# Electronic Supplementary Material (ESI) for RSC Advances # This journal is © The Royal Society of Chemistry 2012 data_global _journal_name_full 'RSC Advances' _journal_coden_cambridge 1500 #TrackingRef '- SRBVO2.cif' #============================================================================== # 0. AUDIT DETAILS _audit_creation_date 'Jan 18 15:00:23 2012' _audit_creation_method 'PLATON option' _audit_update_record ; ; #=============================================================================== # 1. SUBMISSION DETAILS # 1. SUBMISSION DETAILS _publ_contact_author_name ; Prof. T. N. Guru Row ; _publ_contact_author_address ; Prof. T. N. Guru Row Solid State and Structural Chemistry Unit Indian Institute of Science Bangalore 560012 India ; _publ_contact_author_email ssctng@sscu.iisc.ernet.in _publ_contact_author_fax '(91) 80 2360 1310' _publ_contact_author_phone '(91) 80 2293 2796' _publ_requested_category ? _publ_contact_letter ; ? ; #=============================================================================== # 2. PROCESSING SUMMARY (JOURNAL OFFICE ONLY) _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_suppl_publ_number ? _journal_suppl_publ_pages ? #=============================================================================== # 3. TITLE AND AUTHOR LIST _publ_section_title ; ? ; _publ_section_title_footnote ; ? ; loop_ _publ_author_name _publ_author_address 'Dipankar Saha' ; Solid State and Structural Chemistry Unit Indian Institute of Science Bangalore 560012 India ; 'Prangya Parimita Sahoo' ; Solid State and Structural Chemistry Unit Indian Institute of Science Bangalore 560012 India ; 'Giridhar Madras' ; Solid State and Structural Chemistry Unit Indian Institute of Science Bangalore 560012 India ; 'T. N. Guru Row' ; Solid State and Structural Chemistry Unit Indian Institute of Science Bangalore 560012 India ; #=============================================================================== # 4. TEXT _publ_section_synopsis ; ? ; _publ_section_abstract ; ? ; # Insert blank lines between paragraphs _publ_section_comment ; ; _publ_section_exptl_prep ; ? ; _publ_section_exptl_refinement ; ? ; # Insert blank lines between references _publ_section_references ; Allen, F.H. (2002). Acta Cryst. B58, 380-388. Altomare, A., Burla, M.C., Camalli, M., Cascarano, G.L., Giacovazzo, C. Guagliardi, A., Moliterni, A.G.G., Polidori, G. & Spagna, R. (1999) J. Appl. Cryst. 32, 115-119. Beurskens, P.T., Beurskens, G., de Gelder, R., Garc\'ia-Granda, S., Gould, R.O., Israel, R. & Smits, J.M.M. (1999) The DIRDIF99 Program System, Technical Report of the Crystallography Laboratory, University of Nijmegen, The Netherlands. Boer, J.L. de & Duisenberg, A.J.M. (1984). Acta Cryst. A40, C-410. Boeyens, J.C.A. (1978). J.Cryst.Mol.Struct. 8, 317-320. Cremer, D. & Pople, J.A. (1975). J. Am. Chem. Soc. 97, 1354-1358. Duisenberg, A.J.M. (1992). J. Appl. Cryst. 25, 92-96. Duisenberg, A.J.M., Kroon-Batenburg, L.M.J. & Schreurs, A.M.M. (2003). J. Appl. Cryst. 36, 220-229. Enraf-Nonius (1989). CAD-4 Software. Version 5. Enraf-Nonius, Delft, The Netherlands. Flack, H.D. (1983). Acta Cryst. A39, 876-881. Hooft, R.W.W. (1998). Collect Software, Nonius B.V., Delft, The Netherlands. LePage, Y. (1987). J. Appl. Cryst. 20, 264-269. Mackay, A.L. (1984). Acta Cryst. A40, 165-166. Meulenaer, J. de & Tompa, H. (1965). Acta Cryst. 