#============================================================================== data_New_Global_Publ_Block _publ_section_related_literature ; Trends in syntheses, structures and properties for series of ammine rare-earth metal borohydrides, M(BH4)3-nNH3 (M = Y, Gd and Dy) ; #Added by publCIF _publcif_datablock.id '{ef29f99d-8ece-4bb2-9d67-3054900fd132}' loop_ _publcif_info_datablock.id _publcif_info_datablock.publ_exptl _publcif_info_datablock.publ_geom _publcif_info_datablock.structure '{ef29f99d-8ece-4bb2-9d67-3054900fd132}' . . . # Added by publCIF - use a unique identifier for each data block #============================================================================== # SUBMISSION DETAILS _publ_contact_author_name ? # Name of author for correspondence _publ_contact_author_address # Address of author for correspondence ; ? ; _publ_contact_author_email trj@chem.au.dk _publ_contact_author_fax ? _publ_contact_author_phone ? _publ_contact_letter ; ? ; _publ_requested_journal ? _publ_requested_category ? #============================================================================== # TITLE AND AUTHOR LIST _publ_section_title ; Y(BH4)3-6NH3 ; _publ_section_title_footnote # remove if not required . # The loop structure below should contain the names and addresses of all # authors, in the required order of publication. Repeat as necessary. # NB if using publCIF, the Author database tool might prove useful # (see the Tools menu in publCIF) loop_ _publ_author_name _publ_author_footnote _publ_author_address 'Jepsen, Lars H.' #<--'Last name,first name' 'iNANO and Department of Chemisty, Aarhus University' 'Langelandsgade 140,Denmark' 'Ley, Morten B.' 'iNANO and Department of Chemisty, Aarhus University' 'Langelandsgade 140,Denmark' 'Cerny, Radovan' 'Laboratory of Crystallography, University of Geneva' '1211 Geneva, Switzerland' 'Lee, Young-Su' 'Korea Institute of Science and Technology' 'Seoul 136-791,Republic of Korea' 'Cho, Young Whan' 'Korea Institute of Science and Technology' 'Seoul 136-791,Republic of Korea' 'Ravnsbaek, Dorthe' 'University of Southern Denmark' 'Odense M,Denmark' 'Besenbacher, Flemming' 'iNANO and Department of Physics and Astronomy, Aarhus University' 'Ny Munkegade 120,Denmark' 'Skibsted, J\/orgen' 'iNANO and Department of Chemisty, Aarhus University' 'Langelandsgade 140,Denmark' 'Jensen, Torben R.' 'iNANO and Department of Chemisty, Aarhus University' 'Langelandsgade 140,Denmark' #============================================================================== # TEXT _publ_section_synopsis ; (type here to add) ; _publ_section_abstract ; (type here to add) ; _publ_section_keywords ; powder X-ray diffraction, DFT calculations ; loop_ _publ_body_element _publ_body_title _publ_body_contents section ; Introduction ; ; (type here to add) ; section ; Experimental ; ? subsection ; Synthesis and crystallization ; ; (type here to add) ; subsection ; Refinement ; ; (type here to add) ; section ; Results and discussion ; ; (type here to add) ; _publ_section_acknowledgements ; (type here to add) ; _publ_section_references ; (type here to add) ; _publ_section_figure_captions ; (type here to add) ; # CIF file # This file was generated by FINDSYM # Harold T. Stokes, Branton J. Campbell, Dorian M. Hatch # Brigham Young University, Provo, Utah, USA data_findsym-output _cell_measurement_temperature 298 #Added by publCIF _diffrn_radiation_wavelength 0.2072 #Added by publCIF _diffrn_radiation_type X-ray #Added by publCIF _cell_formula_units_Z 4 #Added by publCIF _cell_volume 1878.7(12) #Added by publCIF _symmetry_cell_setting cubic #Added by publCIF _chemical_formula_weight 235.6174 #Added by publCIF _chemical_formula_iupac Y(BH4)3(NH3)6 #Added by publCIF _audit_update_record ; 2015-06-15 # Formatted by publCIF ; _publcif_datablock.id '{8cdb94b2-6f60-49ef-9b30-5fb4542f2c65}' loop_ _publcif_info_datablock.id _publcif_info_datablock.publ_exptl _publcif_info_datablock.publ_geom _publcif_info_datablock.structure '{8cdb94b2-6f60-49ef-9b30-5fb4542f2c65}' y y y _audit_creation_method FINDSYM _symmetry_space_group_name_H-M "P 21 3" _symmetry_Int_Tables_number 198 _cell_length_a 12.339(5) _cell_length_b 12.339(5) _cell_length_c 12.339(5) _cell_angle_alpha 90.00000 _cell_angle_beta 90.00000 _cell_angle_gamma 90.00000 loop_ _space_group_symop_id _space_group_symop_operation_xyz 1 x,y,z 2 x+1/2,-y+1/2,-z 3 -x,y+1/2,-z+1/2 4 -x+1/2,-y,z+1/2 5 y,z,x 6 y+1/2,-z+1/2,-x 7 -y,z+1/2,-x+1/2 8 -y+1/2,-z,x+1/2 9 z,x,y 10 z+1/2,-x+1/2,-y 11 -z,x+1/2,-y+1/2 12 -z+1/2,-x,y+1/2 loop_ _atom_site_label _atom_site_type_symbol _atom_site_symmetry_multiplicity _atom_site_Wyckoff_label _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy B1 B 4 a 0.24090 0.24090 0.24090 1.00000 B2 B 4 a 0.76410 0.76410 0.76410 1.00000 B3 B 4 a 0.50000 0.50000 0.50000 1.00000 H1 H 12 b 0.68580 0.37480 0.10610 1.00000 H2 H 12 b 0.19470 0.39020 0.39790 1.00000 H3 H 12 b 0.70160 0.37070 -0.02640 1.00000 H4 H 12 b 0.20860 0.38560 0.53030 1.00000 H5 H 12 b 0.74640 0.47390 0.04190 1.00000 H6 H 12 b 0.25050 0.49150 0.46400 1.00000 H7 H 4 a 0.18270 0.18270 0.18270 1.00000 H8 H 4 a 0.82220 0.82220 0.82220 1.00000 H9 H 12 b 0.32520 0.26100 0.19090 1.00000 H10 H 12 b 0.82160 0.25290 0.31270 1.00000 H11 H 4 a 0.55820 0.55820 0.55820 1.00000 H12 H 12 b 0.48050 0.41410 0.54840 1.00000 N1 N 12 b 0.68120 0.42190 0.03660 1.00000 N2 N 12 b 0.18720 0.43670 0.46750 1.00000 Y Y 4 a 0.00000 0.00000 0.00000 1.00000 loop_ _publcif_info_cif.paper_type E