#------------------------------------------------------------------------------ #$Date: 2016-02-14 16:26:36 +0200 (Sun, 14 Feb 2016) $ #$Revision: 176435 $ #$URL: file:///home/coder/svn-repositories/cod/cif/1/00/40/1004014.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_1004014 loop_ _publ_author_name 'Cario, L.' 'Gal, Z. A.' 'Braun, T. P.' 'DiSalvo, F. J.' 'Blaschkowski, B.' 'Meyer, H. J.' _publ_section_title ; Ln3T2N6 (Ln=La, Ce, Pr; T=Ta, Nb), a New Family of Ternary Nitrides Isotypic to a High Tc Cuprate Superconductor ; _journal_name_full 'Journal of Solid State Chemistry' _journal_page_first 90 _journal_page_last 95 _journal_paper_doi 10.1006/jssc.2001.9359 _journal_volume 162 _journal_year 2001 _chemical_formula_moiety ? _chemical_formula_sum 'La3 N6 Ta1.8' _chemical_formula_weight 826.50 _chemical_melting_point ? _chemical_name_common 'Lanthanum three tantalum two hexanitride' _chemical_name_systematic ? _space_group_IT_number 139 _symmetry_cell_setting tetragonal _symmetry_space_group_name_Hall '-I 4 2' _symmetry_space_group_name_H-M 'I 4/m m m' _atom_sites_solution_hydrogens geom _atom_sites_solution_primary direct _atom_sites_solution_secondary difmap _audit_creation_method SHELXL-97 _cell_angle_alpha 90.00 _cell_angle_beta 90.00 _cell_angle_gamma 90.00 _cell_formula_units_Z 2 _cell_length_a 4.0399(6) _cell_length_b 4.0399(6) _cell_length_c 20.185(4) _cell_measurement_reflns_used 439 _cell_measurement_temperature 155(5) _cell_measurement_theta_max 27.87 _cell_measurement_theta_min 2.02 _cell_volume 329.44(10) _computing_cell_refinement 'Brucker Smart 5.050' _computing_data_collection 'Brucker Smart 5.050' _computing_data_reduction 'SHELXL-97 (Sheldrick, 1997)' _computing_molecular_graphics ? _computing_publication_material ? _computing_structure_refinement 'SHELXL-97 (Sheldrick, 1997)' _computing_structure_solution ? _diffrn_ambient_temperature 293(2) _diffrn_detector_area_resol_mean ? _diffrn_measured_fraction_theta_full 0.948 _diffrn_measured_fraction_theta_max 0.948 _diffrn_measurement_device_type 'Bruker Smart CCD' _diffrn_measurement_method w-scan _diffrn_radiation_monochromator graphite _diffrn_radiation_source 'fine-focus sealed tube' _diffrn_radiation_type MoK\a _diffrn_radiation_wavelength 0.71073 _diffrn_reflns_av_R_equivalents 0.0601 _diffrn_reflns_av_sigmaI/netI 0.0288 _diffrn_reflns_limit_h_max 5 _diffrn_reflns_limit_h_min -2 _diffrn_reflns_limit_k_max 5 _diffrn_reflns_limit_k_min -4 _diffrn_reflns_limit_l_max 25 _diffrn_reflns_limit_l_min -23 _diffrn_reflns_number 873 _diffrn_reflns_theta_full 27.87 _diffrn_reflns_theta_max 27.87 _diffrn_reflns_theta_min 2.02 _diffrn_standards_decay_% ? _diffrn_standards_interval_count ? _diffrn_standards_interval_time ? _diffrn_standards_number 0 _exptl_absorpt_coefficient_mu 48.736 _exptl_absorpt_correction_T_max 0.44372 _exptl_absorpt_correction_T_min 0.13355 _exptl_absorpt_correction_type analytical _exptl_absorpt_process_details 'Gaussian face-indexed absorption correction' _exptl_crystal_colour Black _exptl_crystal_density_diffrn 8.332 _exptl_crystal_density_meas ? _exptl_crystal_density_method 'not measured' _exptl_crystal_description 'truncated parallelepiped' _exptl_crystal_F_000 689 _exptl_crystal_size_max 0.076 _exptl_crystal_size_mid 0.042 _exptl_crystal_size_min 0.017 _refine_diff_density_max 1.552 _refine_diff_density_min -2.893 _refine_diff_density_rms 0.482 _refine_ls_extinction_coef 0.0017(3) _refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc^2^\l^3^/sin(2\q)]^-1/4^ _refine_ls_extinction_method SHELXL _refine_ls_goodness_of_fit_ref 1.189 _refine_ls_hydrogen_treatment mixed _refine_ls_matrix_type full _refine_ls_number_parameters 15 _refine_ls_number_reflns 147 _refine_ls_number_restraints 0 _refine_ls_restrained_S_all 1.189 _refine_ls_R_factor_all 0.0341 _refine_ls_R_factor_gt 0.0243 _refine_ls_shift/su_max 0.000 _refine_ls_shift/su_mean 0.000 _refine_ls_structure_factor_coef Fsqd _refine_ls_weighting_details 'calc w=1/[\s^2^(Fo^2^)+(0.0000P)^2^+54.5734P] where P=(Fo^2^+2Fc^2^)/3' _refine_ls_weighting_scheme calc _refine_ls_wR_factor_gt 0.0506 _refine_ls_wR_factor_ref 0.0671 _reflns_number_gt 130 _reflns_number_total 147 _reflns_threshold_expression >2sigma(I) _cod_depositor_comments ; The following automatic conversions were performed: '_symmetry_cell_setting' value 'Tetragonal' changed to 'tetragonal' according to '/home/saulius/struct/CIF-dictionaries/cif_core.dic' dictionary named 'cif_core.dic' version 2.4.1 from 2010-06-29. '_exptl_absorpt_correction_type' value 'Analytical' changed to 'analytical' 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 Fixing incorrect cif tag. _atom_site_type_symbol symbol was changed to _atom_site_Wyckoff_symbol. For the correct values, the original paper at http://www.sciencedirect.com/science/article/pii/S0022459601993594# was consulted. Antanas Vaitkus 2013-03-08 Correcting syntax of Wyckoff letters. However, the Wyckoff letter for the N2 atom might be incorrect (as judged from the N2 coordinates); bu the original paper specifies 4e as the Wyckoff position for N2... Saulius Gra\