19, 1014-1018. North, A.C.T., Phillips, D.C. & Mathews, F.S. (1968). Acta Cryst. A24, 351-359. Otwinowski, Z. & Minor, W. (1997). Methods in Enzymology, Vol. 276, Macromolecular Crystallography, Part A, edited by C.W. Carter & R.M. Sweet, pp. 307-326. London: Academic Press. Sheldrick, G.M. (1986). SHELXS86. University of G\"ottingen, Germany. Sheldrick, G.M. (1993). SHELXL93. University of G\"ottingen, Germany. Sheldrick, G.M. (1997). SHELXS97. University of G\"ottingen, Germany. Sheldrick, G.M. (1997). SHELXL97. University of G\"ottingen, Germany. Sluis, P. van der & Spek, A.L. (1990). Acta Cryst. A46, 194-201. Spek, A.L. (1987). Acta Cryst. C43, 1233-1235. Spek, A.L. (1988). J. Appl. Cryst. 21, 578-579. Spek, A.L. (1994). Am. Crystallogr. Assoc.-Abstracts, 22, 66. Spek, A.L. (1997). HELENA, Program for Datareduction, Utrecht University, The Netherlands. Spek, A.L. (2003). J. Appl. Cryst. 36, 7-13. Wilson, A.J.C. (1992). Ed. International Tables for Crystallography, Volume C, Kluwer Academic Publishers, Dordrecht, The Netherlands. ; _publ_section_acknowledgements ; ; _publ_section_figure_captions ; View of the title compound with the atom numbering scheme. Displacement ellipsoids for non-H atoms are drawn at the 50% probability level. ; #=============================================================================== data_sbvo2 _database_code_depnum_ccdc_archive 'CCDC 882405' #TrackingRef '- SRBVO2.cif' #=============================================================================== # 5. CHEMICAL DATA _chemical_name_systematic ; ; _chemical_name_common ? _chemical_melting_point ? _chemical_formula_moiety ? _chemical_formula_sum 'Bi0.13 O8 Sr2.80 V2' _chemical_formula_weight 503.08 _chemical_compound_source 'see text' loop_ _atom_type_symbol _atom_type_description _atom_type_scat_dispersion_real _atom_type_scat_dispersion_imag _atom_type_scat_source Bi Bi -4.1077 10.2566 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' Sr Sr -1.5307 3.2498 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' V V 0.3005 0.5294 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' #=============================================================================== # 6. CRYSTAL DATA _symmetry_cell_setting Trigonal _symmetry_space_group_name_Hall '-R 3 2"' _symmetry_space_group_name_H-M 'R -3 m' _symmetry_Int_Tables_number 166 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 x,y,z 2 -y,x-y,z 3 -x+y,-x,z 4 y,x,-z 5 -x,-x+y,-z 6 x-y,-y,-z 7 -x,-y,-z 8 y,-x+y,-z 9 x-y,x,-z 10 -y,-x,z 11 x,x-y,z 12 -x+y,y,z 13 1/3+x,2/3+y,2/3+z 14 1/3-y,2/3+x-y,2/3+z 15 1/3-x+y,2/3-x,2/3+z 16 1/3+y,2/3+x,2/3-z 17 1/3-x,2/3-x+y,2/3-z 18 1/3+x-y,2/3-y,2/3-z 19 1/3-x,2/3-y,2/3-z 20 1/3+y,2/3-x+y,2/3-z 21 1/3+x-y,2/3+x,2/3-z 22 1/3-y,2/3-x,2/3+z 23 1/3+x,2/3+x-y,2/3+z 24 1/3-x+y,2/3+y,2/3+z 25 2/3+x,1/3+y,1/3+z 26 2/3-y,1/3+x-y,1/3+z 27 2/3-x+y,1/3-x,1/3+z 28 2/3+y,1/3+x,1/3-z 29 2/3-x,1/3-x+y,1/3-z 30 2/3+x-y,1/3-y,1/3-z 31 2/3-x,1/3-y,1/3-z 32 2/3+y,1/3-x+y,1/3-z 33 2/3+x-y,1/3+x,1/3-z 34 2/3-y,1/3-x,1/3+z 35 2/3+x,1/3+x-y,1/3+z 36 2/3-x+y,1/3+y,1/3+z _cell_length_a 5.6067(4) _cell_length_b 5.6067(4) _cell_length_c 20.0099(13) _cell_angle_alpha 90 _cell_angle_beta 90 _cell_angle_gamma 120 _cell_volume 544.74(3) _cell_formula_units_Z 3 _cell_measurement_temperature 120(2) _cell_measurement_reflns_used 100 _cell_measurement_theta_min 3.05 _cell_measurement_theta_max 29.10 _cell_special_details ; ; _exptl_crystal_description ' block' _exptl_crystal_colour ' light yellow' _exptl_crystal_size_max 0.15 _exptl_crystal_size_mid 0.12 _exptl_crystal_size_min 0.09 _exptl_crystal_size_rad ? _exptl_crystal_density_meas ? _exptl_crystal_density_diffrn 4.598 _exptl_crystal_density_method 'Not Measured' _exptl_crystal_F_000 682 _exptl_absorpt_coefficient_mu 26.105 _exptl_crystal_density_meas_temp ? _exptl_absorpt_correction_type 'numerical from crystal shape' _exptl_absorpt_process_details ; CrysAlisPro, Oxford Diffraction Ltd., Version 1.171.33.34d (release 27-02-2009 CrysAlis171 .NET) (compiled Feb 27 2009,15:38:38) Empirical absorption correction using spherical harmonics, implemented in SCALE3 ABSPACK scaling algorithm. ; _exptl_absorpt_correction_T_min 0.1111 _exptl_absorpt_correction_T_max 0.2020 #=============================================================================== # 7. EXPERIMENTAL DATA _exptl_special_details ; ; _diffrn_ambient_temperature 120(2) _diffrn_radiation_wavelength 0.71073 _diffrn_radiation_type MoK\a _diffrn_radiation_source 'fine-focus sealed tube' _diffrn_radiation_monochromator graphite _diffrn_measurement_device_type 'Xcalibur, Eos, Mova' _diffrn_measurement_method '\w scans' _diffrn_detector_area_resol_mean 16.0839 _diffrn_standards_number 0 _diffrn_standards_interval_count ? _diffrn_standards_interval_time ? _diffrn_standards_decay_% ? _diffrn_reflns_number 2772 _diffrn_reflns_av_R_equivalents 0.0359 _diffrn_reflns_av_sigmaI/netI 0.0165 _diffrn_reflns_limit_h_min -7 _diffrn_reflns_limit_h_max 7 _diffrn_reflns_limit_k_min -7 _diffrn_reflns_limit_k_max 7 _diffrn_reflns_limit_l_min -27 _diffrn_reflns_limit_l_max 26 _diffrn_reflns_theta_min 3.05 _diffrn_reflns_theta_max 29.10 _reflns_number_total 213 _reflns_number_gt 185 _reflns_threshold_expression >2\s(I) _diffrn_measured_fraction_theta_max 0.982 _diffrn_reflns_theta_full 29.10 _diffrn_measured_fraction_theta_full 0.982 _computing_data_collection ; CrysAlisPro, Oxford Diffraction Ltd., Version 1.171.33.32 ; _computing_cell_refinement ; CrysAlisPro, Oxford Diffraction Ltd., Version 1.171.33.32 ; _computing_data_reduction ; CrysAlisPro, Oxford Diffraction Ltd., Version 1.171.33.32 ; _computing_structure_solution ; CrysAlisPro, Oxford Diffraction Ltd., Version 1.171.33.32 ; _computing_structure_refinement 'SHELXS 97 (Sheldrick, 1997)' _computing_molecular_graphics 'SHELXL97 (Sheldrick, 1997)' _computing_publication_material 'PLATON (Spek, 2003)' #=============================================================================== # 8. REFINEMENT DATA _refine_special_details ; Refinement of F^2^ against ALL reflections. The weighted R-factor wR and goodness of fit S are based on F^2^, conventional R-factors R are based on F, with F set to zero for negative F^2^. The threshold expression of F^2^ > 2sigma(F^2^) is used only for calculating R-factors(gt) etc. and is not relevant to the choice of reflections for refinement. R-factors based on F^2^ are statistically about twice as large as those based on F, and R- factors based on ALL data will be even larger. ; _refine_ls_structure_factor_coef Fsqd _refine_ls_matrix_type full _refine_ls_weighting_scheme calc _refine_ls_weighting_details 'calc w=1/[\s^2^(Fo^2^)+(0.0287P)^2^+1.2595P] where P=(Fo^2^+2Fc^2^)/3' _atom_sites_solution_primary direct _atom_sites_solution_secondary difmap _refine_ls_extinction_method SHELXL _refine_ls_extinction_coef 