# Electronic Supplementary Material (ESI) for Dalton Transactions # This journal is © The Royal Society of Chemistry 2012 data_global _journal_name_full 'Dalton Trans.' _journal_coden_cambridge 0222 #============================================================================= # PROCESSING SUMMARY (IUCr Office Use Only) _journal_data_validation_number ? _journal_date_recd_electronic ? _journal_date_to_coeditor ? _journal_date_from_coeditor ? _journal_date_accepted ? _journal_date_printers_first ? _journal_date_printers_final ? _journal_date_proofs_out ? _journal_date_proofs_in ? _journal_coeditor_name ? _journal_coeditor_code ? _journal_coeditor_notes ; ? ; _journal_techeditor_code ? _journal_techeditor_notes ; ? ; _journal_coden_ASTM ? _journal_year ? _journal_volume ? _journal_issue ? _journal_page_first ? _journal_page_last ? _journal_paper_category ? _journal_suppl_publ_number ? _journal_suppl_publ_pages ? #============================================================================= # 1. SUBMISSION DETAILS _publ_contact_author_name 'Tao Yang, Junliang Sun' _publ_contact_author_address ; College of Chemistry and Chemical Engineering, Chongqing University, Chongqing, China. P. R. 400044 Inorganic & Structural Chemistry and Berzelii Centre EXSELENT on Porous Materials Stockholm University, S-106 91 Stockholm, Sweden ; _publ_contact_author_email 'taoyang1981@gmail.com; junliang.sun@mmk.su.se' _publ_contact_author_fax ? _publ_contact_author_phone ? _publ_contact_letter ; ? ; _publ_requested_coeditor_name ? _publ_requested_category ? # Definition of non standard CIF items (Reliability indices used in FULLPROF) loop_ _publ_manuscript_incl_extra_item _publ_manuscript_incl_extra_info _publ_manuscript_incl_extra_defn # Name Explanation Standard? # ------ ----------- --------- '_pd_proc_ls_prof_cR_factor' 'Prof. R-factor CORRECTED for background' no '_pd_proc_ls_prof_cwR_factor' 'wProf.R-factor CORRECTED for background' no '_pd_proc_ls_prof_cwR_expected' 'wProf.Expected CORRECTED for background' no '_pd_proc_ls_prof_chi2' 'Chi-square for all considered points' no '_pd_proc_ls_prof_echi2' 'Chi-2 for points with Bragg contribution' no #============================================================================= # 3. TITLE AND AUTHOR LIST _publ_section_title ; ; _publ_section_title_footnote ; ; # The loop structure below should contain the names and addresses of all # authors, in the required order of publication. Repeat as necessary. loop_ _publ_author_name _publ_author_footnote _publ_author_address #<--'Last name, first name' T.Yang ; ? ; ; ? ; V.Petricek '' '' W.Wan '' '' J.Sun '' '' #============================================================================= # 4. TEXT _publ_section_synopsis ; ? ; _publ_section_abstract ; ? ; _publ_section_comment ; ? ; _publ_section_exptl_prep # Details of the preparation of the sample(s) # should be given here. ; ? ; _publ_section_exptl_refinement ; ? ; _publ_section_references ; ? ; _publ_section_figure_captions ; ? ; _publ_section_acknowledgements ; ? ; #============================================================================= #============================================================================= # If more than one structure is reported, the remaining sections should be # completed per structure. For each data set, replace the '?' in the # data_? line below by a unique identifier. data_Bi2MnAl6O14 _database_code_depnum_ccdc_archive 'CCDC 846921' #TrackingRef '- Bi2MnAl6O14.cif' #============================================================================= # 5. CHEMICAL DATA _chemical_name_systematic ; Bi2MnAl6O14 ; _chemical_name_common Bi2MnAl6O14 _chemical_formula_moiety Al11.82Bi4Mn2.18O28 _chemical_formula_structural ? _chemical_formula_analytical ? _chemical_formula_iupac ? _chemical_formula_sum Al11.82Bi4Mn2.18O28 _chemical_formula_weight 