#------------------------------------------------------------------------------ #$Date: 2024-10-11 03:11:44 +0300 (Fri, 11 Oct 2024) $ #$Revision: 295418 $ #$URL: file:///home/coder/svn-repositories/cod/cif/1/57/28/1572856.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_1572856 loop_ _publ_author_name 'Zheng, Minling' 'Liu, Yubo' 'Zhang, Qifu' 'Li, Wenjing' 'Zhang, Yong' 'Feng, Guangxue' 'Hu, Yating' 'Huang, Shaoming' _publ_section_title ; Dual metal centers within a water-stable Co/Ni bimetallic metal-triazolate framework contribute to durable photocatalysis for water treatment. ; _journal_name_full Nanoscale _journal_paper_doi 10.1039/D4NR03940H _journal_year 2024 _chemical_formula_sum 'C24 H24 N36 Ni3' _chemical_formula_weight 992.81 _chemical_name_common Ni-MET _space_group_IT_number 227 _space_group_name_Hall '-F 4vw 2vw 3' _space_group_name_H-M_alt 'F d -3 m :2' _symmetry_cell_setting cubic _audit_update_record ; 2024-08-24 deposited with the CCDC. 2024-10-10 downloaded from the CCDC. ; _cell_angle_alpha 90.000000 _cell_angle_beta 90.000000 _cell_angle_gamma 90.000000 _cell_formula_units_Z 8 _cell_length_a 17.165300 _cell_length_b 17.165300 _cell_length_c 17.165300 _cell_measurement_temperature 300 _cell_volume 5057.713 _diffrn_ambient_pressure 100 _diffrn_ambient_temperature 300 _diffrn_measurement_device_type 'SmartLabTM 9kW' _diffrn_radiation_polarisn_ratio 0.7000 _diffrn_radiation_probe x-ray _diffrn_radiation_type 'Cu K\a' _pd_instr_location ' ?' _pd_meas_2theta_range_inc 0.02000 _pd_meas_2theta_range_max 79.98000 _pd_meas_2theta_range_min 5.00000 _pd_proc_2theta_range_inc 0.02000 _pd_proc_2theta_range_max 80.11782 _pd_proc_2theta_range_min 5.13782 _pd_proc_info_excluded_regions ' ?' _pd_proc_ls_background_function ; Background function: "chebyschev-1" function with 36 terms: 13149(24), 90(27), -754(28), 846(13), -777(10), 180(15), 65(18), -184(18), 32(17), 182(14), -249(9), 26(9), 126(12), -185(13), 107(15), -55(14), 27(11), 32(9), -38(8), -41(10), 16(11), 99(11), -72(10), 48(8), 4(8), 6(9), 34(8), -68(9), 26(8), 12(8), -8(7), 3(9), 31(6), -3(8), -7(8), -0(7), ; _pd_proc_ls_pref_orient_corr ; Simple spherical harmonic correction Order = 34 Coefficients: 0:0:C(4,1) = 2.7(5); 0:0:C(6,1) = -1.1(5); 0:0:C(8,1) = -4.9(15); 0:0:C(10,1) = 3.2(7); 0:0:C(12,1) = -12.9(15); 0:0:C(12,2) = 10.7(12); 0:0:C(14,1) = 6.9(8); 0:0:C(16,1) = -13.4(17); 0:0:C(16,2) = 10.3(6); 0:0:C(18,1) = -13.2(22); 0:0:C(18,2) = 11.2(24); 0:0:C(20,1) = 1.3(18); 0:0:C(20,2) = -3.6(5); 0:0:C(22,1) = -1.3(25); 0:0:C(22,2) = -11.5(9); 0:0:C(24,1) = 21(4); 