#------------------------------------------------------------------------------ #$Date: 2025-07-01 14:17:47 +0300 (Tue, 01 Jul 2025) $ #$Revision: 1214 $ #$URL: svn://localhost/testcod/cif/4/30/00/4300013.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_4300013 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 Cu2 O7 P2' _chemical_formula_weight 445.17 _space_group_IT_number 60 _space_group_name_Hall '-P 2n 2ab' _space_group_name_H-M_alt 'P b c n' _symmetry_cell_setting orthorhombic _symmetry_space_group_name_H-M 'P b c n' _audit_creation_date 2004-04-02T12:25 _audit_creation_method 'from EXP file using GSAS2CIF' _audit_update_record ' 2004-04-02T12:25 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 8.1012(5) _cell_length_b 5.31093(31) _cell_length_c 29.2595(16) _cell_volume 1258.89(13) _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 2004-04-02T12:25|Cu2P2O7C12H8|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 10.0 _pd_phase_name CU2P2O7C12H8 _pd_proc_2theta_range_inc 0.02 _pd_proc_2theta_range_max 79.83662 _pd_proc_2theta_range_min 9.83663 _pd_proc_info_datetime 2004-04-02T12:25:43 _pd_proc_info_excluded_regions ' ?' _pd_proc_ls_background_function ; GSAS Background function number 7 with 25 terms. Linear interpolation 1: -66.2369 2: 13.5981 3: 18.1077 4: -69.4345 5: 8.80567 6: -84.7005 7: -161.325 8: -112.406 9: -251.825 10: -62.8086 11: -65.6470 12: -19.6111 13: -88.0207 14: -75.3726 15: -47.1566 16: -76.6041 17: -43.4824 18: -70.6676 19: -47.9289 20: -72.6048 21: -51.8868 22: -73.2733 23: -99.9090 24: -84.1104 25: -55.5251 ; _pd_proc_ls_peak_cutoff 0.00500 _pd_proc_ls_pref_orient_corr ; March-Dollase AXIS 1 Ratio= 0.84940 h= 0.000 k= 0.000 l= 1.000 Prefered orientation correction range: Min= 0.78281, Max= 1.63188 ; _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) = 28.967 #4(GP) = 0.000 #5(LX) = 0.000 #6(LY) = 39.562 #7(S/L) = 0.0442 #8(H/L) = 0.0317 #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 1.0 0.0 0.0 ; _pd_proc_ls_prof_R_factor 0.0236 _pd_proc_ls_prof_wR_expected 0.0198 _pd_proc_ls_prof_wR_factor 0.0300 _pd_spec_mounting ' ?' _refine_ls_goodness_of_fit_all 1.76 _refine_ls_matrix_type full _refine_ls_number_parameters 70 _refine_ls_number_restraints 31 _refine_ls_R_Fsqd_factor 0.06450 _refine_ls_shift/su_max 0.41 _refine_ls_shift/su_mean 0.02 _cod_data_source_file ic049453lrom20040428_052145.cif _cod_data_source_block Cu2P2O7C12H8_publ _cod_original_cell_volume 1258.88879 _cod_database_code 4300013 _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+1/2,+y+1/2,+z 3 +x,-y,+z+1/2 4 -x+1/2,-y+1/2,+z+1/2 -1 -x,-y,-z -2 +x+1/2,-y+1/2,-z -3 -x,+y,-z+1/2 -4 +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 CU Cu 0.18292(29) 0.4958(18) 0.00007(29) 1.0 Uiso 0.0556(15) 8 P P 0.5011(15) 0.5847(11) 0.05821(11) 1.0 Uiso 0.0416(27) 8 O O4 0.3523(20) 0.421(4) 0.0438(4) 1.0 Uiso 0.0833(29) 8 O O2 0.496(4) 0.8412(12) 0.03308(23) 1.0 Uiso 0.0833(29) 8 O O3 0.6653(18) 0.448(5) 0.0491(4) 1.0 Uiso 0.0833(29) 8 C C1 0.4843(16) 0.6460(16) 0.11914(12) 1.0 Uiso 0.0833(29) 8 C C2 0.5821(13) 0.5240(23) 0.15154(21) 1.0 Uiso 0.0833(29) 8 C C3 0.5699(14) 