#------------------------------------------------------------------------------ #$Date: 2008-01-14 00:15:36 +0200 (Mon, 14 Jan 2008) $ #$Revision: 14 $ #$URL: file:///home/coder/svn-repositories/cod/cif/2/2012637.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_2012637 _journal_name_full 'Acta Crystallographica, Section C' _journal_year 2002 _journal_volume 58 _journal_page_first i50 _journal_page_last i52 _publ_section_title ; Ba~14~Cu~2~In~4~N~7~, a new subnitride with isolated nitridocuprate groups and indium clusters ; loop_ _publ_author_name 'Yamane, Hisanori' 'Sasaki, Shinya' 'Kubota, Shunichi' 'Kajiwara, Takashi' 'Shimada, Masahiko' _chemical_name_common 'barium copper indium nitride' _chemical_formula_moiety 'Ba14 Cu2 In4 N7' _chemical_formula_sum 'Ba14 Cu2 In4 N7' _chemical_formula_structural 'Ba Ba27 N6 (Cu N2)4 (In4)2' _chemical_formula_weight 2607.19 _symmetry_cell_setting monoclinic _symmetry_space_group_name_H-M 'P 2/m' _symmetry_space_group_name_Hall '-P 2y' loop_ _symmetry_equiv_pos_as_xyz 'x, y, z' '-x, y, -z' '-x, -y, -z' 'x, -y, z' _cell_length_a 9.3225(19) _cell_length_b 8.0089(17) _cell_length_c 21.651(5) _cell_angle_alpha 90 _cell_angle_beta 102.263(5) _cell_angle_gamma 90 _cell_volume 1579.7(6) _cell_formula_units_Z 2 _cell_measurement_temperature 293(2) _exptl_crystal_density_diffrn 5.481 _diffrn_ambient_temperature 293(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 Ba1 0.25594(7) 0.24125(7) 0.10195(3) 0.02270(14) Uani d . 1 . . Ba Ba2 0.42305(7) 0.24578(7) 0.30170(3) 0.02326(15) Uani d . 1 . . Ba Ba3 0.82694(6) 0.25274(7) 0.08070(3) 0.01840(13) Uani d . 1 . . Ba Ba4 0.16404(9) 0.5000 0.40728(4) 0.01613(17) Uani d S 1 . . Ba Ba5 0.24922(9) 0.5000 0.58451(4) 0.01539(17) Uani d S 1 . . Ba Ba6 0.08425(9) 0.0000 0.21101(4) 0.01703(18) Uani d S 1 . . Ba Ba7 0.16238(10) 0.0000 0.40723(4) 0.02093(19) Uani d S 1 . . Ba Ba8 0.24943(10) 0.0000 0.58943(4) 0.02001(19) Uani d S 1 . . Ba Ba9 0.60738(9) 0.0000 0.18409(5) 0.02102(19) Uani d S 1 . . Ba Ba10 0.5000 0.23813(12) 0.5000 0.0398(3) Uani d S 1 . . Ba Ba11 0.5000 0.5000 0.0000 0.0258(3) Uani d S 1 . . Ba Ba12 0.5000 0.0000 0.0000 0.0324(3) Uani d S 1 . . Ba In1 0.13605(9) 0.29393(9) 0.71845(4) 0.02444(18) Uani d . 1 . . In In2 0.05646(12) 0.5000 0.21941(6) 0.0240(2) Uani d S 1 . . In In3 0.64793(13) 0.5000 0.19432(6) 0.0281(3) Uani d S 1 . . In Cu1 0.0000 0.24712(19) 0.5000 0.0151(3) Uani d S 1 . . Cu Cu2 0.0000 0.5000 0.0000 0.0145(5) Uani d S 1 . . Cu Cu3 0.0000 0.0000 0.0000 0.0162(5) Uani d S 1 . . Cu N1 0.2005(8) 0.2450(9) 0.4959(4) 0.0182(16) Uani d . 1 . . N N2 0.2070(12) 0.5000 0.0060(6) 0.018(2) Uani d S 1 . . N N3 0.4530(14) 0.5000 0.3969(7) 0.031(3) Uani d S 1 . . N N4 0.0327(13) 0.0000 0.0890(6) 0.020(2) Uani d S 1 . . N N5 0.3598(13) 0.0000 0.2075(6) 0.022(3) Uani d S 1 . . N N6 0.4475(17) 0.0000 0.3861(6) 0.034(3) Uani d S 1 . . N 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 Ba1 0.0235(3) 0.0219(3) 0.0217(3) -0.0029(2) 0.0027(2) 0.0040(3) Ba2 0.0277(3) 0.0172(3) 0.0240(3) -0.0019(2) 0.0036(3) -0.0004(3) Ba3 0.0217(3) 0.0150(3) 0.0196(3) 0.0035(2) 0.0067(2) 0.0035(2) Ba4 0.0153(4) 0.0153(4) 0.0172(4) 0.000 0.0020(3) 0.000 Ba5 