#------------------------------------------------------------------------------ #$Date: 2025-07-01 14:36:53 +0300 (Tue, 01 Jul 2025) $ #$Revision: 1304 $ #$URL: svn://localhost/testcod/cif/4/50/00/4500014.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_4500014 loop_ _publ_author_name 'Costantino, Ferdinando' 'Ienco, Andrea' 'Midollini, Stefano' _publ_section_title ; Different Structural Networks Determined by Variation of the Ligand Skeleton in Copper(II) Diphosphinate Coordination Polymers ; _journal_issue 1 _journal_name_full 'Crystal Growth & Design' _journal_page_first 7 _journal_page_last 10 _journal_paper_doi 10.1021/cg900748r _journal_volume 10 _journal_year 2010 _chemical_formula_sum 'C30 Cu N2 O4 P2' _chemical_formula_weight 577.83 _space_group_IT_number 14 _space_group_name_Hall '-P 2ybc' _space_group_name_H-M_alt 'P 1 21/c 1' _symmetry_cell_setting monoclinic _symmetry_space_group_name_H-M 'P 1 21/c 1' _audit_creation_date 2009-08-31T11:27 _audit_creation_method 'from EXP file using GSAS2CIF' _audit_update_record ' 2009-08-31T11:27 Initial CIF as created by GSAS2CIF' _cell_angle_alpha 90.0 _cell_angle_beta 97.45(2) _cell_angle_gamma 90.0 _cell_formula_units_Z 4 _cell_length_a 11.351(3) _cell_length_b 11.071(3) _cell_length_c 22.530(5) _cell_volume 2807.4(12) _computing_structure_refinement GSAS _diffrn_radiation_polarisn_ratio 0.7 _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 2009-08-31T11:27|CUPXIL14|fer|Xpert_pro _pd_calc_method 'Rietveld Refinement' _pd_instr_location ' ?' _pd_meas_2theta_range_inc 0.007 _pd_meas_2theta_range_max 95.0023 _pd_meas_2theta_range_min 5.0033 _pd_phase_name 'from C:/Documents and Settings/FERDINANDO/Documenti/ferdinando/lav' _pd_proc_2theta_range_inc 0.007 _pd_proc_2theta_range_max 94.99531 _pd_proc_2theta_range_min 4.9963 _pd_proc_info_datetime 2009-08-31T11:27:42 _pd_proc_info_excluded_regions ' ?' _pd_proc_ls_background_function ; GSAS Background function number 1 with 24 terms. Shifted Chebyshev function of 1st kind 1: 1338.18 2: -1229.27 3: 358.091 4: 44.4170 5: -218.512 6: 152.548 7: -89.3279 8: 41.1416 9: -63.7748 10: 105.501 11: -129.434 12: 121.472 13: -65.1363 14: -5.36403 15: 51.5384 16: -47.3304 17: 23.1324 18: -10.0618 19: 15.1156 20: -24.4489 21: 28.6114 22: -15.2013 23: 0.287175 24: 8.25515 ; _pd_proc_ls_peak_cutoff 0.01000 _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) = -12.612 #3(GW) = -14.611 #4(GP) = 0.100 #5(LX) = 0.000 #6(LY) = 229.957 #7(S/L) = 0.0291 #8(H/L) = 0.0250 #9(trns) = 0.00 #10(shft)= -2.7854 #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 0.0100 times the peak Aniso. broadening axis 0.0 0.0 1.0 ; _pd_proc_ls_prof_R_factor 0.0537 _pd_proc_ls_prof_wR_expected 0.0257 _pd_proc_ls_prof_wR_factor 0.0740 _pd_spec_mounting ' ?' _refine_ls_goodness_of_fit_all 3.50 _refine_ls_matrix_type full _refine_ls_number_parameters 110 _refine_ls_number_restraints 129 _refine_ls_R_Fsqd_factor 0.07387 _refine_ls_shift/su_max 15.58 _refine_ls_shift/su_mean 0.74 _reflns_d_resolution_high 1.046 _reflns_d_resolution_low 11.257 _reflns_limit_h_max 11 _reflns_limit_h_min 0 _reflns_limit_k_max 11 _reflns_limit_k_min 0 _reflns_limit_l_max 22 _reflns_limit_l_min -23 _reflns_number_total 5101 _cod_data_source_file cg900748r_si_004.cif _cod_data_source_block CUPXIL14_publ _cod_original_cell_volume 2807.3(12) _cod_database_code 4500014 _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+1/2,-z+1/2 -1 -x,-y,-z -2 +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 Cu Cu1 0.0 0.0 0.0 1.0 Uiso 0.025 2 Cu Cu2 0.5 0.0 0.0 1.0 Uiso 0.025 2 P P1 0.7191(15) 0.4983(27) 0.3707(7) 1.0 Uiso 0.025 4 P P2 0.7711(14) -0.0897(16) 0.1090(7) 1.0 Uiso 0.025 4 O O1 0.844(4) 0.445(4) 0.4194(22) 1.0 Uiso 0.025 4 O O2 0.643(4) 0.530(4) 0.4301(17) 1.0 Uiso 0.025 4 O O3 0.8562(25) -0.059(4) 0.0610(13) 1.0 Uiso 0.025 4 O O4 0.6448(19) -0.0110(17) 0.0889(8) 1.0 Uiso 0.025 4 C C1 0.827(4) 0.1850(22) 0.2182(19) 1.0 Uiso 0.025 4 C C2 0.7497(31) 0.6223(32) 0.3207(11) 1.0 Uiso 0.025 4 C C3 0.746(4) 0.7405(32) 0.3383(16) 1.0 Uiso 0.025 4 C C4 0.760(4) 0.834(4) 0.2987(22) 1.0 Uiso 0.025 4 C C5 0.742(5) 0.813(5) 0.2403(21) 1.0 Uiso 0.025 4 C C6 0.746(5) 0.698(6) 0.2203(15) 1.0 Uiso 0.025 4 C C7 0.749(5) 0.601(4) 0.2607(12) 1.0 Uiso 0.025 4 C C8 0.6340(22) 0.3658(32) 0.3229(14) 1.0 Uiso 0.025 4 C C9 0.6940(27) 0.2565(25) 0.2865(10) 1.0 Uiso 0.025 4 C C10 0.775(5) 0.2821(22) 0.2484(25) 1.0 Uiso 0.025 4 C C11 0.683(4) 0.1354(28) 0.3027(18) 1.0 Uiso 0.025 4 C C12 0.7409(15) -0.2478(17) 0.1071(5) 1.0 Uiso 0.025 4 C C13 0.6285(21) -0.2909(17) 0.1071(5) 1.0 Uiso 0.025 4 C C14 0.6061(29) -0.4132(22) 0.1071(5) 1.0 Uiso 0.025 4 C C15 0.698(4) -0.4909(20) 0.1071(5) 1.0 Uiso 0.025 4 C C16 0.8101(34) -0.4504(22) 0.1071(5) 1.0 Uiso 0.025 4 C C17 0.8302(28) -0.3288(22) 0.1071(5) 1.0 Uiso 0.025 4 C C18 0.8506(25) -0.0471(17) 0.1913(12) 1.0 Uiso 0.025 4 C C19 0.7891(26) 0.0652(19) 0.2244(10) 1.0 Uiso 0.025 4 C C20 0.719(4) 0.0405(24) 0.2666(18) 1.0 Uiso 0.025 4 N N1 0.00563 0.17796 0.00834 1.0 Uiso 0.025 4 C C21 -0.09823 0.24318 0.01761 1.0 Uiso 0.025 4 C C22 -0.09869 0.37514 0.01575 1.0 Uiso 0.025 4 C C23 0.10646 0.37189 0.00685 1.0 Uiso 0.025 4 C C24 0.10619 0.23987 0.00696 1.0 Uiso 0.025 4 N N2 0.49996 0.18531 -0.00781 1.0 Uiso 0.025 4 C C25 0.39277 0.25188 -0.00781 1.0 Uiso 0.025 4 C C26 0.39559 0.38364 -0.00781 1.0 Uiso 0.025 4 C C27 0.60007 0.38511 -0.00781 1.0 Uiso 0.025 4 C C28 0.60062 0.25125 -0.00781 1.0 Uiso 0.025 4 C C29 0.00798 0.43707 0.00626 1.0 Uiso 0.025 4 C C30 0.50168 0.44395 -0.00781 1.0 Uiso 