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_mod1023433188 _journal_name_full 'Acta Crystallographica Section C' _journal_volume 39 _journal_year 1983 _journal_page_first 678 _journal_page_last 680 _journal_paper_doi https://doi.org/10.1107/S0108270183005909 _publ_contact_author_name 'Overeijnder, H.' _publ_contact_author_email ? loop_ _publ_author_name 'van den Berg, A.J.' 'Overeijnder, H.' 'Tuinstra, F.' _publ_section_title ;The average structure of K~2~MoO~4~ in the incommensurate phase at 633K ; _exptl_crystal_type_of_structure cryst _diffrn_ambient_temperature 633 _diffrn_source x-ray _exptl_special_details ;Guinier-Lenne camera. Peak intensities estimated with an optical densitometer ; _chemical_formula_sum 'K6 Mo4 O16' _cell_length_a 10.933(3) _cell_length_b 6.312(2) _cell_length_c 7.944(2) _cell_angle_alpha 90 _cell_angle_beta 90 _cell_angle_gamma 90 _cell_volume 548.2 _cell_formula_units_Z 4 _space_group_crystal_system orthorhombic _space_group_name_H-M_alt 'C c m m' loop_ _space_group_symop_id _space_group_symop_operation_xyz 1 x,y,z 2 -x,-y,z+1/2 3 x,-y,-z+1/2 4 -x,y,-z 5 x+1/2,y+1/2,z 6 -x+1/2,-y+1/2,z+1/2 7 x+1/2,-y+1/2,-z+1/2 8 -x+1/2,y+1/2,-z 9 -x,-y,-z 10 x,y,-z+1/2 11 -x,y,z+1/2 12 x,-y,z 13 -x+1/2,-y+1/2,-z 14 x+1/2,y+1/2,-z+1/2 15 -x+1/2,y+1/2,z+1/2 16 x+1/2,-y+1/2,z _reflns_number_gt 71 _refine_ls_R_factor_gt ? _refine_ls_wR_factor_gt 0.063 loop_ _atom_site_label _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 K(1) 1 0 0 0 ? Uiso K(2) 1 0.33333 0 0.320(3) ? Uiso Mo 1 0.33333 0 0.760(4) ? Uiso O(1) 1 0.179(1) 0 0.791(4) ? Uiso O(2) 1 0.406(2) 0 0.950(4) ? Uiso O(3) 1 0.374(1) 0.221(1) 0.650(4) ? Uiso