#------------------------------------------------------------------------------ #$Date: 2025-07-01 13:49:04 +0300 (Tue, 01 Jul 2025) $ #$Revision: 1128 $ #$URL: svn://localhost/testcod/cif/7/70/00/7700003.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_7700003 loop_ _publ_author_name 'Asano, Shuto' 'Niwa, Ken' 'Sasaki, Takuya' 'Gaida, Nico Alexander' 'Hasegawa, Masashi' _publ_section_title ; High pressure synthesis and the valence state of vanadium ions for the novel transition metal pernitride, CuAl2-type VN2 ; _journal_issue 7 _journal_name_full 'Dalton Transactions' _journal_page_first 2656 _journal_page_last 2659 _journal_paper_doi 10.1039/D1DT04310B _journal_volume 51 _journal_year 2022 _chemical_formula_moiety 'N2 V' _chemical_formula_sum 'N2 V' _chemical_formula_weight 78.955 _chemical_name_common VN2 _space_group_crystal_system tetragonal _space_group_IT_number 140 _space_group_name_Hall '-I 4 2c' _space_group_name_H-M_alt 'I 4/m c m' _audit_update_record ; 2021-12-19 deposited with the CCDC. 2022-01-19 downloaded from the CCDC. ; _cell_angle_alpha 90 _cell_angle_beta 90 _cell_angle_gamma 90 _cell_formula_units_Z 4 _cell_length_a 4.3015(1) _cell_length_b 4.3015(1) _cell_length_c 4.9827(2) _cell_measurement_temperature 297 _cell_volume 92.194(5) _computing_cell_refinement 'RIETAN-FP (Izumi and Momma, 2007)' _computing_molecular_graphics 'VESTA (Momma and Izumi, 2008)' _computing_structure_refinement 'RIETAN-FP (Izumi and Momma, 2007)' _diffrn_ambient_temperature 297 _diffrn_detector 'CCD plate' _diffrn_detector_type ADSC _diffrn_measurement_device_type 'AichiSR BL2S1' _diffrn_radiation_type Synchrotron _diffrn_radiation_wavelength 0.749570 _diffrn_source 'Synchrotron radiation' _diffrn_source_type 'AichiSR BL2S1' _exptl_crystal_density_diffrn 5.6883 _exptl_crystal_density_method 'not measured' _exptl_crystal_description 'indefinite shape' _exptl_crystal_F_000 148.00 _pd_block_id 2021-09-16_phase_1 _pd_calc_method 'Rietveld Refinement' _pd_char_colour black _pd_instr_location ' ?' _pd_meas_2theta_range_inc 0.0100 _pd_meas_2theta_range_max 52.9900 _pd_meas_2theta_range_min 1.0000 _pd_meas_number_of_points 5200 _pd_meas_scan_method step _pd_proc_2theta_range_inc 0.0100 _pd_proc_2theta_range_max 52.9900 _pd_proc_2theta_range_min 13.2100 _pd_proc_ls_background_function 'Legendre polynomials' _pd_proc_ls_pref_orient_corr ' ?' _pd_proc_ls_profile_function 'split pseudo-Voigt function' _pd_proc_ls_prof_R_factor 0.00855 _pd_proc_ls_prof_wR_expected 0.03392 _pd_proc_ls_prof_wR_factor 0.01211 _pd_spec_mounting ' ?' _pd_spec_mount_mode transmission _pd_spec_shape irregular _refine_diff_density_max 0.0 _refine_diff_density_min 0.0 _refine_ls_extinction_method none _refine_ls_goodness_of_fit_all 0.3570 _refine_ls_matrix_type full _refine_ls_number_constraints 1 _refine_ls_number_parameters 53 _refine_ls_number_restraints 0 _refine_ls_R_factor_all 0.00315 _refine_ls_R_Fsqd_factor 0.00161 _refine_ls_R_I_factor 0.00561 _refine_ls_shift/su_max 0.0 _refine_ls_weighting_details 1/y~i~ _refine_ls_weighting_scheme sigma _cod_data_source_file d1dt04310b2.cif _cod_data_source_block phase_1 _cod_original_cell_volume 92.195(5) _cod_database_code 7700003 loop_ _space_group_symop_id _space_group_symop_operation_xyz 1 x,y,z 2 -x,-y,z 3 -y,x,z 4 y,-x,z 5 -x,y,-z+1/2 6 x,-y,-z+1/2 7 y,x,-z+1/2 8 -y,-x,-z+1/2 9 -x,-y,-z 10 x,y,-z 11 y,-x,-z 12 -y,x,-z 13 x,-y,z+1/2 14 -x,y,z+1/2 15 -y,-x,z+1/2 16 y,x,z+1/2 17 x+1/2,y+1/2,z+1/2 18 -x+1/2,-y+1/2,z+1/2 19 -y+1/2,x+1/2,z+1/2 20 y+1/2,-x+1/2,z+1/2 21 -x+1/2,y+1/2,-z 22 x+1/2,-y+1/2,-z 23 y+1/2,x+1/2,-z 24 -y+1/2,-x+1/2,-z 25 -x+1/2,-y+1/2,-z+1/2 26 x+1/2,y+1/2,-z+1/2 27 y+1/2,-x+1/2,-z+1/2 28 -y+1/2,x+1/2,-z+1/2 29 x+1/2,-y+1/2,z 30 -x+1/2,y+1/2,z 31 -y+1/2,-x+1/2,z 32 y+1/2,x+1/2,z loop_ _atom_site_label _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy _atom_site_symmetry_multiplicity _atom_site_Wyckoff_symbol _atom_site_adp_type _atom_site_U_iso_or_equiv _atom_site_type_symbol V1@1 0 0 0.25 1 4 a Uiso 0.0039(5) V N1@1 0.1151(3) 0.6151(3) 0.5 1 8 h Uiso 0.01267 N loop_ _atom_type_symbol _atom_type_description _atom_type_scat_dispersion_real _atom_type_scat_dispersion_imag _atom_type_scat_source N N 0.0026 0.0037 'International Tables for Crystallography, Vol. C' V V 0.2791 0.6011 'International Tables for Crystallography, Vol. C' Re Re -2.0627 7.7605 'International Tables for Crystallography, 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 N1@1 V1@1 N1@1 134.68(8) 8_655 . 2_565 ? N1@1 V1@1 N1@1 70.01(1) 8_655 . 6_565 ? N1@1 V1@1 N1@1 153.13(7) 8_655 . 4_455 ? N1@1 V1@1 N1@1 108.43(2) 8_655 . 7_455 ? N1@1 V1@1 N1@1 88.90(3) 8_655 . 1_545 ? N1@1 V1@1 N1@1 70.01(1) 8_655 . 5_545 ? N1@1 V1@1 N1@1 77.99(6) 8_655 . 3_655 ? N1@1 V1@1 V1@1 54.22(1) 8_655 . 9_555 ? N1@1 V1@1 V1@1 125.78(1) 8_655 . 9_556 ? N1@1 V1@1 N1@1 108.85(2) 8_655 . 1_555 ? N1@1 V1@1 N1@1 99.67(2) 8_655 . 2_555 ? N1@1 V1@1 N1@1 167.88(3) 8_655 . 3_555 ? N1@1 V1@1 N1@1 60.888(4) 8_655 . 4_555 ? N1@1 V1@1 N1@1 95.25(4) 8_655 . 5_555 ? N1@1 V1@1 N1@1 54.37(5) 8_655 . 6_555 ? N1@1 V1@1 N1@1 25.83(6) 8_655 . 7_555 ? N1@1 V1@1 N1@1 114.14(3) 8_655 . 8_555 ? N1@1 V1@1 V1@1 67.34(4) 8_655 . 25_555 ? N1@1 V1@1 V1@1 135.55(2) 8_655 . 25_455 ? N1@1 V1@1 V1@1 44.45(2) 8_655 . 25_545 ? N1@1 V1@1 V1@1 112.66(4) 8_655 . 25_445 ? N1@1 V1@1 N1@1 77.99(6) 2_565 . 6_565 ? N1@1 V1@1 N1@1 70.01(1) 2_565 . 4_455 ? N1@1 V1@1 N1@1 88.90(3) 2_565 . 7_455 ? N1@1 V1@1 N1@1 108.43(2) 2_565 . 1_545 ? N1@1 V1@1 N1@1 153.13(7) 2_565 . 5_545 ? N1@1 V1@1 N1@1 70.01(1) 2_565 . 3_655 ? N1@1 V1@1 V1@1 125.79(1) 2_565 . 9_555 ? N1@1 V1@1 V1@1 54.22(1) 2_565 . 9_556 ? N1@1 V1@1 N1@1 25.83(6) 2_565 . 1_555 ? N1@1 V1@1 N1@1 114.14(3) 2_565 . 2_555 ? N1@1 V1@1 N1@1 54.37(5) 2_565 . 3_555 ? N1@1 V1@1 N1@1 95.25(4) 2_565 . 4_555 ? N1@1 V1@1 N1@1 60.888(4) 2_565 . 