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#\#CIF_1.0 ################################################################################ # # # This CIF is a part of the B-IncStrDB # # (Bilbao Incommensurate Structures Database) # # http://www.cryst.ehu.eus/bincstrdb/ # # # # Please note that the structure of the CIF file may differ from the one # # deposited, as it may have been modified to comply with the standard. The # # file has been validated against official dictionaries as well as local # # dictionaries including non-standard data names used by SHELXL (Sheldrick, # # G. M. (2008). Acta Cryst. A 64, 112-122) and JANA (Petricek, V., Dusek, M. # # and Palatinus, L. (2014), Z. Kristallogr. 229, 345-352). # # # # For comments and/or criticisms, please e-mail to administrador-bcs@ehu.es # # # ################################################################################ data_CuBr loop_ _publ_author_name 'Madariaga, G.' 'Zuniga, F.J.' 'Paciorek, W.A.' 'Bocanegra, E.H.' _publ_section_title 'Disordered incommensurate structure of (N(CH~3~)~4~)~2~CuBr~4~at 248K' _journal_name_full 'Acta Cryst. B' _journal_volume 46 _journal_year 1990 _journal_page_first 620 _journal_page_last 628 _journal_paper_doi https://doi.org/10.1107/S0108768190005766 _chemical_formula_structural '(N (C H3)4)2 Cu Br4' _exptl_crystal_type_of_structure mod _cell_modulation_dimension 1 _diffrn_ambient_temperature 248 _diffrn_radiation_type 'Mo K\a' _diffrn_source 'X-ray tube' _diffrn_reflns_satellite_order_max 1 _refine_special_details ; Soft restrictions for Cu-Br,Br-Br,N-C and C-C distances.One occupational wave per tetrahedron. ; _cell_length_a 9.331(1) _cell_length_b 15.708(2) _cell_length_c 12.598(3) _cell_angle_alpha 90 _cell_angle_beta 90 _cell_angle_gamma 90 _cell_volume 1846.5(9) _cell_formula_units_Z 4 _cell_measurement_temperature 248 _space_group_crystal_system orthorhombic _space_group_ssg_name_WJJ 'P:P m c n:s -1 1' loop_ _space_group_symop_ssg_id _space_group_symop_ssg_operation_algebraic 1 x1,x2,x3,x4 2 1/2-x1,x2,x3,1/2+x4 3 1/2+x1,1/2+x2,1/2-x3,x4 4 -x1,1/2+x2,1/2-x3,1/2+x4 5 -x1,-x2,-x3,-x4 6 1/2+x1,-x2,-x3,1/2-x4 7 1/2-x1,1/2-x2,1/2+x3,-x4 8 x1,1/2-x2,1/2+x3,1/2-x4 loop_ _atom_type_symbol Cu Br N C loop_ _atom_site_label _atom_site_site_symmetry_multiplicity _atom_site_occupancy _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_U_iso_or_equiv _atom_site_adp_type Cu 8 0.5 0.2559(8) 0.4060(2) 0.2377(3) 0.062(1) Uani Br1 8 0.5 0.2682(9) 0.3755(3) 0.0540(3) 0.088(1) Uani Br2 8 0.5 0.0190(6) 0.3616(5) 0.2804(5) 0.118(2) Uani Br3 8 0.5 0.2719(9) 0.5409(2) 0.3216(3) 0.100(2) Uani Br4 8 0.5 0.4690(6) 0.3419(4) 0.2676(5) 