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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_RbZnBr-140 loop_ _publ_author_name 'Hogervorst, A.C.R.' 'Helmholdt, R.B.' _publ_section_title 'Structural study of three modulated phases in Rb~2~ZnBr~4~' _journal_name_full 'Acta Cryst. B' _journal_volume 44 _journal_year 1988 _journal_page_first 120 _journal_page_last 128 _journal_paper_doi https://doi.org/10.1107/S0108768187011571 _cell_length_a 13.198(5) _cell_length_b 7.594(4) _cell_length_c 9.614(3) _cell_angle_alpha 90 _cell_angle_beta 90 _cell_angle_gamma 90 _cell_volume 963.6(7) _cell_formula_units_Z 4 _exptl_crystal_density_diffrn 3.831 _exptl_absorpt_coefficient_mu 29.084 _cell_measurement_temperature 140(3) _space_group_crystal_system orthorhombic _space_group_ssg_name_IT 'P c 21 n (0 0 \g) s -1 -1' _space_group_ssg_name Pc21n(00\g)s00 loop_ _space_group_symop_ssg_id _space_group_symop_ssg_operation_algebraic 1 x1,x2,x3,x4 2 1/2-x1,x2,1/2+x3,1/2+x4 3 -x1,1/2+x2,-x3,1/3-x4 4 1/2+x1,1/2+x2,1/2-x3,5/6-x4 _space_group_name_H-M_alt 'P c 21 n' _chemical_formula_sum 'Br4 Rb2 Zn1' _chemical_formula_weight 555.9 _chemical_name_common ? _chemical_name_mineral ? _exptl_crystal_type_of_structure mod _cell_modulation_dimension 1 _diffrn_ambient_temperature 140(3) _diffrn_ambient_pressure ? _diffrn_radiation_type 'Mo K\a' _diffrn_radiation_wavelength 0.71069 _diffrn_source 'X-Xay tube' _diffrn_reflns_satellite_order_max 1 _exptl_special_details ? _refine_special_details ; Commensurate structure within the superspace formalism. Global phase unknown. ; loop_ _atom_type_symbol Rb Zn Br 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 Rb(1) Rb 4 1 0.3229(1) 0.2476(8) 0.5127(1) 0.0265(4) Uani Rb(2) Rb 4 1 0.5970(2) 0.2530(9) 0.8759(2) 0.0427(6) Uani Zn Zn 4 1 0.5785(1) 0.2491 0.2766(1) 0.0189(4) Uani Br(1) Br 4 1 0.5803(1) 0.2479(8) 0.5224(1) 0.0345(6) Uani Br(2) Br 4 1 0.4146(1) 0.2603(8) 0.1756(2) 0.0346(5) Uani Br(3) Br 4 1 0.6687(2) 0.4966(6) 0.1910(3) 0.0377(8) Uani Br(4) Br 4 1 0.6569(2) -0.0047(6) 0.1858(3) 0.0374(8) Uani _refine_ls_mod_func_description 'Displacive modulation:Fourier series. 1st-order harmonics.' _refine_ls_F_calc_details ? loop_ _cell_wave_vector_seq_id _cell_wave_vector_x _cell_wave_vector_y _cell_wave_vector_z 1 0 0 0.333333 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 0.333333 _atom_sites_modulation_global_phase_t_1 ? 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 Rb(1)x1 Rb(1) x 1 Rb(1)y1 Rb(1) y 1 Rb(1)z1 Rb(1) z 1 Rb(2)x1 Rb(2) x 1 Rb(2)y1 Rb(2) y 1 Rb(2)z1 Rb(2) z 1 Znx1 Zn x 1 Zny1 Zn y 1 Znz1 Zn z 1 Br(1)x1 Br(1) x 1 Br(1)y1 Br(1) y 1 Br(1)z1 Br(1) z 1 Br(2)x1 Br(2) x 1 Br(2)y1 Br(2) y 1 Br(2)z1 Br(2) z 1 Br(3)x1 Br(3) x 1 Br(3)y1 Br(3) y 1 Br(3)z1 Br(3) z 1 Br(4)x1 Br(4) x 1 Br(4)y1 Br(4) y 1 Br(4)z1 Br(4) 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 Rb(1)x1 0.0033(3) -0.87(1) 0.0023(3) -0.0024(3) Rb(1)y1 0.0233(3) -0.134(2) 0.0149(3) 0.0167(3) Rb(1)z1 0.0014(5) -0.75(5) 0(4) -0.0014(5) Rb(2)x1 0.0056(4) -0.19(1) 0.0020(5) 0.0053(4) Rb(2)y1 0.0198(4) -0.527(3) -0.0195(4) -0.0034(4) Rb(2)z1 0.0032(5) -0.84(2) 0.0016(5) -0.0028(5) Znx1 0.0012(4) -0.33(5) -0.0006(3) 0.0010(4) Zny1 0.0138(3) -0.730(4) -0.0017(3) -0.0137(3) Znz1 0.0011(5) -0.76(7) 0.0001(5) -0.0011(5) Br(1)x1 0.0053(3) -0.67(1) -0.0027(3) -0.0046(3) Br(1)y1 0.0535(4) -0.699(1) -0.0169(5) -0.0508(4) Br(1)z1 0.0041(4) -0.03(1) 0.0040(4) 0.0007(4) Br(2)x1 0.0013(3) -0.27(4) -0.0001(3) 0.0013(3) Br(2)y1 0.0699(5) -0.892(1) 0.0545(5) -0.0438(5) Br(2)z1 0.0023(4) -0.77(3) 0.0004(5) -0.0023(4) Br(3)x1 0.0341(3) -0.913(1) 0.0291(3) -0.0178(3) Br(3)y1 0.0251(5) -0.460(3) -0.0243(5) 0.0062(4) Br(3)z1 0.0247(4) -0.038(2) 0.0240(4) 0.0058(4) Br(4)x1 0.0348(3) -0.413(1) -0.0297(3) 0.0182(3) Br(4)y1 0.0291(5) -0.453(3) -0.0278(5) 0.0085(3) Br(4)z1 0.0184(4) -0.508(3) -0.0184(4) -0.0009(3) 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 Rb(1) Rb 0.0254(6) 0.0369(8) 0.0172(6) -0.0001(13) 0.0009(5) -0.0022(18) Rb(2) Rb 0.0654(12) 0.0450(11) 0.0176(7) 0.0090(21) -0.0006(7) -0.0008(19) Zn Zn 0.0217(6) 0.0210(7) 0.0140(6) -0.0002(16) 0.0000(5) 0.0004(18) Br(1) Br 0.0376(8) 0.0540(13) 0.0119(6) -0.0081(16) -0.0036(6) -0.0023(15) Br(2) Br 0.0258(7) 0.0581(12) 0.0200(7) 0.0053(15) -0.0054(6) -0.0010(17) Br(3) Br 0.0604(16) 0.0237(13) 0.0291(13) -0.0165(12) 0.0133(13) -0.0025(12) Br(4) Br 0.0549(15) 0.0266(14) 0.0306(14) 0.0090(12) 0.0071(13) 0.0010(12) _reflns_number_total 4496 _refine_ls_R_factor_all 0.12 _refine_ls_wR_factor_all 0.119 loop_ _reflns_class_code _reflns_class_description _reflns_class_number_total _reflns_class_wR_factor_all Main 'Main reflections' 1494 0.088 Sat1 '1st-order satellites' 3002 0.154