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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_C3H7Cu loop_ _publ_author_name 'Doudin, B.' 'Chapuis, G.' _publ_section_title ;Structural analysis of the high-temperature phases of [NH~3~(C~3~H~7~)]~2~CuCl~4~.II.The modulated phase ; _journal_name_full 'Acta Cryst. B' _journal_volume 46 _journal_year 1990 _journal_page_first 180 _journal_page_last 186 _journal_paper_doi https://doi.org/10.1107/S0108768189010293 _cell_length_a 7.592(3) _cell_length_b 7.427(2) _cell_length_c 25.66(1) _cell_angle_alpha 90 _cell_angle_beta 90 _cell_angle_gamma 90 _cell_volume 1446.9(9) _cell_formula_units_Z 4 _exptl_crystal_density_diffrn 1.4017 _exptl_absorpt_coefficient_mu 8.657 _cell_measurement_temperature 400(2) _space_group_crystal_system orthorhombic _space_group_ssg_name_IT 'P b c a (\a 0 0) s s 0' _space_group_ssg_name Pbca(\a00)0s0 loop_ _space_group_symop_ssg_id _space_group_symop_ssg_operation_algebraic 1 x1,x2,x3,x4 2 x1,1/2-x2,1/2+x3,1/2+x4 3 1/2+x1,x2,1/2-x3,x4 4 1/2+x1,1/2-x2,-x3,1/2+x4 5 -x1,-x2,-x3,-x4 6 -x1,1/2+x2,1/2-x3,1/2-x4 7 1/2-x1,-x2,1/2+x3,-x4 8 1/2-x1,1/2+x2,x3,1/2-x4 _space_group_name_H-M_alt 'P b c a' _chemical_formula_sum 'C6 H0 Cl4 Cu1 N2' _chemical_formula_weight 305.4 _chemical_name_common ? _chemical_name_mineral ? _exptl_crystal_type_of_structure mod _cell_modulation_dimension 1 _diffrn_ambient_temperature 400(2) _diffrn_ambient_pressure ? _diffrn_radiation_type 'Cu K\a' _diffrn_radiation_wavelength 1.54178 _diffrn_source 'X-ray tube' _diffrn_reflns_satellite_order_max 1 _exptl_special_details ? _refine_special_details 'C-N distances were restricted with penalty functions.' loop_ _atom_type_symbol Cu Cl N C loop_ _atom_site_label _atom_site_type_symbol _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 Cu 4 1 0 0 0 ? Uani Cl1 Cl 8 1 0.2121(3) 0.2160(3) -0.0096(1) ? Uani Cl2 Cl 8 1 0.0380(3) 0.0074(6) 0.0889(1) ? Uani N N 8 1 0.4735(14) -0.0015(20) 0.0746(4) ? Uani C1 C 8 1 0.5464(36) 0.0237(42) 0.1269(9) ? Uani C2 C 8 1 0.4858(37) -0.0319(39) 0.1668(9) ? Uani C3 C 8 1 0.5817(32) 0.0214(34) 0.2174(8) ? Uani _refine_ls_mod_func_description 'Displacive modulation:Fourier series. 1st-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 0.175(5) 0 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 0.175 0 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 Cl1x1 Cl1 x 1 Cl1y1 Cl1 y 1 Cl1z1 Cl1 z 1 Cl2x1 Cl2 x 1 Cl2y1 Cl2 y 1 Cl2z1 Cl2 z 1 Nx1 N x 1 Ny1 N y 1 Nz1 N z 1 C1x1 C1 x 1 C1y1 C1 y 1 C1z1 C1 z 1 C2x1 C2 x 1 C2y1 C2 y 1 C2z1 C2 z 1 C3x1 C3 x 1 C3y1 C3 y 1 C3z1 C3 z 1 loop_ _atom_site_displace_Fourier_param_id _atom_site_displace_Fourier_param_cos _atom_site_displace_Fourier_param_sin Cux1 0 0.0030(13) Cuy1 0 -0.0022(16) Cuz1 0 -0.0110(2) Cl1x1 -0.0035(17) 0.0057(17) Cl1y1 -0.0035(18) -0.0108(18) Cl1z1 0.0009(6) -0.0106(2) Cl2x1 0.0065(13) 0.0046(16) Cl2y1 -0.0053(23) 0.0095(23) Cl2z1 0.0004(4) -0.0107(2) Nx1 0.0086(35) 0.0160(41) Ny1 -0.0124(59) -0.0070(58) Nz1 0.0025(13) -0.0122(6) C1x1 0.0137(84) 0.0130(68) C1y1 0.0021(122) 0.0012(90) C1z1 -0.0001(26) -0.0133(11) C2x1 0.0309(85) 0.0130(78) C2y1 0.0024(148) -0.0112(100) C2z1 0.0006(23) -0.0145(13) C3x1 0.0193(97) 0.0025(76) C3y1 0.0109(149) 0.0102(126) C3z1 0.0023(28) -0.0141(12) loop_ _atom_site_aniso_label _atom_site_aniso_type_symbol _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 Cu Cu 0.058(2) 0.075(2) 0.153(1) -0.010(1) 0.006(2) -0.004(2) Cl1 Cl 0.064(2) 0.065(3) 0.180(3) -0.014(2) 0.008(3) -0.006(3) Cl2 Cl 0.096(2) 0.129(4) 0.117(4) -0.009(3) 0.009(3) 0.001(4) N N 0.103(9) 0.119(10) 0.050(7) 0.016(8) 0.024(9) -0.020(14) C1 C 0.249(28) 0.232(26) 0.090(26) -0.027(23) 0.108(20) 0.065(25) C2 C 0.274(34) 0.276(33) 0.113(27) -0.115(24) -0.008(24) -0.040(26) C3 C 0.325(31) 0.260(27) 0.216(23) -0.070(25) -0.056(24) -0.101(27) _reflns_number_gt 311 _reflns_number_total 1076 _refine_ls_R_factor_gt ? _refine_ls_wR_factor_all 0.065 loop_ _reflns_class_code _reflns_class_description _reflns_class_number_total _reflns_class_number_gt _reflns_class_wR_factor_all Main 'Main reflections' 366 219 0.062 Sat1 '1st-order satellites' 710 92 0.080