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 # # # ################################################################################ data_BaMn210 loop_ _publ_author_name 'Sciau, Ph.' 'Lapasset, J.' 'Grebille, D.' 'Berar, J.F.' _publ_section_title ;Incommensurate modulated structure of BaMnF~4~with monoclinic symmetry at 100 and 210K ; _journal_name_full 'Acta Cryst. B' _journal_volume 44 _journal_year 1988 _journal_page_first 108 _journal_page_last 116 _journal_paper_doi https://doi.org/10.1107/S0108768187010280 _cell_length_a 6.01(1) _cell_length_b 30.32(6) _cell_length_c 8.44(2) _cell_angle_alpha 90 _cell_angle_beta 90 _cell_angle_gamma 90 _cell_volume 1538(5) _exptl_crystal_density_diffrn 2.3165 _exptl_absorpt_coefficient_mu 6.698 _cell_formula_units_Z 8 _cell_measurement_temperature 210 _space_group_crystal_system monoclinic _space_group_ssg_name_WJJ 'U:A 21 1 1:1 1 1' _space_group_ssg_name X21(\a00)0 loop_ _space_group_symop_ssg_id _space_group_symop_ssg_operation_algebraic 1 x1,x2,x3,x4 2 1/2+x1,-x2,-x3,x4 3 x1,1/2+x2,1/2+x3,x4 4 1/2+x1,1/2-x2,1/2-x3,x4 5 x1,1/2+x2,x3,1/2+x4 6 1/2+x1,1/2-x2,-x3,1/2+x4 7 x1,x2,1/2+x3,1/2+x4 8 1/2+x1,-x2,1/2-x3,1/2+x4 _space_group_name_H-M_alt 'A 21 1 1' loop_ _space_group_symop_id _space_group_symop_operation_xyz 1 x,y,z 2 1/2+x,-y,-z 3 x,1/2+y,1/2+z 4 1/2+x,1/2-y,1/2-z 5 x,1/2+y,z 6 1/2+x,1/2-y,-z 7 x,y,1/2+z 8 1/2+x,-y,1/2-z _chemical_formula_sum 'Ba1 F4 Mn1' _chemical_formula_weight 268.3 _chemical_name_common ? _chemical_name_mineral ? _exptl_crystal_type_of_structure mod _cell_modulation_dimension 1 _diffrn_ambient_temperature 210 _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 ; Anisotropic temperature factors refined for reflections with 0.38<sin\t/\l<0.71. WARNING: The published thermal displacement parameters, Biso, have been converted to Uiso. ; loop_ _atom_type_symbol Ba Mn F 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 Ba Ba 8 1 0.4480 0.17227(2) 0.2504(2) 0.0100(3) Uani Mn Mn 8 1 -0.0050(2) 0.20806(3) 0.0015(5) 0.0065(3) Uani F1 F 8 1 0.1976(7) 0.1500(2) 0.0073(10) 0.009(1) Uani F2 F 8 1 0.7213(8) 0.1680(2) 0.0056(10) 0.012(1) Uani F3 F 8 1 0.3347(8) 0.2319(2) 0.0034(12) 0.015(1) Uani F4 F 8 1 0.0245(10) 0.2110(2) 0.2518(13) 0.027(1) Uani _refine_ls_mod_func_description 'Displacive modulation:Fourier series. Up to 2nd-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 0.395 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 0.395 0 0 2 0.790 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 Bax1 Ba x 1 Bax2 Ba x 2 Bay1 Ba y 1 Bay2 Ba y 2 Baz1 Ba z 1 Baz2 Ba z 2 Mnx1 Mn x 1 Mnx2 Mn x 2 Mny1 Mn y 1 Mny2 Mn y 2 Mnz1 Mn z 1 Mnz2 Mn z 2 F1x1 F1 x 1 F1x2 F1 x 2 F1y1 F1 y 1 F1y2 F1 y 2 F1z1 F1 z 1 F1z2 F1 z 2 F2x1 F2 x 1 F2x2 F2 x 2 F2y1 F2 y 1 F2y2 F2 y 2 F2z1 F2 z 1 F2z2 F2 z 2 F3x1 F3 x 1 F3x2 F3 x 2 F3y1 F3 y 1 F3y2 F3 y 2 F3z1 F3 z 1 F3z2 F3 z 2 F4x1 F4 x 1 F4x2 F4 x 2 F4y1 F4 y 1 F4y2 F4 y 2 F4z1 F4 z 1 F4z2 F4 z 2 loop_ _atom_site_displace_Fourier_param_id _atom_site_displace_Fourier_param_cos _atom_site_displace_Fourier_param_sin Bax1 0.0128 0.0141(2) Bax2 -0.0002(2) 0.0038(3) Bay1 0.00356(4) 0.00305(4) Bay2 0.00046(4) 0.00127(3) Baz1 -0.0009(1) -0.0002(1) Baz2 0.0006(2) -0.0011(2) Mnx1 -0.0014(3) -0.0010(3) Mnx2 0.0003(5) 0.0007(5) Mny1 0.00016(6) -0.00049(5) Mny2 0.00066(7) -0.00015(7) Mnz1 0.0032(2) 0.0005(2) Mnz2 0.0013(6) -0.0022(5) F1x1 0.0001(10) -0.0019(11) F1x2 0.0007(18) -0.0003(18) F1y1 0.0006(2) -0.0006(2) F1y2 0.0004(3) -0.0003(3) F1z1 0.0097(9) 0.0129(8) F1z2 0.0015(17) -0.0052(17) F2x1 -0.0061(13) 0.0013(12) F2x2 -0.0010(18) 0.0028(18) F2y1 0.0027(3) -0.0011(3) F2y2 0.0011(3) -0.0001(3) F2z1 -0.0068(9) -0.0096(9) F2z2 -0.0022(17) 0.0021(16) F3x1 -0.0056(13) 0.0013(12) F3x2 -0.0004(20) -0.0015(22) F3y1 0.0007(3) -0.0012(3) F3y2 0.0010(3) 0.0003(3) F3z1 -0.0237(10) -0.0071(10) F3z2 0.0015(22) 0.0073(18) F4x1 0.0248(15) 0.0060(16) F4x2 -0.0083(24) 0.0015(30) F4y1 0.0048(4) 0.0079(3) F4y2 0.0006(4) -0.0013(5) F4z1 0.0018(12) 0.0009(10) F4z2 -0.0041(20) -0.0046(20) _reflns_number_gt 3844 _refine_ls_R_factor_gt 0.0561 _refine_ls_wR_factor_all ? loop_ _reflns_class_code _reflns_class_description _reflns_class_number_gt _reflns_class_R_factor_gt Main 'Main reflections' 669 0.032 Sat1 '1st-order satellites' 2476 0.072 Sat2 '2nd-order satellites' 699 0.167