0.025 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 4.0 0.000 0.000 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 0.000 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 120.0 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_ _diffrn_radiation_wavelength _diffrn_radiation_wavelength_wt _diffrn_radiation_type _diffrn_radiation_wavelength_id 1.540500 1.000 K\a~1~ 1 1.544300 0.500 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 N1 Cu1 N1 180.0 1_555 . -1_555 N N2 Cu2 N2 179.972 1_555 . -1_655 N O1 P1 O2 91.7(9) 1_555 . 1_555 N O1 P1 C2 115.2(21) 1_555 . 1_555 N O1 P1 C8 112.5(4) 1_555 . 1_555 N O2 P1 C2 118.6(18) 1_555 . 1_555 N O2 P1 C8 108.3(4) 1_555 . 1_555 N C2 P1 C8 109.6(4) 1_555 . 1_555 N O3 P2 O4 106.1(11) 1_555 . 1_555 N O3 P2 C12 109.3(12) 1_555 . 1_555 N O3 P2 C18 109.9(4) 1_555 . 1_555 N O4 P2 C12 110.3(4) 1_555 . 1_555 N O4 P2 C18 112.92(32) 1_555 . 1_555 N C12 P2 C18 108.3(4) 1_555 . 1_555 N C10 C1 C19 120.7(6) 1_555 . 1_555 N P1 C2 C3 121.3(7) 1_555 . 1_555 N P1 C2 C7 119.9(4) 1_555 . 1_555 N C3 C2 C7 117.0(12) 1_555 . 1_555 N C2 C3 C4 121.0(7) 1_555 . 1_555 N C3 C4 C5 119.4(6) 1_555 . 1_555 N C4 C5 C6 119.1(8) 1_555 . 1_555 N C5 C6 C7 120.3(9) 1_555 . 1_555 N C2 C7 C6 120.1(7) 1_555 . 1_555 N P1 C8 C9 127.1(6) 1_555 . 1_555 N C8 C9 C10 120.83(35) 1_555 . 1_555 N C8 C9 C11 121.0(6) 1_555 . 1_555 N C10 C9 C11 116.9(8) 1_555 . 1_555 N C1 C10 C9 119.5(5) 1_555 . 1_555 N C9 C11 C20 121.2(9) 1_555 . 1_555 N P2 C12 C13 120.70(34) 1_555 . 1_555 N P2 C12 C17 119.5(4) 1_555 . 1_555 N C13 C12 C17 111.8(14) 1_555 . 1_555 N C12 C13 C14 119.3(5) 1_555 . 1_555 N C13 C14 C15 119.5(5) 1_555 . 1_555 N C14 C15 C16 118.6(4) 1_555 . 1_555 N C15 C16 C17 119.1(6) 1_555 . 1_555 N C12 C17 C16 120.0(6) 1_555 . 1_555 N P2 C18 C19 115.3(4) 1_555 . 1_555 N C1 C19 C18 121.0(4) 1_555 . 1_555 N C1 C19 C20 118.5(6) 1_555 . 1_555 N C18 C19 C20 119.33(31) 1_555 . 1_555 N C11 C20 C19 119.6(4) 1_555 . 1_555 N Cu1 N1 C21 120.170(8) 1_555 . 1_555 N Cu1 N1 C24 121.728(8) 1_555 . 1_555 N C21 N1 C24 118.082(16) 1_555 . 1_555 N N1 C21 C22 120.247(8) 1_555 . 1_555 N C21 C22 C29 118.887(8) 1_555 . 1_555 N C24 C23 C29 122.748(8) 1_555 . 1_555 N N1 C24 C23 121.020(8) 1_555 . 1_555 N Cu2 N2 C25 120.457(8) 1_555 . 1_555 N Cu2 N2 C28 123.065(8) 1_555 . 1_555 N C25 N2 C28 116.221(16) 1_555 . 1_555 N N2 C25 C26 119.946(9) 1_555 . 1_555 N C25 C26 C30 120.264(7) 1_555 . 1_555 N C28 C27 C30 120.495(8) 1_555 . 1_555 N N2 C28 C27 122.334(8) 1_555 . 1_555 N C22 C29 C23 117.719(16) 1_555 . 1_555 N C22 C29 C29 114.115(10) 1_555 . -1_565 N C23 C29 C29 128.057(7) 1_555 . -1_565 N C26 C30 C27 120.740(16) 1_555 . 1_555 N C26 C30 C30 114.146(10) 1_555 . -1_665 N C27 C30 C30 122.688(8) 1_555 . -1_665 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 Cu1 O1 2.440(10) . 