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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-95 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 13.184(4) _cell_length_b 7.599(2) _cell_length_c 9.623(5) _cell_angle_alpha 90 _cell_angle_beta 90 _cell_angle_gamma 90 _cell_volume 964.1(6) _cell_formula_units_Z 4 _exptl_crystal_density_diffrn 3.829 _cell_measurement_temperature 95(1) _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 95(1) _diffrn_ambient_pressure ? _diffrn_radiation_type 'neutrons 1.304 \%A' _diffrn_source 'HFR reactor in Petten' _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 0.3223(1) 0.2489(10) 0.5120(2) 0.0157(6) Uani Rb(2) Rb 4 1 0.5970(2) 0.2519(12) 0.8765(2) 0.0317(7) Uani Zn Zn 4 1 0.5789(1) 0.2497 0.2772(2) 0.0085(6) Uani Br(1) Br 4 1 0.5792(1) 0.2497(10) 0.5234(2) 0.0196(7) Uani Br(2) Br 4 1 0.4157(1) 0.2619(9) 0.1740(2) 0.0235(8) Uani Br(3) Br 4 1 0.6704(3) 0.4941(8) 0.1922(3) 0.0217(11) Uani Br(4) Br 4 1 0.6580(3) -0.0064(8) 0.1888(3) 0.0217(11) 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 0.0015(4) -0.78(5) 0.0003(5) -0.0015(4) Rb(1)y1 0.0268(4) -0.138(3) 0.0174(4) 0.0204(4) Rb(1)z1 0.0023(6) -0.98(4) 0.0023(6) -0.0003(6) Rb(2)x1 0.0057(6) -0.17(2) 0.0027(6) 0.0050(6) Rb(2)y1 0.0225(5) -0.520(3) -0.0223(5) -0.0028(5) Rb(2)z1 0.0026(6) -0.79(4) 0.0006(7) -0.0025(6) Znx1 0.0011(6) -0.63(9) -0.0007(6) -0.0008(6) Zny1 0.0133(4) -0.731(5) -0.0016(4) -0.0132(4) Znz1 0.0041(7) -0.93(3) 0.0037(7) -0.0018(6) Br(1)x1 0.0059(5) -0.67(1) -0.0027(5) -0.0052(5) Br(1)y1 0.0585(5) -0.702(1) -0.0172(6) -0.0560(5) Br(1)z1 0.0026(5) -0.89(3) 0.0020(5) -0.0016(6) Br(2)x1 0.0007(4) -0.3(1) -0.0003(5) 0.0006(4) Br(2)y1 0.0769(7) -0.890(1) 0.0593(6) -0.0490(7) Br(2)z1 0.0033(6) -0.74(3) -0.0002(6) -0.0033(6) Br(3)x1 0.0383(4) -0.904(2) 0.0316(4) -0.0218(4) Br(3)y1 0.0265(7) -0.434(4) -0.0243(7) 0.0107(6) Br(3)z1 0.0286(4) -0.026(2) 0.0283(4) 0.0046(4) Br(4)x1 0.0373(4) -0.410(2) -0.0315(4) 0.0200(4) Br(4)y1 0.0295(6) -0.442(3) -0.0276(6) 0.0105(6) Br(4)z1 0.0208(4) -0.535(3) -0.0203(4) -0.0046(4) loop_ _atom_site_aniso_label _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) 0.0118(9) 0.0232(11) 0.0120(9) -0.0022(21) 0.0002(8) 0.0022(29) Rb(2) 0.0444(13) 0.0396(13) 0.0112(10) -0.0008(32) 0.0000(9) 0.0060(28) Zn 0.0090(11) 0.0104(11) 0.0060(11) -0.0027(33) 0.0001(9) 0.0023(27) Br(1) 0.0178(12) 0.0345(17) 0.0065(9) -0.0079(25) -0.0023(9) 0(24) Br(2) 0.0137(10) 0.0441(17) 0.0126(11) 0.0069(24) -0.0060(9) 0.0030(23) Br(3) 0.0340(18) 0.0146(21) 0.0164(17) -0.0126(18) 0.0078(17) -0.0037(17) Br(4) 0.0382(19) 0.0073(20) 0.0195(19) 0.0054(17) 0.0118(17) -0.0008(19) _reflns_number_total 1482 _refine_ls_R_factor_all 0.05 _refine_ls_wR_factor_all 0.050 loop_ _reflns_class_code _reflns_class_description _reflns_class_number_total _reflns_class_wR_factor_all Main 'Main reflections' 502 0.040 Sat1 '1st-order satellites' 980 0.073