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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_CsCd loop_ _publ_author_name 'Speziali, N.L.' 'Chapuis, G.' _publ_section_title ;Study of the incommensurately modulated structure of Cs~2~CdBr~4~ by single-crystal diffraction ; _journal_name_full 'Acta Cryst. B' _journal_volume 45 _journal_year 1989 _journal_page_first 20 _journal_page_last 26 _journal_paper_doi https://doi.org/10.1107/S0108768188009279 _cell_length_a 10.205(4) _cell_length_b 7.887(3) _cell_length_c 13.925(7) _cell_angle_alpha 90 _cell_angle_beta 90 _cell_angle_gamma 90 _cell_volume 1120.8(8) _cell_formula_units_Z 4 _exptl_crystal_density_diffrn 4.134 _exptl_absorpt_coefficient_mu 81.622 _cell_measurement_temperature 245 _space_group_crystal_system orthorhombic _space_group_ssg_name_WJJ 'P:P n m a:-1 s s' _space_group_ssg_name Pnma(\a00)0ss loop_ _space_group_symop_ssg_id _space_group_symop_ssg_operation_algebraic 1 x1,x2,x3,x4 2 x1,1/2-x2,x3,1/2+x4 3 1/2+x1,x2,1/2-x3,1/2+x4 4 1/2+x1,1/2-x2,1/2-x3,x4 5 -x1,-x2,-x3,-x4 6 -x1,1/2+x2,-x3,1/2-x4 7 1/2-x1,-x2,1/2+x3,1/2-x4 8 1/2-x1,1/2+x2,1/2+x3,-x4 _space_group_name_H-M_alt 'P n m a' _chemical_formula_sum 'Br4 Cd1 Cs2' _chemical_formula_weight 697.8 _chemical_name_common ? _chemical_name_mineral ? _exptl_crystal_type_of_structure mod _cell_modulation_dimension 1 _diffrn_ambient_temperature 245 _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 ? loop_ _atom_type_symbol Cs Cd 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 Cs1 Cs 4 1 0.1234(2) 0.25 0.0976(2) ? Uani Cs2 Cs 4 1 -0.0165(2) 0.25 0.6759(1) ? Uani Cd Cd 4 1 0.2223(2) 0.25 0.4238(3) ? Uani Br1 Br 4 1 -0.0252(4) 0.25 0.4126(3) ? Uani Br2 Br 4 1 0.3219(4) 0.25 0.5926(3) ? Uani Br3 Br 8 1 0.3196(3) -0.0083(5) 0.3412(3) ? 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 0.170(3) 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 0.170 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 Cs1y1 Cs1 y 1 Cs2y1 Cs2 y 1 Cdy1 Cd y 1 Br1y1 Br1 y 1 Br2y1 Br2 y 1 Br3x1 Br3 x 1 Br3y1 Br3 y 1 Br3z1 Br3 z 1 loop_ _atom_site_displace_Fourier_param_id _atom_site_displace_Fourier_param_cos _atom_site_displace_Fourier_param_sin Cs1y1 0.0076(11) -0.0034(11) Cs2y1 0.0074(9) -0.0039(10) Cdy1 -0.0026(8) 0.0031(9) Br1y1 0.0021(21) 0.0112(26) Br2y1 0.0296(20) 0.0016(31) Br3x1 0.0046(11) -0.0029(10) Br3y1 -0.0170(12) 0.0020(20) Br3z1 0.0188(6) 0.0001(10) _reflns_number_gt 578 _refine_ls_R_factor_gt 0.054 _refine_ls_wR_factor_all ? loop_ _reflns_class_code _reflns_class_description _reflns_class_number_gt _reflns_class_R_factor_gt Main 'Main reflections' 386 0.045 Sat1 '1st-order satellites' 192 0.146