0.100(2) Uani N1 8 0.5 0.237(4) 0.098(1) 0.135(1) 0.064(5) Uani C11 8 0.5 0.291(4) 0.112(2) 0.243(2) 0.09(1) Uani C12 8 0.5 0.115(4) 0.149(2) 0.109(3) 0.08(2) Uani C13 8 0.5 0.217(4) 0.008(1) 0.122(3) 0.08(1) Uani C14 8 0.5 0.357(4) 0.119(2) 0.061(3) 0.07(1) Uani N2 8 0.5 0.249(5) 0.667(1) 0.005(1) 0.063(5) Uani C21 8 0.5 0.279(4) 0.743(1) -0.062(2) 0.065(9) Uani C22 8 0.5 0.147(3) 0.671(2) 0.089(3) 0.06(1) Uani C23 8 0.5 0.214(4) 0.595(1) -0.063(2) 0.07(1) Uani C24 8 0.5 0.390(4) 0.645(2) 0.051(3) 0.09(1) Uani _refine_ls_mod_func_description ; Displacive modulation:Fourier series. 1st harmonics. Occupational modulation:Fourier series. 1st harmonics. ; _refine_ls_F_calc_details 'Gaussian integration' loop_ _cell_wave_vector_seq_id _cell_wave_vector_x _cell_wave_vector_y _cell_wave_vector_z 1 0 0.604(3) 0 loop_ _atom_site_Fourier_wave_vector_seq_id _atom_site_Fourier_wave_vector_x _atom_site_Fourier_wave_vector_y _atom_site_Fourier_wave_vector_z 1 0 0.604 0 loop_ _atom_site_displace_Fourier_id _atom_site_displace_Fourier_atom_site_label _atom_site_displace_Fourier_axis _atom_site_displace_Fourier_wave_vector_seq_id Cux1 Cu x 1 Cuy1 Cu y 1 Cuz1 Cu z 1 Br1x1 Br1 x 1 Br1y1 Br1 y 1 Br1z1 Br1 z 1 Br2x1 Br2 x 1 Br2y1 Br2 y 1 Br2z1 Br2 z 1 Br3x1 Br3 x 1 Br3y1 Br3 y 1 Br3z1 Br3 z 1 Br4x1 Br4 x 1 Br4y1 Br4 y 1 Br4z1 Br4 z 1 N1x1 N1 x 1 N1y1 N1 y 1 N1z1 N1 z 1 C11x1 C11 x 1 C11y1 C11 y 1 C11z1 C11 z 1 C12x1 C12 x 1 C12y1 C12 y 1 C12z1 C12 z 1 C13x1 C13 x 1 C13y1 C13 y 1 C13z1 C13 z 1 C14x1 C14 x 1 C14y1 C14 y 1 C14z1 C14 z 1 N2x1 N2 x 1 N2y1 N2 y 1 N2z1 N2 z 1 C21x1 C21 x 1 C21y1 C21 y 1 C21z1 C21 z 1 C22x1 C22 x 1 C22y1 C22 y 1 C22z1 C22 z 1 C23x1 C23 x 1 C23y1 C23 y 1 C23z1 C23 z 1 C24x1 C24 x 1 C24y1 C24 y 1 C24z1 C24 z 1 loop_ _atom_site_displace_Fourier_param_id _atom_site_displace_Fourier_param_modulus _atom_site_displace_Fourier_param_phase _atom_site_displace_Fourier_param_cos _atom_site_displace_Fourier_param_sin Cux1 0.0145(7) 0.371(7) -0.0100(7) -0.0105(7) Cuy1 0.0042(5) 0.91(4) 0.0035(7) 0.0023(9) Cuz1 0.0089(7) -0.05(2) 0.0085(8) 0.003(1) Br1x1 0.0270(9) 0.285(5) -0.0059(9) -0.0263(9) Br1y1 0.0016(7) 0.52(9) -0.0016(7) 0.0002(9) Br1z1 0.004(6) -0.02(1) 0.0040(6) 0.0005(3) Br2x1 0.0127(7) 0.404(9) -0.0105(7) -0.0072(7) Br2y1 0.0066(8) 0.78(2) 0.0012(8) 0.0065(8) Br2z1 0.0162(8) 0.875(9) 0.0115(9) 0.0115(9) Br3x1 0.0160(10) 0.44(1) -0.015(1) -0.006(1) Br3y1 0.0072(5) -0.17(2) 0.0035(8) 0.0063(6) Br3z1 0.0030(13) 0.04(4) 0.003(1) -0.0007(8) Br4x1 0.0112(8) 0.43(1) -0.0101(8) -0.0048(7) Br4y1 0.0086(6) 0.01(1) 0.0086(6) -0.0005(5) Br4z1 0.0143(8) 0.100(9) 0.0116(8) -0.0084(8) N1x1 0.0035(35) 0.2(2) 0.001(4) -0.003(4) N1y1 