5_555 ? N1@1 V1@1 N1@1 167.88(3) 2_565 . 6_555 ? N1@1 V1@1 N1@1 108.85(2) 2_565 . 7_555 ? N1@1 V1@1 N1@1 99.67(2) 2_565 . 8_555 ? N1@1 V1@1 V1@1 67.34(4) 2_565 . 25_555 ? N1@1 V1@1 V1@1 44.45(2) 2_565 . 25_455 ? N1@1 V1@1 V1@1 135.55(2) 2_565 . 25_545 ? N1@1 V1@1 V1@1 112.66(4) 2_565 . 25_445 ? N1@1 V1@1 N1@1 134.68(8) 6_565 . 4_455 ? N1@1 V1@1 N1@1 70.01(1) 6_565 . 7_455 ? N1@1 V1@1 N1@1 153.13(7) 6_565 . 1_545 ? N1@1 V1@1 N1@1 108.43(2) 6_565 . 5_545 ? N1@1 V1@1 N1@1 88.90(3) 6_565 . 3_655 ? N1@1 V1@1 V1@1 54.22(1) 6_565 . 9_555 ? N1@1 V1@1 V1@1 125.78(1) 6_565 . 9_556 ? N1@1 V1@1 N1@1 60.888(4) 6_565 . 1_555 ? N1@1 V1@1 N1@1 167.88(3) 6_565 . 2_555 ? N1@1 V1@1 N1@1 108.85(2) 6_565 . 3_555 ? N1@1 V1@1 N1@1 99.67(2) 6_565 . 4_555 ? N1@1 V1@1 N1@1 25.83(6) 6_565 . 5_555 ? N1@1 V1@1 N1@1 114.14(3) 6_565 . 6_555 ? N1@1 V1@1 N1@1 54.37(5) 6_565 . 7_555 ? N1@1 V1@1 N1@1 95.25(4) 6_565 . 8_555 ? N1@1 V1@1 V1@1 44.45(2) 6_565 . 25_555 ? N1@1 V1@1 V1@1 67.34(4) 6_565 . 25_455 ? N1@1 V1@1 V1@1 112.66(4) 6_565 . 25_545 ? N1@1 V1@1 V1@1 135.55(2) 6_565 . 25_445 ? N1@1 V1@1 N1@1 77.99(6) 4_455 . 7_455 ? N1@1 V1@1 N1@1 70.01(1) 4_455 . 1_545 ? N1@1 V1@1 N1@1 88.90(3) 4_455 . 5_545 ? N1@1 V1@1 N1@1 108.43(2) 4_455 . 3_655 ? N1@1 V1@1 V1@1 125.78(1) 4_455 . 9_555 ? N1@1 V1@1 V1@1 54.22(1) 4_455 . 9_556 ? N1@1 V1@1 N1@1 95.25(4) 4_455 . 1_555 ? N1@1 V1@1 N1@1 54.37(5) 4_455 . 2_555 ? N1@1 V1@1 N1@1 25.83(6) 4_455 . 3_555 ? N1@1 V1@1 N1@1 114.14(3) 4_455 . 4_555 ? N1@1 V1@1 N1@1 108.85(2) 4_455 . 5_555 ? N1@1 V1@1 N1@1 99.67(2) 4_455 . 6_555 ? N1@1 V1@1 N1@1 167.88(3) 4_455 . 7_555 ? N1@1 V1@1 N1@1 60.888(4) 4_455 . 8_555 ? N1@1 V1@1 V1@1 135.55(2) 4_455 . 25_555 ? N1@1 V1@1 V1@1 67.34(4) 4_455 . 25_455 ? N1@1 V1@1 V1@1 112.66(4) 4_455 . 25_545 ? N1@1 V1@1 V1@1 44.45(2) 4_455 . 25_445 ? N1@1 V1@1 N1@1 134.68(8) 7_455 . 1_545 ? N1@1 V1@1 N1@1 70.01(1) 7_455 . 5_545 ? N1@1 V1@1 N1@1 153.13(7) 7_455 . 3_655 ? N1@1 V1@1 V1@1 54.22(1) 7_455 . 9_555 ? N1@1 V1@1 V1@1 125.79(1) 7_455 . 9_556 ? N1@1 V1@1 N1@1 99.67(2) 7_455 . 1_555 ? N1@1 V1@1 N1@1 108.85(2) 7_455 . 2_555 ? N1@1 V1@1 N1@1 60.888(4) 7_455 . 3_555 ? N1@1 V1@1 N1@1 167.88(3) 7_455 . 4_555 ? N1@1 V1@1 N1@1 54.37(5) 7_455 . 5_555 ? N1@1 V1@1 N1@1 95.25(4) 7_455 . 6_555 ? N1@1 V1@1 N1@1 114.14(3) 7_455 . 7_555 ? N1@1 V1@1 N1@1 25.83(6) 7_455 . 8_555 ? N1@1 V1@1 V1@1 112.66(4) 7_455 . 25_555 ? N1@1 V1@1 V1@1 44.45(2) 7_455 . 25_455 ? N1@1 V1@1 V1@1 135.55(2) 7_455 . 25_545 ? N1@1 V1@1 V1@1 67.34(4) 7_455 . 25_445 ? N1@1 V1@1 N1@1 77.99(6) 1_545 . 5_545 ? N1@1 V1@1 N1@1 70.01(1) 1_545 . 3_655 ? N1@1 V1@1 V1@1 125.78(1) 1_545 . 9_555 ? N1@1 V1@1 V1@1 54.22(1) 1_545 . 9_556 ? N1@1 V1@1 N1@1 114.14(3) 1_545 . 1_555 ? N1@1 V1@1 N1@1 25.83(6) 1_545 . 2_555 ? N1@1 V1@1 N1@1 95.25(4) 1_545 . 3_555 ? N1@1 V1@1 N1@1 54.37(5) 1_545 . 4_555 ? N1@1 V1@1 N1@1 167.88(3) 1_545 . 5_555 ? N1@1 V1@1 N1@1 60.888(4) 1_545 . 6_555 ? N1@1 V1@1 N1@1 99.67(2) 1_545 . 