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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_TMATC-Zn loop_ _publ_author_name 'Madariaga, G.' 'Zuniga, F.J.' 'Perez-Mato, J.M.' 'Tello, M.J.' _publ_section_title ;Structural analysis of the incommensurate and Lock-in phases of Tetramethylammonium Tetrachlorozincate (II),[N(CH~3~)~4~]~2~[ZnCl~4~] ; _journal_name_full 'Acta Cryst. B' _journal_volume 43 _journal_year 1987 _journal_page_first 356 _journal_page_last 368 _journal_paper_doi https://doi.org/10.1107/S0108768187097726 _chemical_formula_structural '(N (C H3)4)2 Cl4 Zn' _chemical_formula_sum 'C6 Cl3 N2 Zn' _exptl_crystal_type_of_structure mod _cell_modulation_dimension 1 _diffrn_ambient_temperature 286.4(2) _diffrn_radiation_type 'Ni-filtered Cu K\a' _diffrn_source 'X-ray tube' _diffrn_reflns_satellite_order_max 2 _refine_special_details 'N-C distances restricted with penalty functions.' _cell_length_a 8.987(2) _cell_length_b 15.503(2) _cell_length_c 12.258(2) _cell_angle_alpha 90 _cell_angle_beta 90 _cell_angle_gamma 90 _cell_volume 1707.9(9) _cell_formula_units_Z 4 _cell_measurement_temperature 286.4(2) _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 x1,1/2-x2,1/2+x3,x4 4 1/2-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 -x1,1/2+x2,1/2-x3,-x4 8 1/2+x1,1/2+x2,1/2-x3,1/2-x4 _refine_ls_R_factor_all 0.075 loop_ _atom_type_symbol Zn Cl 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 Zn 4 1 0.25 0.4064(3) 0.2440(5) 0.048(4) Uani Cl(1) 4 1 0.25 0.4051(5) 0.0655(8) 0.084(6) Uani Cl(2) 4 1 0.25 0.5416(6) 0.3157(6) 0.100(7) Uani Cl(3) 8 1 0.0435(10) 0.3401(4) 0.3050(4) 0.093(5) Uani N(1) 4 1 0.25 0.0831(23) 0.1387(25) 0.160(9) Uani C(1) 4 1 0.25 0.0998(15) 0.2618(25) 0.070(3) Uani C(2) 4 1 0.25 -0.0045(31) 0.1121(35) 0.260(6) Uani C(5) 8 1 0.3730(30) 0.1399(12) 0.1082(18) 0.170(5) Uani N(2) 4 1 0.25 0.8192(21) 0.4935(21) 0.090(7) Uani C(3) 4 1 0.25 0.8846(19) 0.4253(24) 0.080(5) Uani C(4) 4 1 0.25 0.7344(20) 0.4483(25) 0.090(5) Uani C(6) 8 1 0.3802(25) 0.8452(13) 0.5445(18) 0.140(4) Uani _refine_ls_mod_func_description 'Displacive modulation:Fourier series. Up to 2nd-order 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 0.413 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 0.413 2 0 0 0.826 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 Znx1 Zn x 1 Zny2 Zn y 2 Znz2 Zn z 2 Cl(1)x1 Cl(1) x 1 