0.0051(40) -0.3(1) -0.002(1) 0.005(4) N1z1 0.0047(46) 0.0(2) 0.005(5) 0.000(6) C11x1 0.0285(66) 0.62(4) -0.021(7) 0.020(7) C11y1 0.0203(32) 0.32(4) -0.009(5) -0.018(4) C11z1 0.0120(37) 0.00(5) 0.012(4) 0.000(4) C12x1 0.0228(49) 0.44(3) -0.021(5) -0.008(4) C12y1 0.0245(30) 0.54(30) -0.02(1) 0.01(4) C12z1 0.0234(48) 0.75(3) -0.000(4) 0.023(5) C13x1 0.0443(60) 0.05(2) 0.042(6) -0.014(6) C13y1 0.0083(29) 0.70(6) -0.003(3) 0.008(3) C13z1 0.0323(38) 0.35(3) -0.019(5) -0.026(5) C14x1 0.0202(48) 0.19(4) 0.007(5) -0.019(5) C14y1 0.0294(29) 0.86(2) 0.019(3) 0.023(3) C14z1 0.0238(40) 0.04(3) 0.023(4) -0.006(5) N2x1 0.0065(37) 0.07(9) 0.006(4) -0.003(4) N2y1 0.0072(34) -0.07(9) 0.007(4) 0.003(4) N2z1 0.0068(47) 0.3(1) -0.002(4) -0.007(5) C21x1 0.0055(50) -0.1(2) 0.004(6) 0.003(6) C21y1 0.0089(25) 0.32(6) -0.004(3) -0.008(3) C21z1 0.0303(32) 0.33(3) -0.015(5) -0.027(4) C22x1 0.0346(50) 0.10(2) 0.028(5) -0.020(5) C22y1 0.0321(28) 0.94(2) 0.030(3) 0.012(4) C22z1 0.0214(37) 0.16(3) 0.012(4) -0.018(4) C23x1 0.0368(65) 0.66(3) -0.020(7) 0.031(7) C23y1 0.0122(28) 0.32(4) -0.005(3) -0.011(3) C23z1 0.0236(36) 0.98(3) 0.023(4) 0.003(4) C24x1 0.0172(47) 0.12(4) 0.0125(5) -0.012(5) C24y1 0.0195(36) 0.76(3) 0.001(4) 0.020(4) C24z1 0.0236(45) 0.62(3) -0.017(5) 0.016(5) loop_ _atom_site_occ_Fourier_id _atom_site_occ_Fourier_atom_site_label _atom_site_occ_Fourier_wave_vector_seq_id Cuo1 Cu 1 Br1o1 Br1 1 Br2o1 Br2 1 Br3o1 Br3 1 Br4o1 Br4 1 N1o1 N1 1 C11o1 C11 1 C12o1 C12 1 C13o1 C13 1 C14o1 C14 1 N2o1 N2 1 C21o1 C21 1 C22o1 C22 1 C23o1 C23 1 C24o1 C24 1 loop_ _atom_site_occ_Fourier_param_id _atom_site_occ_Fourier_param_modulus _atom_site_occ_Fourier_param_phase _atom_site_occ_Fourier_param_cos _atom_site_occ_Fourier_param_sin Cuo1 0.397(11) 0.392(6) 0.39(1) -0.10(1) Br1o1 0.397(11) 0.392(6) 0.39(1) -0.10(1) Br2o1 0.397(11) 0.392(6) 0.39(1) -0.10(1) Br3o1 0.397(11) 0.392(6) 0.39(1) -0.10(1) Br4o1 0.397(11) 0.392(6) 0.39(1) -0.10(1) N1o1 0.216(42) -0.047(33) 0.21(4) 0.06(4) C11o1 0.216(42) -0.047(33) 0.21(4) 0.06(4) C12o1 0.216(42) -0.047(33) 0.21(4) 0.06(4) C13o1 0.216(42) -0.047(33) 0.21(4) 0.06(4) C14o1 0.216(42) -0.047(33) 0.21(4) 0.06(4) N2o1 0.208(48) 0.132(27) 0.14(4) -0.15(4) C21o1 0.208(48) 0.132(27) 0.14(4) -0.15(4) C22o1 0.208(48) 0.132(27) 0.14(4) -0.15(4) C23o1 0.208(48) 0.132(27) 0.14(4) -0.15(4) C24o1 0.208(48) 0.132(27) 0.14(4) -0.15(4) _reflns_number_gt 841 _refine_ls_R_factor_gt 0.054 _refine_ls_wR_factor_all 0.062 loop_ _reflns_class_code _reflns_class_description _reflns_class_number_gt _reflns_class_R_factor_gt _reflns_class_wR_factor_all Main 'Main reflections' 571 0.046 0.057 Sat1 '1st-order satellites' 270 0.062 0.100