545(9) . 1_555 N P2B C7B 1.820(10) . 1_555 N P2B C12B 2.47(4) . 1_555 N O1B P1B 1.538(9) . 1_555 N O2B zn1B 2.168(26) . 1_555 N O2B P1B 1.547(9) . 1_555 N O3B zn1B 2.097(23) . 1_545 N O3B P1B 1.558(9) . 1_555 N O4B P2B 1.545(9) . 1_555 N O5B zn1 1.935(26) . 1_555 N O5B P2B 1.547(9) . 1_555 N O6B zn1B 1.975(24) . 1_555 N O6B P2B 1.545(9) . 1_555 N C1B P1B 1.809(10) . 1_555 N C1B C2B 1.406(10) . 1_555 N C1B C6B 1.398(10) . 1_555 N C2B C1B 1.406(10) . 1_555 N C2B C3B 1.401(10) . 1_555 N C3B C2B 1.401(10) . 1_555 N C3B C4B 1.396(10) . 1_555 N C4B O7 1.359(11) . 1_445 N C4B C3B 1.396(10) . 1_555 N C4B C5B 1.393(10) . 1_555 N C5B C4B 1.393(10) . 1_555 N C5B C6B 1.407(10) . 1_555 N C6B P1B 2.59(5) . 1_555 N C6B C1B 1.398(10) . 1_555 N C6B C5B 1.407(10) . 1_555 N C7B P2B 1.820(10) . 1_555 N C7B C8B 1.417(10) . 1_555 N C7B C12B 1.407(10) . 1_555 N C8B C7B 1.417(10) . 1_555 N C8B C9B 1.402(11) . 1_555 N C9B C8B 1.402(11) . 1_555 N C9B C10B 1.412(10) . 1_555 N C10B O7B 1.354(11) . 1_555 N C10B C9B 1.412(10) . 1_555 N C10B C11B 1.401(10) . 1_555 N C11B O7B 2.198(21) . 1_555 N C11B C10B 1.401(10) . 1_555 N C11B C12B 1.404(10) . 1_555 N C12B P2B 2.47(4) . 1_555 N C12B C7B 1.407(10) . 1_555 N C12B C11B 1.404(10) . 1_555 N