2_645 N Cu1 O1 2.440(10) . -2_454 N Cu1 O3 2.357(10) . 1_455 N Cu1 O3 2.357(10) . -1_655 N Cu1 N1 1.9793(5) . 1_555 N Cu1 N1 1.9793(5) . -1_555 N Cu2 O2 2.427(10) . 2_645 N Cu2 O2 2.427(10) . -2_554 N Cu2 O4 2.424(9) . 1_555 N Cu2 O4 2.424(9) . -1_655 N Cu2 N2 2.0590(5) . 1_555 N Cu2 N2 2.0590(5) . -1_655 N P1 O1 1.781(13) . 1_555 N P1 O2 1.721(13) . 1_555 N P1 C2 1.838(14) . 1_555 N P1 C8 1.994(14) . 1_555 N P2 O3 1.579(12) . 1_555 N P2 O4 1.690(12) . 1_555 N P2 C12 1.783(12) . 1_555 N P2 C18 2.011(13) . 1_555 N O1 Cu1 2.440(10) . 2_655 N O1 P1 1.781(13) . 1_555 N O2 Cu2 2.427(10) . 2_655 N O2 P1 1.721(13) . 1_555 N O3 Cu1 2.357(10) . 1_655 N O3 P2 1.579(12) . 1_555 N O4 Cu2 2.424(9) . 1_555 N O4 P2 1.690(12) . 1_555 N C1 C10 1.437(13) . 1_555 N C1 C19 1.406(13) . 1_555 N C2 P1 1.838(14) . 1_555 N C2 C3 1.369(14) . 1_555 N C2 C7 1.371(14) . 1_555 N C3 C2 1.369(14) . 1_555 N C3 C4 1.391(14) . 1_555 N C4 C3 1.391(14) . 1_555 N C4 C5 1.326(14) . 1_555 N C5 C4 1.326(14) . 1_555 N C5 C6 1.355(14) . 1_555 N C6 C5 1.355(14) . 1_555 N C6 C7 1.405(14) . 1_555 N C7 C2 1.371(14) . 1_555 N C7 C6 1.405(14) . 1_555 N C8 P1 1.994(14) . 1_555 N C8 C9 1.656(14) . 1_555 N C9 C8 1.656(14) . 1_555 N C9 C10 1.367(12) . 1_555 N C9 C11 1.399(13) . 1_555 N C10 C1 1.437(13) . 1_555 N C10 C9 1.367(12) . 1_555 N C11 C9 1.399(13) . 1_555 N C11 C20 1.420(13) . 1_555 N C12 P2 1.783(12) . 1_555 N C12 C13 1.390(13) . 1_555 N C12 C17 1.399(14) . 1_555 N C13 C12 1.390(13) . 1_555 N C13 C14 1.380(13) . 1_555 N C14 C13 1.380(13) . 1_555 N C14 C15 1.353(14) . 1_555 N C15 C14 1.353(14) . 1_555 N C15 C16 1.361(13) . 1_555 N C16 C15 1.361(13) . 1_555 N C16 C17 1.367(13) . 1_555 N C17 C12 1.399(14) . 1_555 N C17 C16 1.367(13) . 1_555 N C18 P2 2.011(13) . 1_555 N C18 C19 1.650(14) . 1_555 N C19 C1 1.406(13) . 1_555 N C19 C18 1.650(14) . 1_555 N C19 C20 1.347(12) . 1_555 N C20 C11 1.420(13) . 1_555 N C20 C19 1.347(12) . 1_555 N N1 Cu1 1.9793(5) . 1_555 N N1 C21 1.42081(24) . 1_555 N N1 C24 1.33522(23) . 1_555 N C21 N1 1.42081(24) . 1_555 N C21 C22 1.46141(34) . 1_555 N C22 C21 1.46141(34) . 1_555 N C22 C29 1.43141(25) . 1_555 N C23 C24 1.46147(34) . 1_555 N C23 C29 1.32920(23) . 1_555 N C24 N1 1.33522(23) . 1_555 N C24 C23 1.46147(34) . 1_555 N N2 Cu2 2.0590(5) . 1_555 N N2 C25 1.42261(25) . 1_555 N N2 C28 1.35584(23) . 1_555 N C25 N2 1.42261(25) . 1_555 N C25 C26 1.45894(34) . 1_555 N C26 C25 1.45894(34) . 1_555 N C26 C30 1.37701(24) . 1_555 N C27 C28 1.48193(35) . 1_555 N C27 C30 1.29291(23) . 1_555 N C28 N2 1.35584(23) . 1_555 N C28 C27 1.48193(35) . 1_555 N C29 C22 1.43141(25) . 1_555 N C29 C23 1.32920(23) . 1_555 N C29 C29 1.42851(32) . -1_565 N C30 C26 1.37701(24) . 1_555 N C30 C27 1.29291(23) . 1_555 N C30 C30 1.29174(28) . -1_665 N