0.0157(4) 0.0140(4) 0.0170(4) 0.000 0.0046(3) 0.000 Ba6 0.0170(4) 0.0186(4) 0.0159(4) 0.000 0.0042(3) 0.000 Ba7 0.0303(5) 0.0158(4) 0.0173(4) 0.000 0.0065(4) 0.000 Ba8 0.0265(5) 0.0144(4) 0.0178(4) 0.000 0.0018(4) 0.000 Ba9 0.0163(4) 0.0222(4) 0.0254(5) 0.000 0.0062(4) 0.000 Ba10 0.0156(4) 0.0265(5) 0.0816(10) 0.000 0.0197(5) 0.000 Ba11 0.0132(6) 0.0263(6) 0.0371(8) 0.000 0.0037(6) 0.000 Ba12 0.0302(8) 0.0333(7) 0.0331(8) 0.000 0.0052(7) 0.000 In1 0.0304(4) 0.0193(3) 0.0248(4) 0.0021(3) 0.0085(3) 0.0013(3) In2 0.0235(6) 0.0249(5) 0.0241(6) 0.000 0.0060(5) 0.000 In3 0.0260(6) 0.0302(6) 0.0289(6) 0.000 0.0078(5) 0.000 Cu1 0.0122(7) 0.0137(7) 0.0197(8) 0.000 0.0038(6) 0.000 Cu2 0.0130(11) 0.0148(10) 0.0165(12) 0.000 0.0047(10) 0.000 Cu3 0.0189(12) 0.0147(10) 0.0148(12) 0.000 0.0030(10) 0.000 N1 0.017(4) 0.022(4) 0.015(4) 0.002(3) 0.000(3) 0.002(3) N2 0.015(6) 0.016(5) 0.021(6) 0.000 0.003(5) 0.000 N3 0.027(7) 0.034(7) 0.034(9) 0.000 0.009(7) 0.000 N4 0.028(6) 0.019(5) 0.014(6) 0.000 0.003(5) 0.000 N5 0.019(6) 0.022(6) 0.026(7) 0.000 0.006(5) 0.000 N6 0.060(10) 0.027(7) 0.012(6) 0.000 0.000(7) 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 Ba1 N4 . 2.810(9) yes Ba1 N2 . 2.901(9) yes Ba1 N5 . 2.993(10) yes Ba2 N6 . 2.662(9) yes Ba2 N5 . 2.805(9) yes Ba2 N3 . 2.869(10) yes Ba3 N2 3_665 2.701(8) yes Ba3 N4 1_655 2.768(8) yes Ba4 N3 . 2.750(12) yes Ba4 N1 4_565 2.773(8) yes Ba4 N1 . 2.773(8) yes Ba5 N3 3_666 2.719(13) yes Ba5 N1 . 2.773(8) yes Ba5 N1 4_565 2.773(8) yes Ba6 N4 . 2.582(12) yes Ba6 N5 . 2.586(11) yes Ba7 N1 . 2.715(8) yes Ba7 N1 4 2.715(8) yes Ba7 N6 . 2.792(15) yes Ba8 N6 3_656 2.762(15) yes Ba8 N1 4 2.787(8) yes Ba8 N1 . 2.787(8) yes Ba9 N5 . 2.466(11) yes Ba10 N1 2_656 2.775(7) yes Ba10 N1 . 2.775(7) yes Ba10 N3 3_666 3.026(11) yes Ba10 N3 . 3.026(10) yes Ba10 N6 . 3.074(11) yes Ba10 N6 3_656 3.074(11) yes Ba11 N2 . 2.762(10) yes Ba11 N2 3_665 2.762(10) yes Ba12 Ba3 3_655 3.7654(8) yes Ba12 Ba3 . 3.7654(8) yes Ba12 Ba3 2_655 3.7654(8) yes Ba12 Ba3 4 3.7654(8) yes Ba12 Ba9 3_655 3.8978(13) yes Ba12 Ba9 . 3.8978(13) yes Ba12 Ba1 3_655 3.9894(8) yes Ba12 Ba1 2_655 3.9894(8) yes Ba12 Ba1 . 3.9894(8) yes Ba12 Ba1 4 3.9894(8) yes Ba12 Ba11 . 4.0045(8) yes Ba12 Ba11 1_545 4.0045(8) yes In1 In3 3_666 2.9548(14) yes In1 In2 3_566 2.9632(12) yes In1 In1 4_565 3.3009(16) yes In2 In3 1_455 3.7310(17) yes Cu1 N1 2_556 1.890(7) yes Cu1 N1 . 1.890(7) yes Cu2 N2 3_565 1.906(10) yes Cu2 N2 . 1.906(10) yes Cu3 N4 3 1.886(12) yes Cu3 N4 . 1.886(12) yes Cu3 Ba3 3_655 3.3092(7) ? Cu3 Ba3 2_655 3.3092(7) ? Cu3 Ba3 4_455 3.3092(7) ? Cu3 Ba3 1_455 3.3092(7) ? Cu3 Ba1 3 3.4729(8) ? Cu3 Ba1 2 3.4729(8) ? Cu3 Ba1 4 3.4729(8) ? N1 In1 2_556 5.035(8) ? N2 Ba3 2_655 2.701(8) ? N2 Ba3 3_665 2.701(8) ? N2 Ba1 4_565 2.901(9) ? N2 In3 3_665 4.810(11) ? N2 In2 3_565 4.976(12) ? N3 Ba5 3_666 2.719(13) ? N3 Ba2 4_565 2.869(10) ? N3 Ba10 3_666 3.026(11) ? N4 Ba3 4_455 2.768(8) ? N4 Ba3 1_455 2.768(8) ? N4 Ba1 4 2.810(9) ? N4 In2 1_545 4.878(7) ? N5 Ba2 4 2.805(9) ? N5 Ba1 4 2.993(10) ? N5 In3 1_545 4.864(6) ? N5 In2 1_545 4.941(7) ? N5 In1 2_656 5.196(11) ? N5 In1 3_656 5.196(11) ? N6 Ba2 4 2.662(9) ? N6 Ba8 3_656 2.762(15) ? N6 Ba10 3_656 3.074(11) ?