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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-293 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 13.330(3) _cell_length_b 7.656(2) _cell_length_c 9.707(2) _cell_angle_alpha 90 _cell_angle_beta 90 _cell_angle_gamma 90 _cell_volume 990.6(4) _cell_formula_units_Z 4 _exptl_crystal_density_diffrn 3.7263 _exptl_absorpt_coefficient_mu 28.289 _cell_measurement_temperature 293(2) _space_group_crystal_system orthorhombic _space_group_ssg_name_IT 'P c m n (0 0 \g) s s -1' _space_group_ssg_name Pcmn(00\g)ss0 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,x3,1/2+x4 4 1/2-x1,1/2-x2,1/2+x3,x4 5 -x1,-x2,-x3,-x4 6 1/2+x1,-x2,1/2-x3,1/2-x4 7 -x1,1/2+x2,-x3,1/2-x4 8 1/2+x1,1/2+x2,1/2-x3,-x4 _space_group_name_H-M_alt 'P c m 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 293(2) _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 ? 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 0.3234(1) 0.2500 0.5153(1) 0.0438(4) Uani Rb(2) Rb 4 1 0.5968(1) 0.2500 0.8730(1) 0.0745(6) Uani Zn Zn 4 1 0.5777(1) 0.2500 0.2746(1) 0.0289(4) Uani Br(1) Br 4 1 0.5831(1) 0.2500 0.5184(1) 0.0665(7) Uani Br(2) Br 4 1 0.4126(1) 0.2500 0.1802(1) 0.0639(8) Uani Br(3) Br 8 1 0.6593(1) 0.5012(1) 0.1839(1) 0.0664(5) 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 0.293 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 0.293 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)y1 Rb(1) y 1 Rb(2)y1 Rb(2) y 1 Zny1 Zn y 1 Br(1)y1 Br(1) y 1 Br(2)y1 Br(2) y 1 Br(3)x1 Br(3) x 1 Br(3)y1 Br(3) y 1 Br(3)z1 Br(3) 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)y1 0.0147(4) -0.155(4) -0.0011(5) -0.0147(4) Rb(2)y1 0.0143(5) -0.527(5) 0.0110(5) 0.0091(5) Zny1 0.0098(4) -0.716(6) -0.0030(4) 0.0093(4) Br(1)y1 0.0354(5) -0.694(2) -0.0060(6) 0.0349(5) Br(2)y1 0.0520(5) -0.899(2) -0.0516(5) 0.0059(7) Br(3)x1 0.0252(2) -0.916(1) -0.0252(2) 0.0001(3) Br(3)y1 0.0193(3) -0.468(2) 0.0183(3) 0.0062(4) Br(3)z1 0.0150(3) -0.022(3) -0.118(3) -0.0092(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 0.0354(6) 0.0593(9) 0.0367(6) 0 0.0029(5) 0 Rb(2) Rb 0.1170(14) 0.0696(11) 0.0369(8) 0 -0.0055(8) 0 Zn Zn 0.0296(7) 0.0279(7) 0.0292(7) 0 -0.0004(5) 0 Br(1) Br 0.0602(9) 0.1152(18) 0.0240(6) 0 -0.0074(6) 0 Br(2) Br 0.0338(7) 0.1165(22) 0.0414(8) 0 -0.0121(6) 0 Br(3) Br 0.0982(11) 0.0378(7) 0.0631(8) -0.0316(8) 0.0250(9) -0.0046(6) _reflns_number_total 4166 _refine_ls_R_factor_all 0.08 _refine_ls_wR_factor_all 0.08 loop_ _reflns_class_code _reflns_class_description _reflns_class_number_total _reflns_class_wR_factor_all Main 'Main reflections' 1512 0.063 Sat1 '1st-order satellites' 2654 0.167