7_555 ? N1@1 V1@1 N1@1 108.85(2) 1_545 . 8_555 ? N1@1 V1@1 V1@1 112.66(4) 1_545 . 25_555 ? N1@1 V1@1 V1@1 135.55(2) 1_545 . 25_455 ? N1@1 V1@1 V1@1 44.45(2) 1_545 . 25_545 ? N1@1 V1@1 V1@1 67.34(4) 1_545 . 25_445 ? N1@1 V1@1 N1@1 134.68(8) 5_545 . 3_655 ? N1@1 V1@1 V1@1 54.22(1) 5_545 . 9_555 ? N1@1 V1@1 V1@1 125.79(1) 5_545 . 9_556 ? N1@1 V1@1 N1@1 167.88(3) 5_545 . 1_555 ? N1@1 V1@1 N1@1 60.888(4) 5_545 . 2_555 ? N1@1 V1@1 N1@1 99.67(2) 5_545 . 3_555 ? N1@1 V1@1 N1@1 108.85(2) 5_545 . 4_555 ? N1@1 V1@1 N1@1 114.14(3) 5_545 . 5_555 ? N1@1 V1@1 N1@1 25.83(6) 5_545 . 6_555 ? N1@1 V1@1 N1@1 95.25(4) 5_545 . 7_555 ? N1@1 V1@1 N1@1 54.37(5) 5_545 . 8_555 ? N1@1 V1@1 V1@1 135.55(2) 5_545 . 25_555 ? N1@1 V1@1 V1@1 112.66(4) 5_545 . 25_455 ? N1@1 V1@1 V1@1 67.34(4) 5_545 . 25_545 ? N1@1 V1@1 V1@1 44.45(2) 5_545 . 25_445 ? N1@1 V1@1 V1@1 125.79(1) 3_655 . 9_555 ? N1@1 V1@1 V1@1 54.22(1) 3_655 . 9_556 ? N1@1 V1@1 N1@1 54.37(5) 3_655 . 1_555 ? N1@1 V1@1 N1@1 95.25(4) 3_655 . 2_555 ? N1@1 V1@1 N1@1 114.14(3) 3_655 . 3_555 ? N1@1 V1@1 N1@1 25.83(6) 3_655 . 4_555 ? N1@1 V1@1 N1@1 99.67(2) 3_655 . 5_555 ? N1@1 V1@1 N1@1 108.85(2) 3_655 . 6_555 ? N1@1 V1@1 N1@1 60.888(4) 3_655 . 7_555 ? N1@1 V1@1 N1@1 167.88(3) 3_655 . 8_555 ? N1@1 V1@1 V1@1 44.45(2) 3_655 . 25_555 ? N1@1 V1@1 V1@1 112.66(4) 3_655 . 25_455 ? N1@1 V1@1 V1@1 67.34(4) 3_655 . 25_545 ? N1@1 V1@1 V1@1 135.55(2) 3_655 . 25_445 ? V1@1 V1@1 V1@1 180 9_555 . 9_556 ? V1@1 V1@1 N1@1 114.83(1) 9_555 . 1_555 ? V1@1 V1@1 N1@1 114.83(1) 9_555 . 2_555 ? V1@1 V1@1 N1@1 114.83(1) 9_555 . 3_555 ? V1@1 V1@1 N1@1 114.83(1) 9_555 . 4_555 ? V1@1 V1@1 N1@1 65.17(1) 9_555 . 5_555 ? V1@1 V1@1 N1@1 65.17(1) 9_555 . 6_555 ? V1@1 V1@1 N1@1 65.17(1) 9_555 . 7_555 ? V1@1 V1@1 N1@1 65.17(1) 9_555 . 8_555 ? V1@1 V1@1 V1@1 90 9_555 . 25_555 ? V1@1 V1@1 V1@1 90 9_555 . 25_455 ? V1@1 V1@1 V1@1 90 9_555 . 25_545 ? V1@1 V1@1 V1@1 90 9_555 . 25_445 ? V1@1 V1@1 N1@1 65.17(1) 9_556 . 1_555 ? V1@1 V1@1 N1@1 65.17(1) 9_556 . 2_555 ? V1@1 V1@1 N1@1 65.17(1) 9_556 . 3_555 ? V1@1 V1@1 N1@1 65.17(1) 9_556 . 4_555 ? V1@1 V1@1 N1@1 114.83(1) 9_556 . 5_555 ? V1@1 V1@1 N1@1 114.83(1) 9_556 . 6_555 ? V1@1 V1@1 N1@1 114.83(1) 9_556 . 7_555 ? V1@1 V1@1 N1@1 114.83(1) 9_556 . 8_555 ? V1@1 V1@1 V1@1 90 9_556 . 25_555 ? V1@1 V1@1 V1@1 90 9_556 . 25_455 ? V1@1 V1@1 V1@1 90 9_556 . 25_545 ? V1@1 V1@1 V1@1 90 9_556 . 25_445 ? N1@1 V1@1 N1@1 130.33(2) 1_555 . 2_555 ? N1@1 V1@1 N1@1 79.840(9) 1_555 . 3_555 ? N1@1 V1@1 N1@1 79.840(9) 1_555 . 4_555 ? N1@1 V1@1 N1@1 53.737(6) 1_555 . 5_555 ? N1@1 V1@1 N1@1 160.78(4) 1_555 . 6_555 ? N1@1 V1@1 N1@1 83.03(4) 1_555 . 7_555 ? N1@1 V1@1 N1@1 118.31(3) 1_555 . 8_555 ? N1@1 V1@1 V1@1 41.51(2) 1_555 . 25_555 ? N1@1 V1@1 V1@1 59.15(1) 1_555 . 25_455 ? N1@1 V1@1 V1@1 120.85(1) 1_555 . 25_545 ? N1@1 V1@1 V1@1 138.49(2) 1_555 . 25_445 ? N1@1 V1@1 N1@1 79.840(9) 2_555 . 3_555 ? N1@1 V1@1 N1@1 79.840(9) 2_555 . 