B-IncStrDB
Home
(current)
Explore the database
Validate CIF
Report an error
About us
Log in
Download CIF
#\#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 # # # ################################################################################ ################################################################################ # # # This CIF is a part of the B-IncStrDB # # (Bilbao Incommensurate Structures Database) # # http://158.227.21.14/incstrdb # # # # It has been generated from the structural data given through the web # # interface to this database. # # For comments and/or criticisms, please e-mail to cryst@wm.lc.ehu.es # # # ################################################################################ # Generated for 10.253.10.232 on 21/07/2021 15:58:27 data_GeCl3 loop_ _publ_author_name 'Futterer, K.' 'Depmeier, W.' 'Petricek, V.' _publ_section_title ;The low-temperature phase transition sequence of the Halide Perovskite Tetramethylammonium Trichlorogermanate(II) and the structure of its incommensurately modulated \d-phase ; _journal_name_full 'Acta Cryst. B' _journal_volume 51 _journal_year 1995 _journal_page_first 768 _journal_page_last 779 _journal_paper_doi https://doi.org/10.1107/S0108768194013303 data_GeCl3_REFRNCE _exptl_crystal_type_of_structure cryst _cell_length_a 13.083(6) _cell_length_b 8.841(4) _cell_length_c 9.027(4) _cell_angle_alpha 90 _cell_angle_beta 90 _cell_angle_gamma 90 _cell_volume 1044.1(8) _cell_formula_units_Z 4 _exptl_crystal_density_diffrn 1.5326 _exptl_absorpt_coefficient_mu 3.632 _cell_measurement_temperature 190 _space_group_crystal_system orthorhombic _chemical_formula_sum 'C4 H0 Cl3 Ge1 N1' _chemical_formula_weight 241 _chemical_name_common ? _chemical_name_mineral ? _space_group_name_H-M_alt 'P n a m' _space_group_name_Hall '-P -2yab;-2xn' loop_ _space_group_symop_id _space_group_symop_operation_xyz 1 x,y,z 2 1/2+x,1/2-y,z 3 1/2-x,1/2+y,1/2+z 4 -x,-y,1/2+z 5 -x,-y,-z 6 1/2-x,1/2+y,-z 7 1/2+x,1/2-y,1/2-z 8 x,y,1/2-z _diffrn_ambient_temperature 190 _diffrn_ambient_pressure ? _diffrn_radiation_type 'Mo K\a' _diffrn_radiation_wavelength 0.71069 _diffrn_source 'X-ray tube' _exptl_special_details ? _refine_special_details ? loop_ _atom_type_symbol Ge 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 Ge Ge 4 1 0.2571(1) 0.2517(1) 0.75 ? Uani Cl1 Cl 8 1 0.2701(1) 0.0767(2) 0.9384(2) ? Uani Cl2 Cl 4 1 0.428(2) 0.3153(3) 0.75 ? Uani N N 4 1 0.4981(4) 0.2306(7) 0.25 ? Uani C1 C 4 1 0.4677(7) 0.0687(9) 0.25 ? Uani C2 C 4 1 0.4035(7) 0.33(1) 0.25 ? Uani C3 C 8 1 0.5579(9) 0.2622(9) 0.115(2) ? Uani 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 Ge Ge 0.0548(7) 0.0479(7) 0.181(1) 0.012(5) 0 0 Cl1 Cl 0.066(1) 0.072(1) 0.128(2) 0.0023(9) -0.007(1) -0.015(1) Cl2 Cl 0.072(2) 0.047(1) 0.296(5) -0.015(1) 0 0 N N 0.037(4) 0.032(4) 0.17(1) 0(3) 0 0 C1 C 0.069(6) 0.03(5) 0.15(1) -0.002(4) 0 0 C2 C 0.057(6) 0.046(5) 0.18(1) 0.016(4) 0 0 C3 C 0.167(8) 0.071(6) 0.27(1) 0.008(5) 0.15(1) 0.031(7) _reflns_number_gt 410 _refine_ls_R_factor_gt 0.0485 _refine_ls_wR_factor_all 0.0635 data_GeCl3_MOD _cell_length_a 13.083(6) _cell_length_b 8.841(4) _cell_length_c 9.027(4) _cell_angle_alpha 90 _cell_angle_beta 90 _cell_angle_gamma 90 _cell_volume 1044.1(8) _cell_formula_units_Z 4 _exptl_crystal_density_diffrn 1.5326 _exptl_absorpt_coefficient_mu 3.632 _cell_measurement_temperature 190 _space_group_crystal_system orthorhombic _chemical_formula_sum 'C4 H0 Cl3 Ge1 N1' _chemical_formula_weight 241 _chemical_name_common ? _chemical_name_mineral ? _space_group_ssg_name_IT 'P n a m (0 \b 0) 0 0 s' _space_group_ssg_name Pnam(0\b0)00s loop_ _space_group_symop_ssg_id _space_group_symop_ssg_operation_algebraic 1 x1,x2,x3,x4 2 1/2-x1,1/2+x2,1/2+x3,x4 3 x1,x2,1/2-x3,1/2+x4 4 1/2-x1,1/2+x2,-x3,1/2+x4 5 -x1,-x2,-x3,-x4 6 1/2+x1,1/2-x2,1/2-x3,-x4 7 -x1,-x2,1/2+x3,1/2-x4 8 1/2+x1,1/2-x2,x3,1/2-x4 _space_group_name_H-M_alt 'P n a m' _exptl_crystal_type_of_structure mod _cell_modulation_dimension 1 _diffrn_ambient_temperature 190 _diffrn_ambient_pressure ? _diffrn_radiation_type 'Mo K\a' _diffrn_radiation_wavelength 0.71069 _diffrn_source 'X-ray tube' _diffrn_reflns_satellite_order_max 2 _exptl_special_details ? _refine_special_details ? loop_ _atom_type_symbol Ge 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 Ge Ge 4 1 0.2572(1) 0.2517(1) 0.75 ? Uani Cl1 Cl 8 1 0.2701(1) 0.0769(2) 0.9382(2) ? Uani Cl2 Cl 4 1 0.4279(1) 0.3152(2) 0.75 ? Uani N N 4 1 0.4975(4) 0.2309(4) 0.25 ? Uani C1 C 4 1 0.4676(4) 0.0686(5) 0.25 ? Uani C2 C 4 1 0.4038(4) 0.33(5) 0.25 ? Uani C3 C 8 1 0.5574(4) 0.263(5) 0.115(6) ? Uani _refine_ls_mod_func_description 'Displacive modulation:Fourier series. Up to 2nd-order harmonics.' loop_ _cell_wave_vector_seq_id _cell_wave_vector_x _cell_wave_vector_y _cell_wave_vector_z 1 0 0.143(1) 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 0.143 0 2 0 0.286 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 Gex2 Ge x 2 Gey2 Ge y 2 Gez1 Ge z 1 Cl1x1 Cl1 x 1 Cl1x2 Cl1 x 2 Cl1y1 Cl1 y 1 Cl1y2 Cl1 y 2 Cl1z1 Cl1 z 1 Cl1z2 Cl1 z 2 Cl2x2 Cl2 x 2 Cl2y2 Cl2 y 2 Cl2z1 Cl2 z 1 Nx2 N x 2 Ny2 N y 2 Nz1 N z 1 C1x2 C1 x 2 C1y2 C1 y 2 C1z1 C1 z 1 C2x2 C2 x 2 C2y2 C2 y 2 C2z1 C2 z 1 C3x1 C3 x 1 C3x2 C3 x 2 C3y1 C3 y 1 C3y2 C3 y 2 C3z1 C3 z 1 C3z2 C3 z 2 loop_ _atom_site_displace_Fourier_param_id _atom_site_displace_Fourier_param_cos _atom_site_displace_Fourier_param_sin Gex2 -0.0004(1) 0.0002(2) Gey2 0.0006(2) 0.0005(1) Gez1 0.003(1) 0.0464(1) Cl1x1 -0.0062(1) -0.0019(1) Cl1x2 -0.0006(2) -0.0006(2) Cl1y1 -0.0051(1) -0.007(1) Cl1y2 0.0009(3) 0.0001(3) Cl1z1 0.0059(1) 0.0392(2) Cl1z2 0.0001(2) 0.0001(2) Cl2x2 -0.0004(4) 0.0004(4) Cl2y2 -0.0004(3) -0.004(4) Cl2z1 0.0134(3) 0.0589(3) Nx2 0.0022(9) -0.002(1) Ny2 0.001(1) 0(1) Nz1 -0.0015(7) 0.0427(6) C1x2 -0.002(1) 0.001(1) C1y2 -0.001(1) -0.002(2) C1z1 -0.0075(9) 0.0355(9) C2x2 0.008(1) -0.004(1) C2y2 0.002(2) 0.002(2) C2z1 -0.021(1) 0.025(1) C3x1 0.0172(7) 0.0153(6) C3x2 0.0003(9) 0.001(1) C3y1 0.0058(7) 0.0031(8) C3y2 -0.002(1) 0.002(1) C3z1 0.0169(9) 0.0592(8) C3z2 -0.0008(9) 0.004(1) 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 Ge Ge 0.0555(3) 0.0465(3) 0.0705(5) 0.0119(2) 0 0 Cl1 Cl 0.0613(6) 0.0663(6) 0.0535(6) -0.0008(5) 0.0021(5) -0.0001(5) Cl2 Cl 0.074(1) 0.0454(8) 0.104(1) -0.0146(7) 0 0 N N 0.039(2) 0.033(2) 0.059(3) -0.001(2) 0 0 C1 C 0.067(3) 0.031(3) 0.09(5) -0.004(3) 0 0 C2 C 0.049(4) 0.046(3) 0.126(6) 0.013(3) 0 0 C3 C 0.111(4) 0.074(3) 0.094(4) 0(3) 0.06(4) 0.016(3) _reflns_number_gt 944 _refine_ls_R_factor_gt 0.0387 _refine_ls_wR_factor_all 0.052 loop_ _reflns_class_code _reflns_class_description _reflns_class_number_gt _reflns_class_R_factor_gt _reflns_class_wR_factor_all Main 'Main reflections' 410 0.0403 0.0536 Sat1 '1st-order satellites' 457 0.0339 0.048 Sat2 '2nd-order satellites' 77 0.0569 0.0662