0:0:C(24,2) = 4.4(10); 0:0:C(24,3) = -9(3); 0:0:C(26,1) = -7(5); 0:0:C(26,2) = 0.6(10); 0:0:C(28,1) = -17(3); 0:0:C(28,2) = 15.2(13); 0:0:C(28,3) = 9.2(22); 0:0:C(30,1) = -2.4(28); 0:0:C(30,2) = 10.1(7); 0:0:C(30,3) = 2(4); 0:0:C(32,1) = 4(4); 0:0:C(32,2) = 8(3); 0:0:C(32,3) = 2.3(15); 0:0:C(34,1) = -3(3); 0:0:C(34,2) = 0.3(7); 0:0:C(34,3) = 6(9); ; _pd_proc_ls_profile_function ; Finger-Cox-Jephcoat function parameters U, V, W, X, Y, SH/L: peak variance(Gauss) = Utan(Th)^2^+Vtan(Th)+W: peak HW(Lorentz) = X/cos(Th)+Ytan(Th); SH/L = S/L+H/L U, V, W in (centideg)^2^, X & Y in centideg -7.859(12)e4, 2.64(24)e3, 1.5(4)e2, 80.4(17), 457(30), 0.00305(22), ; _pd_proc_ls_prof_R_factor 0.00889 _pd_proc_ls_prof_wR_expected 0.00838 _pd_proc_ls_prof_wR_factor 0.01144 _pd_proc_number_of_points 3750 _pd_spec_mounting ' ?' _refine_ls_R_Fsqd_factor 0.31951 _reflns_d_resolution_high 1.202 _reflns_d_resolution_low 9.910 _reflns_limit_h_max 14 _reflns_limit_h_min 1 _reflns_limit_k_max 10 _reflns_limit_k_min 0 _reflns_limit_l_max 8 _reflns_limit_l_min 0 _reflns_number_total 98 _cod_data_source_file d4nr03940h2.cif _cod_data_source_block Ni-MET _cod_original_cell_volume 5057.713472 _cod_original_sg_symbol_H-M 'F d -3 m' _cod_database_code 1572856 _refine_ls_r_f_factor 0.09699 _gsas_proc_ls_prof_r_b_factor 0.01001 _gsas_proc_ls_prof_wr_b_factor 0.01235 loop_ _space_group_symop_operation_xyz 'x, y, z' '-x, -y, -z' '-x+3/4, -y+1/4, z+1/2' 'x+1/4, y+3/4, -z+1/2' '-x+1/4, y+1/2, -z+3/4' 'x+3/4, -y+1/2, z+1/4' 'x+1/2, -y+3/4, -z+1/4' '-x+1/2, y+1/4, z+3/4' 'z, x, y' '-z, -x, -y' 'z+1/2, -x+3/4, -y+1/4' '-z+1/2, x+1/4, y+3/4' '-z+3/4, -x+1/4, y+1/2' 'z+1/4, x+3/4, -y+1/2' '-z+1/4, x+1/2, -y+3/4' 'z+3/4, -x+1/2, y+1/4' 'y, z, x' '-y, -z, -x' '-y+1/4, z+1/2, -x+3/4' 'y+3/4, -z+1/2, x+1/4' 'y+1/2, -z+3/4, -x+1/4' '-y+1/2, z+1/4, x+3/4' '-y+3/4, -z+1/4, x+1/2' 'y+1/4, z+3/4, -x+1/2' 'y+3/4, x+1/4, -z+1/2' '-y+1/4, -x+3/4, z+1/2' '-y, -x, -z' 'y, x, z' 'y+1/4, -x+1/2, z+3/4' '-y+3/4, x+1/2, -z+1/4' '-y+1/2, x+3/4, z+1/4' 'y+1/2, -x+1/4, -z+3/4' 'x+3/4, z+1/4, -y+1/2' '-x+1/4, -z+3/4, y+1/2' '-x+1/2, z+3/4, y+1/4' 'x+1/2, -z+1/4, -y+3/4' '-x, -z, -y' 'x, z, y' 'x+1/4, -z+1/2, y+3/4' '-x+3/4, z+1/2, -y+1/4' 'z+3/4, y+1/4, -x+1/2' '-z+1/4, -y+3/4, x+1/2' 'z+1/4, -y+1/2, x+3/4' '-z+3/4, y+1/2, -x+1/4' '-z+1/2, y+3/4, x+1/4' 'z+1/2, -y+1/4, -x+3/4' '-z, -y, -x' 'z, y, x' 'x, y+1/2, z+1/2' '-x, -y+1/2, -z+1/2' '-x+3/4, -y+3/4, z' 'x+1/4, y+1/4, -z' '-x+1/4, y, -z+1/4' 'x+3/4, -y, z+3/4' 'x+1/2, -y+1/4, -z+3/4' '-x+1/2, y+3/4, z+1/4' 'z, x+1/2, y+1/2' '-z, -x+1/2, -y+1/2' 