4_555 ? N1@1 V1@1 N1@1 160.78(4) 2_555 . 5_555 ? N1@1 V1@1 N1@1 53.737(6) 2_555 . 6_555 ? N1@1 V1@1 N1@1 118.31(3) 2_555 . 7_555 ? N1@1 V1@1 N1@1 83.03(4) 2_555 . 8_555 ? N1@1 V1@1 V1@1 138.49(2) 2_555 . 25_555 ? N1@1 V1@1 V1@1 120.85(1) 2_555 . 25_455 ? N1@1 V1@1 V1@1 59.15(1) 2_555 . 25_545 ? N1@1 V1@1 V1@1 41.51(2) 2_555 . 25_445 ? N1@1 V1@1 N1@1 130.33(2) 3_555 . 4_555 ? N1@1 V1@1 N1@1 83.03(4) 3_555 . 5_555 ? N1@1 V1@1 N1@1 118.31(3) 3_555 . 6_555 ? N1@1 V1@1 N1@1 160.78(4) 3_555 . 7_555 ? N1@1 V1@1 N1@1 53.737(6) 3_555 . 8_555 ? N1@1 V1@1 V1@1 120.85(1) 3_555 . 25_555 ? N1@1 V1@1 V1@1 41.51(2) 3_555 . 25_455 ? N1@1 V1@1 V1@1 138.49(2) 3_555 . 25_545 ? N1@1 V1@1 V1@1 59.15(1) 3_555 . 25_445 ? N1@1 V1@1 N1@1 118.31(3) 4_555 . 5_555 ? N1@1 V1@1 N1@1 83.03(4) 4_555 . 6_555 ? N1@1 V1@1 N1@1 53.737(6) 4_555 . 7_555 ? N1@1 V1@1 N1@1 160.78(4) 4_555 . 8_555 ? N1@1 V1@1 V1@1 59.15(1) 4_555 . 25_555 ? N1@1 V1@1 V1@1 138.49(2) 4_555 . 25_455 ? N1@1 V1@1 V1@1 41.51(2) 4_555 . 25_545 ? N1@1 V1@1 V1@1 120.85(1) 4_555 . 25_445 ? N1@1 V1@1 N1@1 130.33(2) 5_555 . 6_555 ? N1@1 V1@1 N1@1 79.840(9) 5_555 . 7_555 ? N1@1 V1@1 N1@1 79.840(9) 5_555 . 8_555 ? N1@1 V1@1 V1@1 59.15(1) 5_555 . 25_555 ? N1@1 V1@1 V1@1 41.51(2) 5_555 . 25_455 ? N1@1 V1@1 V1@1 138.49(2) 5_555 . 25_545 ? N1@1 V1@1 V1@1 120.85(1) 5_555 . 25_445 ? N1@1 V1@1 N1@1 79.840(9) 6_555 . 7_555 ? N1@1 V1@1 N1@1 79.840(9) 6_555 . 8_555 ? N1@1 V1@1 V1@1 120.85(1) 6_555 . 25_555 ? N1@1 V1@1 V1@1 138.49(2) 6_555 . 25_455 ? N1@1 V1@1 V1@1 41.51(2) 6_555 . 25_545 ? N1@1 V1@1 V1@1 59.15(1) 6_555 . 25_445 ? N1@1 V1@1 N1@1 130.33(2) 7_555 . 8_555 ? N1@1 V1@1 V1@1 41.51(2) 7_555 . 25_555 ? N1@1 V1@1 V1@1 120.85(1) 7_555 . 25_455 ? N1@1 V1@1 V1@1 59.15(1) 7_555 . 25_545 ? N1@1 V1@1 V1@1 138.49(2) 7_555 . 25_445 ? N1@1 V1@1 V1@1 138.49(2) 8_555 . 25_555 ? N1@1 V1@1 V1@1 59.15(1) 8_555 . 25_455 ? N1@1 V1@1 V1@1 120.85(1) 8_555 . 25_545 ? N1@1 V1@1 V1@1 41.51(2) 8_555 . 25_445 ? V1@1 V1@1 V1@1 90 25_555 . 25_455 ? V1@1 V1@1 V1@1 90 25_555 . 25_545 ? V1@1 V1@1 V1@1 180 25_555 . 25_445 ? V1@1 V1@1 V1@1 180 25_455 . 25_545 ? V1@1 V1@1 V1@1 90 25_455 . 25_445 ? V1@1 V1@1 V1@1 90 25_545 . 25_445 ? N1@1 N1@1 V1@1 112.66(4) 2_565 . 17_555 ? N1@1 N1@1 V1@1 112.66(4) 2_565 . 25_555 ? N1@1 N1@1 V1@1 112.66(4) 2_565 . 1_565 ? N1@1 N1@1 V1@1 112.66(4) 2_565 . 9_566 ? N1@1 N1@1 N1@1 163.35(5) 2_565 . 3_665 ? N1@1 N1@1 N1@1 73.35(5) 2_565 . 4_465 ? N1@1 N1@1 N1@1 73.35(5) 2_565 . 3_655 ? N1@1 N1@1 N1@1 163.35(5) 2_565 . 4_565 ? N1@1 N1@1 N1@1 74.86(3) 2_565 . 5_556 ? N1@1 N1@1 N1@1 74.86(3) 2_565 . 5_555 ? N1@1 N1@1 N1@1 74.86(3) 2_565 . 6_565 ? N1@1 N1@1 N1@1 74.86(3) 2_565 . 6_566 ? N1@1 N1@1 V1@1 41.51(2) 2_565 . 1_555 ? N1@1 N1@1 V1@1 41.51(2) 2_565 . 9_556 ? N1@1 N1@1 V1@1 41.51(2) 2_565 . 17_455 ? N1@1 N1@1 V1@1 41.51(2) 2_565 . 25_455 ? N1@1 N1@1 N1@1 123.38(5) 2_565 . 8_665 ? N1@1 N1@1 N1@1 123.38(5) 2_565 . 8_666 ? V1@1 N1@1 V1@1 71.57(2) 17_555 . 