#------------------------------------------------------------------------------ #$Date: 2025-07-01 14:24:37 +0300 (Tue, 01 Jul 2025) $ #$Revision: 1246 $ #$URL: svn://localhost/testcod/cif/4/30/00/4300017.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_4300017 loop_ _publ_author_name 'Wen, He-Rui' 'Li, Cheng-Hui' 'Song, You' 'Zuo, Jing-Lin' 'Zhang, Bin' 'You, Xiao-Zeng' _publ_section_title ; Synthesis and Magnetic Properties of a Highly Conducting Neutral Nickel Complex with a Highly Conjugated Tetrathiafulvalenedithiolate Ligand ; _journal_issue 17 _journal_name_full 'Inorganic Chemistry' _journal_page_first 6837 _journal_page_last 6839 _journal_paper_doi 10.1021/ic070264n _journal_volume 46 _journal_year 2007 _chemical_formula_sum 'C20 H8 Ni S12' _chemical_formula_weight 691.70 _space_group_IT_number 2 _space_group_name_Hall '-P 1' _space_group_name_H-M_alt 'P -1' _symmetry_cell_setting triclinic _symmetry_space_group_name_H-M 'P -1' _audit_creation_date 2007-01-10T19:30 _audit_creation_method 'from EXP file using GSAS2CIF' _audit_update_record ' 2007-01-10T19:30 Initial CIF as created by GSAS2CIF' _cell_angle_alpha 87.141(21) _cell_angle_beta 93.624(35) _cell_angle_gamma 111.799(12) _cell_formula_units_Z 1 _cell_length_a 6.7203(16) _cell_length_b 7.3808(12) _cell_length_c 12.5627(33) _cell_volume 577.2(2) _computing_structure_refinement GSAS _diffrn_radiation_polarisn_ratio 0.7 _diffrn_radiation_probe x-ray _exptl_absorpt_correction_T_max 1.30452 _exptl_absorpt_correction_T_min 1.30051 _exptl_absorpt_process_details ; GSAS Absorption/surface roughness correction: function number 0 Debye-Scherrer absorption correction Term (= MU.r/wave) = -0.10000 Correction is not refined. ; _pd_block_id 2007-01-10T19:30|NIBTDT|nibtdt.cif|bruker _pd_calc_method 'Rietveld Refinement' _pd_meas_number_of_points 3850 _pd_phase_name nibtdt _pd_proc_info_datetime 2007-01-10T19:30:29 _pd_proc_ls_background_function ; GSAS Background function number 7 with 36 terms. Linear interpolation 1: 452.892 2: 257.141 3: 177.762 4: 111.872 5: 175.320 6: 149.804 7: 170.107 8: 102.317 9: 134.352 10: 168.281 11: 231.499 12: 206.713 13: 269.505 14: 219.439 15: 238.607 16: 207.586 17: 143.607 18: 191.464 19: 20.9574 20: 119.656 21: 115.919 22: 93.3562 23: -41.2738 24: 140.127 25: 64.8658 26: 70.5044 27: 23.0566 28: 88.6404 29: 62.8996 30: 143.226 31: 27.7865 32: 70.1279 33: 63.6138 34: 89.8277 35: 85.6269 36: 92.6308 ; _pd_proc_ls_peak_cutoff 0.00500 _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) = ******** #2(GV) = ******** #3(GW) = 2161.060 #4(GP) = 2013.670 #5(LX) = 20.499 #6(LY) = 0.109 #7(S/L) = 0.0548 #8(H/L) = 0.0548 #9(trns) = -156.84 #10(shft)= -68.9634 #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 0.0843 _pd_proc_ls_prof_wR_expected 0.0658 _pd_proc_ls_prof_wR_factor 0.1253 _pd_proc_number_of_points 3850 _refine_ls_goodness_of_fit_all 1.91 _refine_ls_matrix_type full _refine_ls_number_parameters 114 _refine_ls_number_restraints 85 _refine_ls_R_Fsqd_factor 0.08240 _refine_ls_shift/su_max 2.46 _refine_ls_shift/su_mean 0.12 _reflns_d_resolution_high 1.588 _reflns_d_resolution_low 12.533 _reflns_limit_h_max 4 _reflns_limit_h_min 0 _reflns_limit_k_max 4 _reflns_limit_k_min -4 _reflns_limit_l_max 8 _reflns_limit_l_min -8 _reflns_number_total 594 _cod_data_source_file ic070264n-file004.cif _cod_data_source_block NIBTDT_publ _cod_original_cell_volume 577.17(22) _cod_database_code 4300017 _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 -1 -x,-y,-z 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 Ni Ni1 0.0 0.0 0.0 1.0 Uiso 0.01525 1 S S1 0.261(14) -0.01(4) 0.110(16) 1.0 Uiso 0.01525 2 S S2 -0.116(14) 0.144(29) 0.118(14) 1.0 Uiso 0.01525 2 S S3 0.406(13) 0.147(17) 0.329(10) 1.0 Uiso 0.01525 2 S S4 0.041(11) 0.272(28) 0.341(10) 1.0 Uiso 0.01525 2 S S5 0.541(8) 0.251(12) 0.570(7) 1.0 Uiso 0.01525 2 S S6 0.173(11) 0.382(22) 0.584(9) 1.0 Uiso 0.01525 2 C C1 0.222(11) 0.099(21) 0.221(5) 1.0 Uiso 0.01525 2 C C2 0.061(11) 0.164(20) 0.224(5) 1.0 Uiso 0.01525 2 C C3 0.256(8) 0.233(22) 0.408(7) 1.0 Uiso 0.01525 2 C C4 0.322(7) 0.293(15) 0.508(6) 1.0 Uiso 0.01525 2 C C5 0.516(9) 0.349(20) 0.688(5) 1.0 Uiso 0.01525 2 C C6 0.345(9) 0.409(23) 0.695(5) 1.0 Uiso 0.01525 2 C C7 0.313(6) 0.484(12) 0.788(4) 1.0 Uiso 0.01525 2 C C8 0.445(7) 0.489(12) 0.876(4) 1.0 Uiso 0.01525 2 C C9 0.623(7) 0.434(18) 0.869(4) 1.0 Uiso 0.01525 2 C C10 0.651(6) 0.355(12) 0.776(4) 1.0 Uiso 0.01525 2 H H1 0.194(10) 0.525(14) 0.792(6) 1.0 Uiso 0.01525 2 H H2 0.431(9) 0.551(11) 0.939(4) 1.0 Uiso 0.01525 2 H H3 0.717(10) 0.440(25) 0.930(5) 1.0 Uiso 0.01525 2 H H4 0.772(10) 0.317(14) 0.771(6) 1.0 Uiso 0.01525 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 Ni 1.0 0.000 0.000 12.8376 3.87850 7.29200 0.25650 4.44380 12.1763 2.38000 66.3421 1.03410 International_Tables_Vol_C S 12.0 0.000 0.000 6.90530 1.46790 5.20340 22.2151 1.43790 0.25360 1.58630 56.1720 0.86690 International_Tables_Vol_C C 20.0 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 H 8.0 0.000 0.000 0.49300 10.5109 0.32291 26.1257 0.14019 3.14236 0.04081 57.7997 0.00304 International_Tables_Vol_C loop_ _diffrn_radiation_wavelength _diffrn_radiation_wavelength_wt _diffrn_radiation_type _diffrn_radiation_wavelength_id 1.541844 1.000 K\a~1~ 1 1.544300 0.500 K\a~2~ 2