#------------------------------------------------------------------------------ #$Date: 2016-03-21 05:34:46 +0200 (Mon, 21 Mar 2016) $ #$Revision: 178485 $ #$URL: file:///home/coder/svn-repositories/cod/cif/4/03/06/4030616.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_4030616 loop_ _publ_author_name 'Jacobs, H.' 'Niewa, R.' _publ_section_title ; Synthesis and crystal structure of a sodium nitrido tungstate (VI), Na3WN3 ; _journal_name_full 'European Journal of Solid State and Inorganic Chemistry' _journal_page_first 105 _journal_page_last 113 _journal_volume 31 _journal_year 1994 _chemical_formula_sum 'N3 Na3 W' _chemical_formula_weight 294.83 _space_group_IT_number 9 _symmetry_cell_setting monoclinic _symmetry_Int_Tables_number 9 _symmetry_space_group_name_Hall 'C -2yc' _symmetry_space_group_name_H-M 'C 1 c 1' _cell_angle_alpha 90 _cell_angle_beta 117.48(3) _cell_angle_gamma 90 _cell_formula_units_Z 8 _cell_length_a 13.810(8) _cell_length_b 10.983(1) _cell_length_c 6.395(1) _cell_volume 860.5(6) _diffrn_ambient_temperature 293 _diffrn_radiation_probe x-ray _diffrn_radiation_type aGK\a _diffrn_radiation_wavelength 0.56 _exptl_absorpt_coefficient_mu 14.516 _exptl_crystal_density_diffrn 4.552 _refine_ls_number_parameters 66 _refine_ls_number_reflns 3266 _refine_ls_R_factor_gt 0.051 _refine_ls_wR_factor_gt 0.062 _cod_data_source_file EJSSIC-1994-31-105-113.cif _cod_data_source_block Na3WN3 _cod_original_sg_symbol_H-M 'C c' _cod_database_code 4030616 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 x,y,z 2 x,-y,1/2+z 3 1/2+x,1/2+y,z 4 1/2+x,1/2-y,1/2+z loop_ _atom_site_aniso_label _atom_site_aniso_U_11 _atom_site_aniso_U_22 _atom_site_aniso_U_33 _atom_site_aniso_U_23 _atom_site_aniso_U_13 _atom_site_aniso_U_12 W1 0.0055(1) 0.0011(1) 0.0070(1) -0.0003(1) 0.0021(1) 0.0000(1) W2 0.0104(1) 0.0097(1) 0.0097(1) 0.0013(1) 0.0045(1) 0.0026(1) loop_ _atom_site_label _atom_site_type_symbol _atom_site_thermal_displace_type _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy _atom_site_U_iso_or_equiv W1 W Uani 0.00000 0.23762(3) 0.00000 1.000 0.0049(1) W2 W Uani 0.25013(5) 0.25058(5) 0.56880(10) 1.000 0.0100(1) N1 N Uiso 0.0020(10) 0.3940(10) 0.900(3) 1.000 0.019(3) N2 N Uiso 0.031(2) 0.127(2) 0.840(5) 1.000 0.041(5) N3 N Uiso 0.2460(10) 0.390(2) 0.747(3) 1.000 0.024(4) N4 N Uiso 0.2920(10) 0.128(2) 0.787(3) 1.000 0.019(3) N5 N Uiso 0.603(2) 0.281(2) 0.823(2) 1.000 0.029(4) N6 N Uiso 0.354(2) 0.293(2) 0.454(3) 1.000 0.042(5) Na1 Na Uiso 0.4929(8) 0.2191(8) 0.020(2) 1.000 0.0253(13) Na2 Na Uiso 0.3784(8) 0.0170(7) 0.5640(10) 1.000 0.0177(13) Na3 Na Uiso 0.6250(7) 0.0170(7) 0.8150(10) 1.000 0.0152(11) Na4 Na Uiso 0.2370(10) 0.2480(10) 0.029(2) 1.000 0.046(3) Na5 Na Uiso 0.6166(8) 0.5260(10) 0.629(2) 1.000 0.029(3) Na6 Na Uiso 0.3670(10) 0.4870(10) 0.135(2) 1.000 0.046(3) loop_ _atom_type_symbol _atom_type_description _atom_type_scat_dispersion_real _atom_type_scat_dispersion_imag _atom_type_scat_source N N 0.0030 0.0019 ' International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' Na Na 0.0218 0.0150 ' International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' W W -0.4201 4.6430 ' 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 _geom_angle_site_symmetry_1 _geom_angle_site_symmetry_3 _geom_angle_publ_flag N1 W1 N2 113.3(10) 1_554 1_554 yes N1 W1 N5 110.8(9) 1_554 4_454 yes N1 W1 N6 107.0(8) 1_554 4_454 yes N2 W1 N5 107.2(12) 1_554 4_454 yes N2 W1 N6 107.9(11) 1_554 4_454 yes N5 W1 N6 110.6(10) 4_454 4_454 yes N3 W2 N4 102.7(8) . . yes N3 W2 N6 105.2(8) . . yes N3 W2 N5 108.4(9) . 4_454 yes N4 W2 N6 115.8(8) . . yes N4 W2 N5 109.3(8) . 4_454 yes N5 W2 N6 114.6(8) 4_454 . yes W1 N5 W2 147.0(14) 4_555 4_555 yes W1 N6 W2 143.3(11) 4_555 . yes loop_ _geom_bond_atom_site_label_1 _geom_bond_atom_site_label_2 _geom_bond_distance _geom_bond_site_symmetry_2 _geom_bond_publ_flag W1 N1 1.837(12) 1_554 yes W1 N2 1.76(3) 1_554 yes W1 N5 1.903(13) 4_454 yes W1 N6 1.93(3) 4_454 yes W2 N3 1.93(2) . yes W2 N4 1.83(2) . yes W2 N6 1.95(3) . yes W2 N5 1.94(2) 4_454 yes loop_ _geom_torsion_atom_site_label_1 _geom_torsion_atom_site_label_2 _geom_torsion_atom_site_label_3 _geom_torsion_atom_site_label_4 _geom_torsion _geom_torsion_site_symmetry_1 _geom_torsion_site_symmetry_3 _geom_torsion_site_symmetry_4 _geom_torsion_publ_flag N1 W1 N5 W2 -45(3) 1_554 4_454 . no N2 W1 N5 W2 79(3) 1_554 4_454 . no N6 W1 N5 W2 -164(2) 4_454 4_454 . no N3 W2 N6 W1 105.4(18) . . 4_555 no N4 W2 N6 W1 -7(2) . . 4_555 no N5 W2 N6 W1 -135.7(17) 4_454 . 4_555 no N3 W2 N5 W1 99(2) . 4_454 . no N4 W2 N5 W1 -150(2) . 4_454 . no N6 W2 N5 W1 -18(3) . 4_454 . no