25_555 ? V1@1 N1@1 V1@1 134.68(8) 17_555 . 1_565 ? V1@1 N1@1 V1@1 91.11(3) 17_555 . 9_566 ? V1@1 N1@1 N1@1 80.52(8) 17_555 . 3_665 ? V1@1 N1@1 N1@1 142.59(1) 17_555 . 4_465 ? V1@1 N1@1 N1@1 54.997(6) 17_555 . 3_655 ? V1@1 N1@1 N1@1 54.997(6) 17_555 . 4_565 ? V1@1 N1@1 N1@1 75.14(3) 17_555 . 5_556 ? V1@1 N1@1 N1@1 146.14(5) 17_555 . 5_555 ? V1@1 N1@1 N1@1 117.23(3) 17_555 . 6_565 ? V1@1 N1@1 N1@1 51.01(3) 17_555 . 6_566 ? V1@1 N1@1 V1@1 99.67(2) 17_555 . 1_555 ? V1@1 N1@1 V1@1 71.15(2) 17_555 . 9_556 ? V1@1 N1@1 V1@1 114.14(3) 17_555 . 17_455 ? V1@1 N1@1 V1@1 154.17(6) 17_555 . 25_455 ? V1@1 N1@1 N1@1 106.04(7) 17_555 . 8_665 ? V1@1 N1@1 N1@1 45.55(2) 17_555 . 8_666 ? V1@1 N1@1 V1@1 91.11(3) 25_555 . 1_565 ? V1@1 N1@1 V1@1 134.68(8) 25_555 . 9_566 ? V1@1 N1@1 N1@1 80.52(8) 25_555 . 3_665 ? V1@1 N1@1 N1@1 142.59(1) 25_555 . 4_465 ? V1@1 N1@1 N1@1 54.997(6) 25_555 . 3_655 ? V1@1 N1@1 N1@1 54.997(6) 25_555 . 4_565 ? V1@1 N1@1 N1@1 146.14(5) 25_555 . 5_556 ? V1@1 N1@1 N1@1 75.14(3) 25_555 . 5_555 ? V1@1 N1@1 N1@1 51.01(3) 25_555 . 6_565 ? V1@1 N1@1 N1@1 117.23(3) 25_555 . 6_566 ? V1@1 N1@1 V1@1 71.15(2) 25_555 . 1_555 ? V1@1 N1@1 V1@1 99.67(2) 25_555 . 9_556 ? V1@1 N1@1 V1@1 154.17(6) 25_555 . 17_455 ? V1@1 N1@1 V1@1 114.14(3) 25_555 . 25_455 ? V1@1 N1@1 N1@1 45.55(2) 25_555 . 8_665 ? V1@1 N1@1 N1@1 106.04(7) 25_555 . 8_666 ? V1@1 N1@1 V1@1 71.57(2) 1_565 . 9_566 ? V1@1 N1@1 N1@1 54.997(6) 1_565 . 3_665 ? V1@1 N1@1 N1@1 54.997(6) 1_565 . 4_465 ? V1@1 N1@1 N1@1 142.59(1) 1_565 . 3_655 ? V1@1 N1@1 N1@1 80.52(8) 1_565 . 4_565 ? V1@1 N1@1 N1@1 117.23(3) 1_565 . 5_556 ? V1@1 N1@1 N1@1 51.01(3) 1_565 . 5_555 ? V1@1 N1@1 N1@1 75.14(3) 1_565 . 6_565 ? V1@1 N1@1 N1@1 146.14(5) 1_565 . 6_566 ? V1@1 N1@1 V1@1 114.14(3) 1_565 . 1_555 ? V1@1 N1@1 V1@1 154.17(6) 1_565 . 9_556 ? V1@1 N1@1 V1@1 99.67(2) 1_565 . 17_455 ? V1@1 N1@1 V1@1 71.15(2) 1_565 . 25_455 ? V1@1 N1@1 N1@1 45.55(2) 1_565 . 8_665 ? V1@1 N1@1 N1@1 106.04(7) 1_565 . 8_666 ? V1@1 N1@1 N1@1 54.997(6) 9_566 . 3_665 ? V1@1 N1@1 N1@1 54.997(6) 9_566 . 4_465 ? V1@1 N1@1 N1@1 142.59(1) 9_566 . 3_655 ? V1@1 N1@1 N1@1 80.52(8) 9_566 . 4_565 ? V1@1 N1@1 N1@1 51.01(3) 9_566 . 5_556 ? V1@1 N1@1 N1@1 117.23(3) 9_566 . 5_555 ? V1@1 N1@1 N1@1 146.14(5) 9_566 . 6_565 ? V1@1 N1@1 N1@1 75.14(3) 9_566 . 6_566 ? V1@1 N1@1 V1@1 154.17(6) 9_566 . 1_555 ? V1@1 N1@1 V1@1 114.14(3) 9_566 . 9_556 ? V1@1 N1@1 V1@1 71.15(2) 9_566 . 17_455 ? V1@1 N1@1 V1@1 99.67(2) 9_566 . 25_455 ? V1@1 N1@1 N1@1 106.04(7) 9_566 . 8_665 ? V1@1 N1@1 N1@1 45.55(2) 9_566 . 8_666 ? N1@1 N1@1 N1@1 90 3_665 . 4_465 ? N1@1 N1@1 N1@1 123.3(1) 3_665 . 3_655 ? N1@1 N1@1 N1@1 33.3(1) 3_665 . 4_565 ? N1@1 N1@1 N1@1 100.101(5) 3_665 . 5_556 ? N1@1 N1@1 N1@1 100.101(5) 3_665 . 5_555 ? N1@1 N1@1 N1@1 108.97(5) 3_665 . 6_565 ? N1@1 N1@1 N1@1 108.97(5) 3_665 . 6_566 ? N1@1 N1@1 V1@1 149.80(5) 3_665 . 1_555 ? N1@1 N1@1 V1@1 149.80(5) 3_665 . 9_556 ? N1@1 N1@1 V1@1 124.79(2) 3_665 . 