1722.48 _chemical_melting_point ? _chemical_compound_source ? # for minerals and # natural products #============================================================================= # 6. POWDER SPECIMEN AND CRYSTAL DATA _symmetry_cell_setting orthorhombic _symmetry_space_group_name_H-M 'P b a m' loop_ _symmetry_equiv_pos_as_xyz '-x, -y, -z' '-x, -y, z' '-x+1/2, y+1/2, -z' '-x+1/2, y+1/2, z' 'x, y, -z' 'x, y, z' 'x+1/2, -y+1/2, -z' 'x+1/2, -y+1/2, z' _cell_length_a 7.603340(70) _cell_length_b 8.210910(73) _cell_length_c 8.539050(74) _cell_angle_alpha 90 _cell_angle_beta 90 _cell_angle_gamma 90 _cell_volume 533.0958(82) _cell_formula_units_Z 1 _cell_measurement_temperature 293 _cell_special_details ; ? ; # The next three fields give the specimen dimensions in mm. The equatorial # plane contains the incident and diffracted beam. _pd_spec_size_axial ? # perpendicular to # equatorial plane _pd_spec_size_equat ? # parallel to # scattering vector # in transmission _pd_spec_size_thick ? # parallel to # scattering vector # in reflection # The next five fields are character fields that describe the specimen. _pd_spec_mounting # This field should be # used to give details of the # container. ; ? ; _pd_spec_mount_mode reflection _pd_spec_shape flat_sheet _pd_char_particle_morphology ? _pd_char_colour ? # use ICDD colour descriptions # The following three fields describe the preparation of the specimen. # The cooling rate is in K/min. The pressure at which the sample was # prepared is in kPa. The temperature of preparation is in K. _pd_prep_cool_rate ? _pd_prep_pressure ? _pd_prep_temperature ? # The next four fields are normally only needed for transmission experiments. _exptl_absorpt_coefficient_mu 79.815 _exptl_absorpt_correction_type ? _exptl_absorpt_process_details ? _exptl_absorpt_correction_T_min ? _exptl_absorpt_correction_T_max ? #============================================================================= # 7. EXPERIMENTAL DATA _exptl_special_details ; ? ; # The following item is used to identify the equipment used to record # the powder pattern when the diffractogram was measured at a laboratory # other than the authors' home institution, e.g. when neutron or synchrotron # radiation is used. _pd_instr_location ; ? ; _pd_calibration_special_details # description of the method used # to calibrate the instrument ; ? ; _diffrn_ambient_temperature 293 _diffrn_source ? # Put here: 'rotating-anode X-ray tube' or similar _diffrn_radiation_type CuK\a1 _diffrn_source_target ? # Put here the chemical symbol of the anode _diffrn_radiation_monochromator Ge _diffrn_measurement_device_type "X'Pert PRO" _diffrn_measurement_method ? _diffrn_detector_area_resol_mean ? # Not in version 2.0.1 _diffrn_detector ? _diffrn_detector_type ? # make or model of detector _pd_meas_scan_method ? # options are 'step', 'cont', # 'tof', 'fixed' or # 'disp' (= dispersive) _pd_meas_special_details ; ? ; # The following four items give details of the measured (not processed) # powder pattern. Angles are in degrees. _pd_meas_number_of_points 7846 _pd_meas_2theta_range_min 8.002 _pd_meas_2theta_range_max 109.987 _pd_meas_2theta_range_inc 0.013 #============================================================================= # 8. REFINEMENT DATA _refine_special_details ; ? ; # Use the next field to give any special details about the fitting of the # powder pattern. _pd_proc_ls_special_details ; ? ; # The next three items are given as text. _pd_proc_ls_profile_function ? _pd_proc_ls_background_function ? _pd_proc_ls_pref_orient_corr ; ? ; # The following profile R-factors are NOT CORRECTED for background # The sum is extended to all non-excluded points. # These are the current CIF standard _pd_proc_ls_prof_R_factor 5.183 _pd_proc_ls_prof_wR_factor 7.028 _pd_proc_ls_prof_wR_expected 2.903 # Items related to LS refinement _refine_ls_R_I_factor 