#------------------------------------------------------------------------------ #$Date: 2013-08-29 18:37:19 +0300 (Thu, 29 Aug 2013) $ #$Revision: 88064 $ #$URL: file:///home/coder/svn-repositories/cod/cif/2/01/31/2013105.cif $ #------------------------------------------------------------------------------ # # This file is available in the Crystallography Open Database (COD), # http://www.crystallography.net/. The original data for this entry # were provided by IUCr Journals, http://journals.iucr.org/. # # The file may be used within the scientific community so long as # proper attribution is given to the journal article from which the # data were obtained. # data_2013105 loop_ _publ_author_name 'Salyer, Pamela A.' 'Barker, Marten G.' 'Blake, Alexander J.' 'Gregory, Duncan H.' 'Wilson, Claire' _publ_section_title ; Lithium niobium disulfide, Li~0.63~NbS~2~ ; _journal_issue 1 _journal_name_full 'Acta Crystallographica Section C' _journal_page_first i4 _journal_page_last i6 _journal_volume 59 _journal_year 2003 _chemical_formula_iupac 'Li0.63 Nb S2' _chemical_formula_sum 'Li0.63 Nb S2' _chemical_formula_weight 161.40 _chemical_name_systematic 'lithium niobium disulfide' _space_group_IT_number 194 _symmetry_cell_setting hexagonal _symmetry_space_group_name_Hall '-P 6c 2c' _symmetry_space_group_name_H-M 'P 63/m m c' _atom_sites_solution_primary direct _atom_sites_solution_secondary difmap _audit_creation_method SHELXL97 _cell_angle_alpha 90 _cell_angle_beta 90 _cell_angle_gamma 120 _cell_formula_units_Z 2 _cell_length_a 3.3477(8) _cell_length_b 3.3477(8) _cell_length_c 12.875(4) _cell_measurement_reflns_used 294 _cell_measurement_temperature 150(2) _cell_measurement_theta_max 27.35 _cell_measurement_theta_min 3.15 _cell_volume 124.96(6) _computing_cell_refinement 'SAINT (Bruker, 2000)' _computing_data_collection 'SMART (Bruker, 2001)' _computing_data_reduction 'SAINT and SHELXTL (Bruker, 1997)' _computing_molecular_graphics 'ATOMS (Dowty, 1998) and SHELXTL (Bruker, 1997)' _computing_publication_material 'SHELXL97 and PLATON (Spek, 2002)' _computing_structure_refinement 'SHELXL97 (Sheldrick, 1997)' _computing_structure_solution 'SIR92 (Altomare et al., 1993)' _diffrn_ambient_temperature 150(2) _diffrn_measured_fraction_theta_full 0.925 _diffrn_measured_fraction_theta_max 0.925 _diffrn_measurement_device_type 'Bruker SMART1000 CCD area-detector' _diffrn_measurement_method \w _diffrn_radiation_monochromator graphite _diffrn_radiation_source 'normal-focus sealed tube' _diffrn_radiation_type MoK\a _diffrn_radiation_wavelength 0.71073 _diffrn_reflns_av_R_equivalents 0.020 _diffrn_reflns_av_sigmaI/netI 0.009 _diffrn_reflns_limit_h_max 4 _diffrn_reflns_limit_h_min -4 _diffrn_reflns_limit_k_max 3 _diffrn_reflns_limit_k_min -2 _diffrn_reflns_limit_l_max 4 _diffrn_reflns_limit_l_min -16 _diffrn_reflns_number 383 _diffrn_reflns_theta_full 27.37 _diffrn_reflns_theta_max 27.37 _diffrn_reflns_theta_min 3.16 _diffrn_standards_decay_% none _diffrn_standards_number 0 _exptl_absorpt_coefficient_mu 6.075 _exptl_absorpt_correction_T_max 0.832 _exptl_absorpt_correction_T_min 0.762 _exptl_absorpt_correction_type multi-scan _exptl_absorpt_process_details '(SHELXTL; Bruker 2001)' _exptl_crystal_colour 'metallic grey' _exptl_crystal_density_diffrn 4.290 _exptl_crystal_density_meas 'not measured' _exptl_crystal_density_method 'not measured' _exptl_crystal_description tablet _exptl_crystal_F_000 150 _exptl_crystal_size_max 0.09 _exptl_crystal_size_mid 0.07 _exptl_crystal_size_min 0.03 _refine_diff_density_max 0.68 _refine_diff_density_min -0.36 _refine_ls_extinction_method none _refine_ls_goodness_of_fit_ref 1.421 _refine_ls_hydrogen_treatment none _refine_ls_matrix_type full _refine_ls_number_parameters 9 _refine_ls_number_reflns 79 _refine_ls_number_restraints 6 _refine_ls_restrained_S_all 1.365 _refine_ls_R_factor_all 0.019 _refine_ls_R_factor_gt 0.018 _refine_ls_shift/su_max <0.001 _refine_ls_shift/su_mean 0.000 _refine_ls_structure_factor_coef Fsqd _refine_ls_weighting_details 'calc w = 1/[\s^2^(Fo^2^)+(0.0215P)^2^+0.2484P] where P=(Fo^2^+2Fc^2^)/3' _refine_ls_weighting_scheme calc _refine_ls_wR_factor_gt 0.043 _refine_ls_wR_factor_ref 0.044 _reflns_number_gt 76 _reflns_number_total 79 _reflns_threshold_expression I>2\s(I) _[local]_cod_data_source_file bc1001.cif _[local]_cod_data_source_block I _[local]_cod_cif_authors_sg_Hall '-p 6c 2c' _cod_depositor_comments ; The following automatic conversions were performed: '_symmetry_cell_setting' value 'Hexagonal' changed to 'hexagonal' according to '/home/saulius/struct/CIF-dictionaries/cif_core.dic' dictionary named 'cif_core.dic' version 2.4.1 from 2010-06-29. Automatic conversion script Id: cif_fix_enum 1527 2010-12-29 10:47:43Z saulius The following automatic conversions were performed: '_symmetry_cell_setting' value 'Hexagonal' changed to 'hexagonal' according to /home/saulius/struct/CIF-dictionaries/cif_core.dic dictionary named 'cif_core.dic' version 2.4.1 from 2010-06-29. Automatic conversion script Id: cif_fix_values 1715 2011-07-08 13:25:40Z adriana ; _cod_database_code 2013105 loop_ _symmetry_equiv_pos_as_xyz 'x, y, z' '-x, -y, z+1/2' '-y, x-y, z' '-x+y, -x, z' 'x-y, x, z+1/2' 'y, -x+y, z+1/2' 'x-y, -y, -z' '-x, -x+y, -z' 'y, x, -z' '-y, -x, -z+1/2' 'x, x-y, -z+1/2' '-x+y, y, -z+1/2' '-x, -y, -z' 'x, y, -z-1/2' 'y, -x+y, -z' 'x-y, x, -z' '-x+y, -x, -z-1/2' '-y, x-y, -z-1/2' '-x+y, y, z' 'x, x-y, z' '-y, -x, z' 'y, x, z-1/2' '-x, -x+y, z-1/2' 'x-y, -y, z-1/2' loop_ _atom_site_label _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_U_iso_or_equiv _atom_site_adp_type _atom_site_calc_flag _atom_site_refinement_flags _atom_site_occupancy _atom_site_disorder_assembly _atom_site_disorder_group _atom_site_type_symbol Nb 0.0000 0.0000 0.2500 0.0063(3) Uani d SU 1 . . Nb S 0.3333 0.6667 0.12824(9) 0.0071(4) Uani d SU 1 . . S Li 0.0000 0.0000 0.0000 0.009(5) Uani d SPU 0.63(6) . . Li loop_ _atom_site_aniso_label _atom_site_aniso_U_11 _atom_site_aniso_U_22 _atom_site_aniso_U_33 _atom_site_aniso_U_12 _atom_site_aniso_U_13 _atom_site_aniso_U_23 Nb 0.0053(3) 0.0053(3) 0.0081(4) 0.00267(16) 0.000 0.000 S 0.0062(5) 0.0062(5) 0.0090(6) 0.0031(2) 0.000 0.000 Li 0.011(8) 0.011(8) 0.006(6) 0.005(4) 0.000 0.000 loop_ _geom_bond_atom_site_label_1 _geom_bond_atom_site_label_2 _geom_bond_site_symmetry_2 _geom_bond_distance _geom_bond_publ_flag Nb S . 2.4886(9) y Nb Li . 3.2188(10) n Nb Nb 1_445 3.3477(8) n S Li . 2.5420(9) y Li Li 1_445 3.3477(8) n loop_ _atom_type_symbol _atom_type_description _atom_type_scat_dispersion_real _atom_type_scat_dispersion_imag _atom_type_scat_source Li Li -0.0003 0.0001 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' S S 0.1246 0.1234 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' Nb Nb -2.0727 0.6215 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' loop_ _geom_angle_atom_site_label_1 _geom_angle_atom_site_label_2 _geom_angle_atom_site_label_3 _geom_angle_site_symmetry_1 _geom_angle_site_symmetry_3 _geom_angle _geom_angle_publ_flag S Nb S 1_445 . 84.54(4) y S Nb S 14_546 . 134.299(17) y S Nb S 14_556 . 78.09(5) y S Nb Li . 2 129.04(2) n S Nb Li . . 50.96(2) n Li Nb Li 2 . 180.0 n S Nb Nb . 1_445 132.268(18) n S Nb Nb . 1_665 47.732(18) n Li Nb Nb . 1_445 90.0 n S Nb Nb . 1_655 90.0 n Nb Nb Nb 1_445 1_665 180.0 n Nb Nb Nb 1_445 1_565 120.0 n Nb Nb Nb 1_665 1_565 60.0 n Nb S Nb 1_665 . 84.54(4) n Nb S Li 1_665 . 134.782(8) n Nb S Li . . 79.55(2) n Li S Li . 1_565 82.37(4) n S Li S 13 . 180.00(4) y S Li S . 1_445 82.37(4) y S Li S . 13_565 97.63(4) y S Li Nb 13 . 130.51(2) n S Li Nb . . 49.49(2) n Nb Li Nb . 13 180.0 n S Li Li . 1_445 131.183(18) n S Li Li . 1_665 48.817(18) n S Li Li 1_545 1_665 90.0 n Nb Li Li . 1_665 90.0 n Li Li Li 1_665 1_445 180.0 n Li Li Li 1_665 1_545 120.0 n Li Li Li 1_445 1_545 60.0 n _cod_database_fobs_code 2013105