'z+1/2, -x+1/4, -y+3/4' '-z+1/2, x+3/4, y+1/4' '-z+3/4, -x+3/4, y' 'z+1/4, x+1/4, -y' '-z+1/4, x, -y+1/4' 'z+3/4, -x, y+3/4' 'y, z+1/2, x+1/2' '-y, -z+1/2, -x+1/2' '-y+1/4, z, -x+1/4' 'y+3/4, -z, x+3/4' 'y+1/2, -z+1/4, -x+3/4' '-y+1/2, z+3/4, x+1/4' '-y+3/4, -z+3/4, x' 'y+1/4, z+1/4, -x' 'y+3/4, x+3/4, -z' '-y+1/4, -x+1/4, z' '-y, -x+1/2, -z+1/2' 'y, x+1/2, z+1/2' 'y+1/4, -x, z+1/4' '-y+3/4, x, -z+3/4' '-y+1/2, x+1/4, z+3/4' 'y+1/2, -x+3/4, -z+1/4' 'x+3/4, z+3/4, -y' '-x+1/4, -z+1/4, y' '-x+1/2, z+1/4, y+3/4' 'x+1/2, -z+3/4, -y+1/4' '-x, -z+1/2, -y+1/2' 'x, z+1/2, y+1/2' 'x+1/4, -z, y+1/4' '-x+3/4, z, -y+3/4' 'z+3/4, y+3/4, -x' '-z+1/4, -y+1/4, x' 'z+1/4, -y, x+1/4' '-z+3/4, y, -x+3/4' '-z+1/2, y+1/4, x+3/4' 'z+1/2, -y+3/4, -x+1/4' '-z, -y+1/2, -x+1/2' 'z, y+1/2, x+1/2' 'x+1/2, y, z+1/2' '-x+1/2, -y, -z+1/2' '-x+1/4, -y+1/4, z' 'x+3/4, y+3/4, -z' '-x+3/4, y+1/2, -z+1/4' 'x+1/4, -y+1/2, z+3/4' 'x, -y+3/4, -z+3/4' '-x, y+1/4, z+1/4' 'z+1/2, x, y+1/2' '-z+1/2, -x, -y+1/2' 'z, -x+3/4, -y+3/4' '-z, x+1/4, y+1/4' '-z+1/4, -x+1/4, y' 'z+3/4, x+3/4, -y' '-z+3/4, x+1/2, -y+1/4' 'z+1/4, -x+1/2, y+3/4' 'y+1/2, z, x+1/2' '-y+1/2, -z, -x+1/2' '-y+3/4, z+1/2, -x+1/4' 'y+1/4, -z+1/2, x+3/4' 'y, -z+3/4, -x+3/4' '-y, z+1/4, x+1/4' '-y+1/4, -z+1/4, x' 'y+3/4, z+3/4, -x' 'y+1/4, x+1/4, -z' '-y+3/4, -x+3/4, z' '-y+1/2, -x, -z+1/2' 'y+1/2, x, z+1/2' 'y+3/4, -x+1/2, z+1/4' '-y+1/4, x+1/2, -z+3/4' '-y, x+3/4, z+3/4' 'y, -x+1/4, -z+1/4' 'x+1/4, z+1/4, -y' '-x+3/4, -z+3/4, y' '-x, z+3/4, y+3/4' 'x, -z+1/4, -y+1/4' '-x+1/2, -z, -y+1/2' 'x+1/2, z, y+1/2' 'x+3/4, -z+1/2, y+1/4' '-x+1/4, z+1/2, -y+3/4' 'z+1/4, y+1/4, -x' '-z+3/4, -y+3/4, x' 'z+3/4, -y+1/2, x+1/4' '-z+1/4, y+1/2, -x+3/4' '-z, y+3/4, x+3/4' 'z, -y+1/4, -x+1/4' '-z+1/2, -y, -x+1/2' 'z+1/2, y, x+1/2' 'x+1/2, y+1/2, z' '-x+1/2, -y+1/2, -z' '-x+1/4, -y+3/4, z+1/2' 'x+3/4, y+1/4, -z+1/2' '-x+3/4, y, -z+3/4' 'x+1/4, -y, z+1/4' 'x, -y+1/4, -z+1/4' '-x, y+3/4, z+3/4' 'z+1/2, x+1/2, y' '-z+1/2, -x+1/2, -y' 'z, -x+1/4, -y+1/4' '-z, x+3/4, y+3/4' '-z+1/4, -x+3/4, y+1/2' 'z+3/4, x+1/4, -y+1/2' '-z+3/4, x, -y+3/4' 'z+1/4, -x, y+1/4' 'y+1/2, z+1/2, x' '-y+1/2, -z+1/2, -x' '-y+3/4, z, -x+3/4' 'y+1/4, -z, x+1/4' 'y, -z+1/4, -x+1/4' '-y, z+3/4, x+3/4' '-y+1/4, -z+3/4, x+1/2' 'y+3/4, z+1/4, -x+1/2' 'y+1/4, x+3/4, -z+1/2' '-y+3/4, -x+1/4, z+1/2' '-y+1/2, -x+1/2, -z' 'y+1/2, x+1/2, z' 'y+3/4, -x, z+3/4' '-y+1/4, x, -z+1/4' '-y, x+1/4, z+1/4' 'y, -x+3/4, -z+3/4' 'x+1/4, z+3/4, -y+1/2' '-x+3/4, -z+1/4, y+1/2' '-x, z+1/4, y+1/4' 'x, -z+3/4, -y+3/4' '-x+1/2, -z+1/2, -y' 'x+1/2, z+1/2, y' 'x+3/4, -z, y+3/4' '-x+1/4, z, -y+1/4' 