1.958 _refine_ls_number_reflns 366 _refine_ls_number_parameters 62 _refine_ls_number_restraints 0 # The following four items apply to angular dispersive measurements. # 2theta minimum, maximum and increment (in degrees) are for the # intensities used in the refinement. _pd_proc_2theta_range_min 8.002 _pd_proc_2theta_range_max 109.987 _pd_proc_2theta_range_inc 0.013 _pd_proc_wavelength 1.540596 _diffrn_radiation_wavelength 1.540596 _exptl_crystal_colour brown _pd_block_diffractogram_id ? # The id used for the block containing # the powder pattern profile (section 11) # Give appropriate details in the next two text fields. _pd_proc_info_excluded_regions ? _pd_proc_info_data_reduction ? # The following items are used to identify the programs used. _computing_data_collection ? _computing_structure_solution superflip _computing_structure_refinement TOPAS _computing_molecular_graphics ? _computing_publication_material ? #============================================================================= # 9. ATOMIC COORDINATES AND DISPLACEMENT PARAMETERS loop_ _atom_site_label _atom_site_type_symbol _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy _atom_site_B_iso_or_equiv Bi Bi 4 0.83873(12) 0.166360(99) 0 1 0.921(50) Mn1 Mn 2 0.5 0 0.5 0.579(18) 1.21(19) Al1 Al 2 0.5 0 0.5 0.421(18) 1.21(19) Mn2 Mn 8 0.14625(59) 0.15199(47) 0.32484(32) 0.0116(87) 0.41(12) Al2 Al 8 0.14625(59) 0.15199(47) 0.32484(32) 0.9884(87) 0.41(12) Mn3 Mn 4 0.5 0 0.17130(57) 0.161(14) 0.84(17) Al3 Al 4 0.5 0 0.17130(57) 0.839(14) 0.84(17) O1 O 4 0.3602(16) 0.0639(12) 0 1 0.42(11) O2 O 8 0.6487(12) 0.92474(81) 0.33187(71) 1 0.42(11) O3 O 8 0.8703(10) 0.71092(82) 0.83030(67) 1 0.42(11) O4 O 4 0.3995(15) 0.7446(12) 0.5 1 0.42(11) O5 O 4 0.5 0.5 0.2727(11) 1 0.42(11) # Note: if the displacement parameters were refined anisotropically # the U matrices should be given as for single-crystal studies. #============================================================================= # 10. DISTANCES AND ANGLES / MOLECULAR GEOMETRY _geom_special_details ? loop_ _geom_bond_atom_site_label_1 _geom_bond_atom_site_label_2 _geom_bond_site_symmetry_1 _geom_bond_site_symmetry_2 _geom_bond_distance _geom_bond_publ_flag ? ? ? ? ? ? loop_ _geom_contact_atom_site_label_1 _geom_contact_atom_site_label_2 _geom_contact_distance _geom_contact_site_symmetry_1 _geom_contact_site_symmetry_2 _geom_contact_publ_flag ? ? ? ? ? ? loop_ _geom_angle_atom_site_label_1 _geom_angle_atom_site_label_2 _geom_angle_atom_site_label_3 _geom_angle_site_symmetry_1 _geom_angle_site_symmetry_2 _geom_angle_site_symmetry_3 _geom_angle _geom_angle_publ_flag ? ? ? ? ? ? ? ? loop_ _geom_torsion_atom_site_label_1 _geom_torsion_atom_site_label_2 _geom_torsion_atom_site_label_3 _geom_torsion_atom_site_label_4 _geom_torsion_site_symmetry_1 _geom_torsion_site_symmetry_2 _geom_torsion_site_symmetry_3 _geom_torsion_site_symmetry_4 _geom_torsion _geom_torsion_publ_flag ? ? ? ? ? ? ? ? ? ? loop_ _geom_hbond_atom_site_label_D _geom_hbond_atom_site_label_H _geom_hbond_atom_site_label_A _geom_hbond_site_symmetry_D _geom_hbond_site_symmetry_H _geom_hbond_site_symmetry_A _geom_hbond_distance_DH _geom_hbond_distance_HA _geom_hbond_distance_DA _geom_hbond_angle_DHA _geom_hbond_publ_flag ? ? ? ? ? ? ? ? ? ? ? #============================================================================= #============================================================================= # Additional structures (last six sections and associated data_? identifiers) # may be added at this point. #============================================================================= # The following lines are used to test the character set of files sent by # network email or other means. They are not part of the CIF data set. # abcdefghijklmnopqrstuvwxyzABCDEFGHIJKLMNOPQRSTUVWXYZ0123456789 # !@#$%^&*()_+{}:"~<>?|\-=[];'`,./