Cl(1)y2 Cl(1) y 2 Cl(1)z2 Cl(1) z 2 Cl(2)x1 Cl(2) x 1 Cl(2)y2 Cl(2) y 2 Cl(2)z2 Cl(2) z 2 Cl(3)x1 Cl(3) x 1 Cl(3)x2 Cl(3) x 2 Cl(3)y1 Cl(3) y 1 Cl(3)y2 Cl(3) y 2 Cl(3)z1 Cl(3) z 1 Cl(3)z2 Cl(3) z 2 N(1)x1 N(1) x 1 N(1)y2 N(1) y 2 N(1)z2 N(1) z 2 C(1)x1 C(1) x 1 C(1)y2 C(1) y 2 C(1)z2 C(1) z 2 C(2)x1 C(2) x 1 C(2)y2 C(2) y 2 C(2)z2 C(2) z 2 C(5)x1 C(5) x 1 C(5)x2 C(5) x 2 C(5)y1 C(5) y 1 C(5)y2 C(5) y 2 C(5)z1 C(5) z 1 C(5)z2 C(5) z 2 N(2)x1 N(2) x 1 N(2)y2 N(2) y 2 N(2)z2 N(2) z 2 C(3)x1 C(3) x 1 C(3)y2 C(3) y 2 C(3)z2 C(3) z 2 C(4)x1 C(4) x 1 C(4)y2 C(4) y 2 C(4)z2 C(4) z 2 C(6)x1 C(6) x 1 C(6)x2 C(6) x 2 C(6)y1 C(6) y 1 C(6)y2 C(6) y 2 C(6)z1 C(6) z 1 C(6)z2 C(6) z 2 loop_ _atom_site_displace_Fourier_param_id _atom_site_displace_Fourier_param_cos _atom_site_displace_Fourier_param_sin Znx1 -0.0101(7) 0.0153(7) Zny2 0.0005(3) 0.0002(4) Znz2 -0.0004(4) -0.0001(5) Cl(1)x1 0.0088(14) 0.0199(13) Cl(1)y2 0.0008(8) 0.0007(7) Cl(1)z2 0.0008(9) 0.0009(8) Cl(2)x1 -0.0168(15) 0.0434(15) Cl(2)y2 0.0001(6) -0.0004(7) Cl(2)z2 0.0010(9) -0.0002(9) Cl(3)x1 -0.0111(10) -0.0026(10) Cl(3)x2 0.0005(10) -0.0012(11) Cl(3)y1 -0.0016(6) 0.0149(5) Cl(3)y2 0.0011(5) 0.0001(5) Cl(3)z1 -0.0041(6) -0.0029(6) Cl(3)z2 -0.0004(5) 0.0003(6) N(1)x1 0.0096(58) 0.0148(58) N(1)y2 0.0013(30) -0.0010(27) N(1)z2 -0.0002(34) -0.0005(32) C(1)x1 -0.0078(31) -0.0031(46) C(1)y2 0.0001(21) -0.0006(23) C(1)z2 0.0008(32) -0.0009(33) C(2)x1 -0.0023(79) -0.0319(79) C(2)y2 0.0005(41) -0.0004(40) C(2)z2 -0.0007(48) 0.0015(46) C(5)x1 0.0260(55) 0.0380(50) C(5)x2 -0.0027(39) 0.0043(43) C(5)y1 -0.0043(26) -0.0207(25) C(5)y2 0.0024(18) -0.0008(17) C(5)z1 0.0060(28) 0.0102(28) C(5)z2 -0.0020(26) 0.0014(25) N(2)x1 -0.0138(50) 0.0187(50) N(2)y2 0.0031(29) -0.0041(27) N(2)z2 0.0010(30) 0.0051(31) C(3)x1 0.0496(52) -0.0132(51) C(3)y2 -0.0007(26) -0.0047(27) C(3)z2 0.0063(33) -0.0001(34) C(4)x1 -0.0136(46) -0.0025(45) C(4)y2 0.0073(29) 0.0056(27) C(4)z2 -0.0054(35) -0.0074(35) C(6)x1 -0.0325(42) 0.0170(43) C(6)x2 0.0003(38) 0.0032(34) C(6)y1 -0.0149(20) 0.0008(21) C(6)y2 0.0036(20) -0.0008(19) C(6)z1 0.0208(30) -0.0025(30) C(6)z2 -0.0001(25) 0.0031(24) _reflns_number_gt 304 _refine_ls_R_factor_gt 0.077 _refine_ls_wR_factor_all ? loop_ _reflns_class_code _reflns_class_description _reflns_class_R_factor_gt Main 'Main reflections' 0.052 Sat1 '1st-order satellites' 0.121 Sat2 '2nd-order satellites' 0.49