0.5912(21) 0.19804(19) 1.0 Uiso 0.0833(29) 8 C c4 0.4778(16) 0.8005(18) 0.21145(12) 1.0 Uiso 0.0833(29) 8 C c5 0.3941(12) 0.9374(21) 0.17717(17) 1.0 Uiso 0.0833(29) 8 C C6 0.4161(14) 0.8790(17) 0.13132(15) 1.0 Uiso 0.0833(29) 8 O O1 0.5 0.9319(18) 0.25 1.0 Uiso 0.0833(29) 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 CU 8.0 -2.019 0.589 13.3380 3.58280 7.16760 0.24700 5.61580 11.3966 1.67350 64.8126 1.19100 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 2.28480 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 0.84390 1.02000 10.2075 1.58860 0.54870 0.86500 51.6510 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 Cu Cu Cu 135.48(17) 2_545 . 2_555 N Cu Cu Cu 113.1(4) 2_545 . -1_565 N Cu Cu O4 62.4(7) 2_545 . 1_555 N Cu Cu O2 83.8(6) 2_545 . 2_545 N Cu Cu O2 133.6(4) 2_545 . -2_575 N Cu Cu O3 84.4(8) 2_545 . -1_665 N Cu Cu Cu 111.4(4) 2_555 . -1_565 N Cu Cu O4 85.5(7) 2_555 . 1_555 N Cu Cu O2 132.8(4) 2_555 . 2_545 N Cu Cu O2 83.4(6) 2_555 . -2_575 N Cu Cu O3 67.2(8) 2_555 . -1_665 N Cu Cu O4 136.0(7) -1_565 . 1_555 N Cu Cu O2 41.7(6) -1_565 . 2_545 N Cu Cu O2 40.1(6) -1_565 . -2_575 N Cu Cu O3 129.7(7) -1_565 . -1_665 N O4 Cu O2 96.6(12) 1_555 . 2_545 N O4 Cu O2 163.2(7) 1_555 . -2_575 N O4 Cu O3 94.29(25) 1_555 . -1_665 N O2 Cu O2 81.81(26) 2_545 . -2_575 N O2 Cu O3 157.9(7) 2_545 . -1_665 N O2 Cu O3 93.0(13) -2_575 . -1_665 N O4 P O2 110.34(24) 1_555 . 1_555 N O4 P O3 111.08(24) 1_555 . 1_555 N O4 P C1 108.02(22) 1_555 . 1_555 N O2 P O3 110.81(25) 1_555 . 1_555 N O2 P C1 107.84(21) 1_555 . 1_555 N O3 P C1 108.63(22) 1_555 . 1_555 N Cu O4 P 128.4(15) 1_555 . 1_555 N Cu O2 Cu 98.19(26) 2_555 . -2_675 N Cu O2 P 129.1(17) 2_555 . 1_555 N Cu O2 P 126.4(17) -2_675 . 1_555 N Cu O3 P 127.6(14) -1_665 . 1_555 N P C1 C2 122.7(4) 1_555 . 1_555 N P C1 C6 115.94(33) 1_555 . 1_555 N C2 C1 C6 117.5(4) 1_555 . 1_555 N C1 C2 C3 119.89(32) 1_555 . 1_555 N C2 C3 c4 120.69(30) 1_555 . 1_555 N C3 c4 c5 117.85(27) 1_555 . 1_555 N C3 c4 O1 125.5(6) 1_555 . 1_555 N c5 c4 O1 113.3(4) 1_555 . 1_555 N c4 c5 C6 120.66(33) 1_555 . 1_555 N C1 C6 c5 119.58(35) 1_555 . 1_555 N c4 O1 c4 117.2(6) 1_555 . -3_656 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 Cu Cu 2.8693(18) . 2_545 N Cu Cu 2.8693(18) . 2_555 N Cu Cu 2.964(5) . -1_565 N Cu O4 1.919(20) . 1_555 N Cu O4 2.610(19) . 2_555 N Cu O2 1.928(25) . 2_545 N Cu O2 1.994(23) . -2_575 N Cu O3 1.916(18) . -1_665 N P O4 1.5462(28) . 1_555 N P O2 1.5486(27) . 1_555 N P O3 1.5394(28) . 1_555 N P C1 1.8171(25) . 1_555 N O4 Cu 1.919(20) . 1_555 N O4 Cu 2.610(19) . 2_545 N O4 P 1.5462(28) . 1_555 N O2 Cu 1.928(25) . 2_555 N O2 Cu 1.994(23) . -2_675 N O2 P 1.5486(27) . 1_555 N O3 Cu 1.916(18) . -1_665 N O3 P 1.5394(28) . 1_555 N C1 P 1.8171(25) . 1_555 N C1 C2 1.3951(30) . 1_555 N C1 C6 1.4013(29) . 1_555 N C2 C1 1.3951(30) . 1_555 N C2 C3 1.4101(28) . 1_555 N C3 C2 1.4101(28) . 1_555 N C3 c4 1.3953(29) . 1_555 N c4 C3 1.3953(29) . 1_555 N c4 c5 1.4119(28) . 1_555 N c4 O1 1.3387(31) . 1_555 N c5 c4 1.4119(28) . 1_555 N c5 C6 1.3881(29) . 1_555 N C6 C1 1.4013(29) . 1_555 N C6 c5 1.3881(29) . 1_555 N O1 c4 1.3387(31) . 1_555 N O1 c4 1.3387(31) . -3_656 N