'z+1/4, y+3/4, -x+1/2' '-z+3/4, -y+1/4, x+1/2' 'z+3/4, -y, x+3/4' '-z+1/4, y, -x+1/4' '-z, y+1/4, x+1/4' 'z, -y+3/4, -x+3/4' '-z+1/2, -y+1/2, -x' 'z+1/2, y+1/2, x' loop_ _atom_site_label _atom_site_occupancy _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_adp_type _atom_site_U_iso_or_equiv _atom_site_type_symbol H 1.0 0.932190 0.817810 0.580600 Uiso ? H Ni1 1.0 0.000000 0.000000 0.000000 Uiso ? Ni Ni2 1.0 0.125000 0.125000 0.125000 Uiso ? Ni N1 1.0 0.670900 0.290360 0.579100 Uiso ? N C1 1.0 0.654210 0.367800 0.595790 Uiso ? C N2 1.0 0.625000 0.244960 0.625000 Uiso ? N loop_ _atom_type_symbol _atom_type_number_in_cell _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_length_neutron _atom_type_scat_source _atom_type_scat_dispersion_real _atom_type_scat_dispersion_imag _atom_type_scat_dispersion_source C 192 2.31 1.02 1.5886 0.865 20.8439 10.2075 0.5687 51.6512 0.2156 0.6648 https://github.com/AdvancedPhotonSource/GSAS-II/blob/master/GSASII/atmdata.py 0.018 0.009 https://github.com/AdvancedPhotonSource/GSAS-II/blob/master/GSASII/atmdata.py H 192 0.493 0.3229 0.1402 0.0408 10.5109 26.1257 3.1424 57.7997 0.003 -0.3741 https://github.com/AdvancedPhotonSource/GSAS-II/blob/master/GSASII/atmdata.py 0.000 0.000 https://github.com/AdvancedPhotonSource/GSAS-II/blob/master/GSASII/atmdata.py N 288 12.2126 3.1322 2.0125 1.1663 0.0057 9.8933 28.9975 0.5826 -11.529 0.936 https://github.com/AdvancedPhotonSource/GSAS-II/blob/master/GSASII/atmdata.py 0.031 0.018 https://github.com/AdvancedPhotonSource/GSAS-II/blob/master/GSASII/atmdata.py Ni+2 24 11.4166 7.4005 5.3442 0.9773 3.6766 0.2449 8.873 22.1626 0.8614 1.03 https://github.com/AdvancedPhotonSource/GSAS-II/blob/master/GSASII/atmdata.py -3.004 0.509 https://github.com/AdvancedPhotonSource/GSAS-II/blob/master/GSASII/atmdata.py loop_ _diffrn_radiation_wavelength _diffrn_radiation_wavelength_wt _diffrn_radiation_wavelength_id 1.54050 1.0 1 1.54430 0.5000 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 H H H 149(5) 67_645 1_555 181_666 yes N1 N1 C1 89(4) 40_665 1_555 40_665 yes N1 C1 C1 140(3) 40_665 1_555 14_555 yes N1 C1 C1 122(6) 40_665 1_555 29_566 yes C1 C1 C1 24(4) 14_555 1_555 29_566 yes N1 C1 C1 91(4) 40_665 1_555 40_665 yes C1 C1 C1 60 14_555 1_555 40_665 yes C1 C1 C1 36(4) 29_566 1_555 40_665 yes N1 C1 C1 150.7(28) 40_665 1_555 56_554 yes C1 C1 C1 36(4) 14_555 1_555 56_554 yes C1 C1 C1 60 29_566 1_555 56_554 yes C1 C1 C1 96(4) 40_665 1_555 56_554 yes N1 C1 C1 139(3) 40_665 1_555 165_455 yes C1 C1 C1 60 14_555 1_555 165_455 yes C1 C1 C1 84(4) 29_566 1_555 165_455 yes C1 C1 C1 120 