17_455 ? N1@1 N1@1 V1@1 124.79(2) 3_665 . 25_455 ? N1@1 N1@1 N1@1 58.19(6) 3_665 . 8_665 ? N1@1 N1@1 N1@1 58.19(6) 3_665 . 8_666 ? N1@1 N1@1 N1@1 146.7(1) 4_465 . 3_655 ? N1@1 N1@1 N1@1 123.3(1) 4_465 . 4_565 ? N1@1 N1@1 N1@1 71.03(5) 4_465 . 5_556 ? N1@1 N1@1 N1@1 71.03(5) 4_465 . 5_555 ? N1@1 N1@1 N1@1 100.101(5) 4_465 . 6_565 ? N1@1 N1@1 N1@1 100.101(5) 4_465 . 6_566 ? N1@1 N1@1 V1@1 106.07(6) 4_465 . 1_555 ? N1@1 N1@1 V1@1 106.07(6) 4_465 . 9_556 ? N1@1 N1@1 V1@1 45.11(3) 4_465 . 17_455 ? N1@1 N1@1 V1@1 45.11(3) 4_465 . 25_455 ? N1@1 N1@1 N1@1 99.07(1) 4_465 . 8_665 ? N1@1 N1@1 N1@1 99.07(1) 4_465 . 8_666 ? N1@1 N1@1 N1@1 90 3_655 . 4_565 ? N1@1 N1@1 N1@1 100.101(5) 3_655 . 5_556 ? N1@1 N1@1 N1@1 100.101(5) 3_655 . 5_555 ? N1@1 N1@1 N1@1 71.03(5) 3_655 . 6_565 ? N1@1 N1@1 N1@1 71.03(5) 3_655 . 6_566 ? N1@1 N1@1 V1@1 45.11(3) 3_655 . 1_555 ? N1@1 N1@1 V1@1 45.11(3) 3_655 . 9_556 ? N1@1 N1@1 V1@1 106.07(6) 3_655 . 17_455 ? N1@1 N1@1 V1@1 106.07(6) 3_655 . 25_455 ? N1@1 N1@1 N1@1 99.07(1) 3_655 . 8_665 ? N1@1 N1@1 N1@1 99.07(1) 3_655 . 8_666 ? N1@1 N1@1 N1@1 108.97(5) 4_565 . 5_556 ? N1@1 N1@1 N1@1 108.97(5) 4_565 . 5_555 ? N1@1 N1@1 N1@1 100.101(5) 4_565 . 6_565 ? N1@1 N1@1 N1@1 100.101(5) 4_565 . 6_566 ? N1@1 N1@1 V1@1 124.79(2) 4_565 . 1_555 ? N1@1 N1@1 V1@1 124.79(2) 4_565 . 9_556 ? N1@1 N1@1 V1@1 149.80(5) 4_565 . 17_455 ? N1@1 N1@1 V1@1 149.80(5) 4_565 . 25_455 ? N1@1 N1@1 N1@1 58.19(6) 4_565 . 8_665 ? N1@1 N1@1 N1@1 58.19(6) 4_565 . 8_666 ? N1@1 N1@1 N1@1 136.66(9) 5_556 . 5_555 ? N1@1 N1@1 N1@1 149.73(6) 5_556 . 6_565 ? N1@1 N1@1 N1@1 30.27(6) 5_556 . 6_566 ? N1@1 N1@1 V1@1 109.19(3) 5_556 . 1_555 ? N1@1 N1@1 V1@1 63.132(3) 5_556 . 9_556 ? N1@1 N1@1 V1@1 43.97(3) 5_556 . 17_455 ? N1@1 N1@1 V1@1 93.49(6) 5_556 . 25_455 ? N1@1 N1@1 N1@1 156.88(5) 5_556 . 8_665 ? N1@1 N1@1 N1@1 50.78(1) 5_556 . 8_666 ? N1@1 N1@1 N1@1 30.27(6) 5_555 . 6_565 ? N1@1 N1@1 N1@1 149.73(6) 5_555 . 6_566 ? N1@1 N1@1 V1@1 63.132(3) 5_555 . 1_555 ? N1@1 N1@1 V1@1 109.19(3) 5_555 . 9_556 ? N1@1 N1@1 V1@1 93.49(6) 5_555 . 17_455 ? N1@1 N1@1 V1@1 43.97(3) 5_555 . 25_455 ? N1@1 N1@1 N1@1 50.78(1) 5_555 . 8_665 ? N1@1 N1@1 N1@1 156.88(5) 5_555 . 8_666 ? N1@1 N1@1 N1@1 136.66(9) 6_565 . 6_566 ? N1@1 N1@1 V1@1 43.97(3) 6_565 . 1_555 ? N1@1 N1@1 V1@1 93.49(6) 6_565 . 9_556 ? N1@1 N1@1 V1@1 109.19(3) 6_565 . 17_455 ? N1@1 N1@1 V1@1 63.132(3) 6_565 . 25_455 ? N1@1 N1@1 N1@1 50.78(1) 6_565 . 8_665 ? N1@1 N1@1 N1@1 156.88(5) 6_565 . 8_666 ? N1@1 N1@1 V1@1 93.49(6) 6_566 . 1_555 ? N1@1 N1@1 V1@1 43.97(3) 6_566 . 9_556 ? N1@1 N1@1 V1@1 63.132(3) 6_566 . 17_455 ? N1@1 N1@1 V1@1 109.19(3) 6_566 . 25_455 ? N1@1 N1@1 N1@1 156.88(5) 6_566 . 8_665 ? N1@1 N1@1 N1@1 50.78(1) 6_566 . 8_666 ? V1@1 N1@1 V1@1 49.67(2) 1_555 . 9_556 ? V1@1 N1@1 V1@1 83.03(4) 1_555 . 17_455 ? V1@1 N1@1 V1@1 61.70(3) 1_555 . 25_455 ? V1@1 N1@1 N1@1 93.51(3) 1_555 . 8_665 ? V1@1 N1@1 N1@1 139.70(3) 1_555 . 8_666 ? V1@1 N1@1 V1@1 61.70(3) 9_556 . 