40_665 1_555 165_455 yes C1 C1 C1 24(4) 56_554 1_555 165_455 yes 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 H H 0.7(4) 1_555 67_656 yes H H 1.1(4) 1_555 181_666 yes Ni3 N2 2.05907 1_555 51_544 yes Ni3 N2 2.05907 1_555 75_555 yes Ni3 N2 2.05907 1_555 97_454 yes Ni3 N2 2.05907 1_555 121_555 yes Ni3 N2 2.05907 1_555 146_445 yes Ni3 N2 2.05907 1_555 170_555 yes N1 N1 0.57(19) 1_555 40_555 yes N1 C1 1.58(4) 1_555 1_555 yes N1 C1 1.478(28) 1_555 40_555 yes N1 N2 1.68(8) 1_555 1_555 yes C1 N1 1.58(4) 1_555 1_555 yes C1 N1 1.478(28) 1_555 40_555 yes C1 C1 1.25(3) 1_555 14_555 yes C1 C1 1.087(30) 1_555 29_555 yes C1 C1 0.52(8) 1_555 40_555 yes C1 C1 1.087(30) 1_555 56_555 yes C1 C1 0.73(8) 1_555 165_555 yes C1 N2 1.81(3) 1_555 40_555 yes N2 Ni3 2.05907 1_555 97_555 yes N2 N1 1.68(8) 1_555 1_555 yes N2 N1 1.68(8) 1_555 14_555 yes N2 C1 1.81(3) 1_555 29_555 yes N2 C1 1.81(3) 1_555 40_555 yes loop_ _pd_meas_intensity_total _pd_calc_intensity_total _pd_proc_intensity_bkg_calc _pd_proc_ls_weight 10803.95996 10963.7273 10724.00269 0.00009255865 10947.62988 10953.72045 10711.56889 0.00009134397 11148.32031 10947.19314 10702.57684 0.00008969961 10672.25977 10943.78755 10696.66774 0.00009370087 10946.55957 10943.1713 10693.50855 0.0000913529 10960.62988 10945.03671 10692.79065 0.00009123563 11090 10949.09901 10694.22851 0.00009017133 11010.69043 10955.09549 10697.55844 0.00009082083 10956.2002 10962.78391 10702.53739 0.00009127252 11022.70996 10971.94177 10708.94181 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12656.24153 0.0000775918 12845.82031 12904.59398 12649.44008 0.00007784633 12745.26953 12897.23078 12643.30442 0.00007846048 13043.48047 12890.14979 12637.93729 0.00007666665 12637.12988 12883.48485 12633.44982 0.00007913189 12990.25 12877.37688 12629.96208 0.00007698081 12721.82031 12871.98523 12627.60361 0.0000786051 12940.83984 12867.4774 12626.51392 0.00007727474 12806.00977 12864.03399 12626.84313 0.00007808834 12647.55957 12861.8524 12628.7525 0.00007906664 12961.15039 12861.13759 12632.41514 0.00007715365 13011.69043 12862.11343 12638.0166 0.00007685396 12831.13965 12865.01195 12645.75561 0.0000779354 12865.2002 12870.08407 12655.84476 0.00007772907 12821.87012 12877.5901 12668.51125 0.00007799174 12937.76953 12887.80904 12683.9977 0.00007729308 12843.30957 12901.03223 12702.56294 0.00007786155 loop_ _refln_index_h _refln_index_k _refln_index_l _refln_F_squared_meas _refln_F_squared_calc _refln_phase_calc _refln_d_spacing _gsas_i100_meas 1 1 1 550386.2513 548912.4237 -180.0 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