17_455 ? V1@1 N1@1 V1@1 83.03(4) 9_556 . 25_455 ? V1@1 N1@1 N1@1 139.70(3) 9_556 . 8_665 ? V1@1 N1@1 N1@1 93.51(3) 9_556 . 8_666 ? V1@1 N1@1 V1@1 49.67(2) 17_455 . 25_455 ? V1@1 N1@1 N1@1 139.70(3) 17_455 . 8_665 ? V1@1 N1@1 N1@1 93.51(3) 17_455 . 8_666 ? V1@1 N1@1 N1@1 93.51(3) 25_455 . 8_665 ? V1@1 N1@1 N1@1 139.70(3) 25_455 . 8_666 ? N1@1 N1@1 N1@1 113.2(1) 8_665 . 8_666 ? 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 V1@1 N1@1 2.1303(6) . 8_655 ? V1@1 N1@1 2.1303(6) . 2_565 ? V1@1 N1@1 2.1303(6) . 6_565 ? V1@1 N1@1 2.1303(6) . 4_455 ? V1@1 N1@1 2.1303(6) . 7_455 ? V1@1 N1@1 2.1303(6) . 1_545 ? V1@1 N1@1 2.1303(6) . 5_545 ? V1@1 N1@1 2.1303(6) . 3_655 ? V1@1 V1@1 2.4914(1) . 9_555 ? V1@1 V1@1 2.4914(1) . 9_556 ? V1@1 N1@1 2.966(1) . 1_555 ? V1@1 N1@1 2.966(1) . 2_555 ? V1@1 N1@1 2.966(1) . 3_555 ? V1@1 N1@1 2.966(1) . 4_555 ? V1@1 N1@1 2.966(1) . 5_555 ? V1@1 N1@1 2.966(1) . 6_555 ? V1@1 N1@1 2.966(1) . 7_555 ? V1@1 N1@1 2.966(1) . 8_555 ? V1@1 V1@1 3.0416(1) . 25_555 ? V1@1 V1@1 3.0416(1) . 25_455 ? V1@1 V1@1 3.0416(1) . 25_545 ? V1@1 V1@1 3.0416(1) . 25_445 ? N1@1 N1@1 1.400(3) . 2_565 ? N1@1 V1@1 2.1303(6) . 17_555 ? N1@1 V1@1 2.1303(6) . 25_555 ? N1@1 V1@1 2.1303(6) . 1_565 ? N1@1 V1@1 2.1303(6) . 9_566 ? N1@1 N1@1 2.444(1) . 3_665 ? N1@1 N1@1 2.444(1) . 4_465 ? N1@1 N1@1 2.444(1) . 3_655 ? N1@1 N1@1 2.444(1) . 4_565 ? N1@1 N1@1 2.6809(9) . 5_556 ? N1@1 N1@1 2.6809(9) . 5_555 ? N1@1 N1@1 2.6809(9) . 6_565 ? N1@1 N1@1 2.6809(9) . 6_566 ? N1@1 V1@1 2.966(1) . 1_555 ? N1@1 V1@1 2.966(1) . 9_556 ? N1@1 V1@1 2.966(1) . 17_455 ? N1@1 V1@1 2.966(1) . 25_455 ? N1@1 N1@1 2.984(2) . 8_665 ? N1@1 N1@1 2.984(2) . 8_666 ? loop_ _pd_peak_id _refln_index_h _refln_index_k _refln_index_l _pd_peak_2theta_centroid _pd_peak_d_spacing _pd_peak_intensity _rietan_i100_meas _refln_f_cal _pd_peak_width_2theta 1 1 1 0 14.156 3.04161 - - 50.7069 0.16149 2 0 0 2 17.304 2.49136 - - 33.3152 0.16148 3 2 0 0 20.071 2.15074 3.21323 19.43 67.8869 0.16200 4 1 1 2 22.426 1.92735 - - 76.1719 0.16283 5 2 1 1 24.109 1.79459 - - 16.8286 0.16366 6 2 0 2 26.619 1.62802 - - 52.0097 0.16524 7 2 2 0 28.534 1.52081 - - 52.7136 0.16674 8 3 1 0 31.987 1.36025 - - 55.9478 0.17005 9 2 2 2 33.563 1.29807 - - 46.1959 0.17183 10 2 1 3 34.689 1.25716 0.11442 0.69 10.8169 0.17321 11 0 0 4 35.019 1.24568 0.44940 2.72 61.1618 0.17363 12 3 1 2 36.591 1.19389 1.19211 7.21 36.8207 0.17572 13 3 2 1 37.692 1.16023 0.12219 0.74 12.1192 0.17729 14 1 1 4 37.946 1.15275 0.47188 2.85 33.7658 0.17766 15 2 0 4 40.692 1.07793 0.63441 3.84 41.1801 0.18197 16 4 0 0 40.793 1.07537 0.13095 0.79 26.5416 0.18214 17 4 1 1 43.065 1.02112 0.00265 0.02 2.0290 0.18610 18 3 3 0 43.389 1.01387 0.18187 1.10 33.4353 0.18669 19 4 0 2 44.617 0.98732 0.71212 4.31 47.9106 0.18900 20 3 2 3 45.510 0.96896 0.05374 0.33 9.4943 0.19074 21 2 2 4 45.774 0.96367 0.37764 2.28 35.7689 0.19127 22 4 2 0 45.866 0.96184 0.34308 2.08 34.1488 0.19145