0.0047(5) _refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc^2^\l^3^/sin(2\q)]^-1/4^ _refine_ls_abs_structure_details 'Flack H D (1983), Acta Cryst. A39, 876-881' _refine_ls_number_reflns 213 _refine_ls_number_parameters 25 _refine_ls_number_restraints 0 _refine_ls_R_factor_all 0.0345 _refine_ls_R_factor_gt 0.0285 _refine_ls_wR_factor_ref 0.0558 _refine_ls_wR_factor_gt 0.0551 _refine_ls_goodness_of_fit_ref 1.208 _refine_ls_restrained_S_all 1.208 _refine_ls_shift/su_max 0.000 _refine_ls_shift/su_mean 0.000 _refine_diff_density_max 0.890 _refine_diff_density_min -0.960 _refine_diff_density_rms 0.177 #=============================================================================== # 9. ATOMIC COORDINATES AND DISPLACEMENT PARAMETERS loop_ _atom_site_label _atom_site_type_symbol _atom_site_thermal_displace_type _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy _atom_site_U_iso_or_equiv _atom_site_calc_flag _atom_site_refinement_flags _atom_site_disorder_assembly _atom_site_disorder_group Bi2 Bi Uani 0.513(5) 0.257(8) 0.1335(11) 0.022 0.060(7) . . . -11 V1 V Uani 0.33333 0.66667 0.07265(8) 1.000 0.0079(4) . . . -7 O1 O Uani 0.33333 0.66667 -0.0113(4) 1.000 0.0229(17) . . . -11 O2 O Uani 0.1682(5) 0.3364(10) 0.1009(2) 1.000 0.0231(14) . . . -11 Sr1 Sr Uani 0.00000 0.00000 0.00000 1.000 0.0154(4) . . . -11 Sr2 Sr Uani 0.00000 0.00001 0.20132(6) 0.900 0.0072(3) . . . -11 loop_ _atom_site_aniso_label _atom_site_aniso_U_11 _atom_site_aniso_U_22 _atom_site_aniso_U_33 _atom_site_aniso_U_23 _atom_site_aniso_U_13 _atom_site_aniso_U_12 Bi2 0.026(12) 0.070(10) 0.070(14) -0.004(10) -0.009(5) 0.013(5) V1 0.0093(7) 0.0093(7) 0.0051(9) 0.0000 0.0000 0.0047(3) O1 0.033(3) 0.033(3) 0.003(3) 0.0000 0.0000 0.0167(17) O2 0.039(3) 0.008(2) 0.0121(19) 0.0000(19) 0.0000(9) 0.0042(12) Sr1 0.0183(7) 0.0183(7) 0.0095(8) 0.0000 0.0000 0.0091(3) Sr2 0.0090(6) 0.0090(6) 0.0036(5) 0.0000 0.0000 0.0045(3) #=============================================================================== # 10. MOLECULAR GEOMETRY _geom_special_details ; Bond distances, angles etc. have been calculated using the rounded fractional coordinates. All su's are estimated from the variances of the (full) variance-covariance matrix. The cell esds are taken into account in the estimation of distances, angles and torsion angles ; loop_ _geom_bond_atom_site_label_1 _geom_bond_atom_site_label_2 _geom_bond_distance _geom_bond_site_symmetry_1 _geom_bond_site_symmetry_2 _geom_bond_publ_flag Bi2 Bi2 1.30(5) . 2_655 yes Bi2 Bi2 1.29(4) . 3_665 yes Bi2 Bi2 3.22(4) . 28_445 yes Bi2 Bi2 3.22(4) . 28_555 yes Bi2 Bi2 2.19(4) . 29_555 yes Bi2 Bi2 3.22(5) . 30_455 yes Bi2 Bi2 3.22(5) . 30_555 yes V1 O1 1.680(8) . . yes V1 O2 1.700(5) . . yes V1 O2 1.700(6) . 2_665 yes V1 O2 1.700(6) . 3_565 yes loop_ _geom_angle_atom_site_label_1 _geom_angle_atom_site_label_2 _geom_angle_atom_site_label_3 _geom_angle _geom_angle_site_symmetry_1 _geom_angle_site_symmetry_2 _geom_angle_site_symmetry_3 _geom_angle_publ_flag Bi2 Bi2 Bi2 60(3) 2_655 . 3_665 yes Bi2 Bi2 Bi2 132(2) 2_655 . 28_445 yes Bi2 Bi2 Bi2 78(2) 2_655 . 28_555 yes Bi2 Bi2 Bi2 134(2) 2_655 . 29_555 yes Bi2 Bi2 Bi2 151(2) 2_655 . 30_455 yes Bi2 Bi2 Bi2 29.5(16) 2_655 . 30_555 yes Bi2 Bi2 Bi2 151(2) 3_665 . 28_445 yes Bi2 Bi2 Bi2 29.6(16) 3_665 . 28_555 yes Bi2 Bi2 Bi2 134(2) 3_665 . 29_555 yes Bi2 Bi2 Bi2 132(2) 3_665 . 30_455 yes Bi2 Bi2 Bi2 78(2) 3_665 . 30_555 yes Bi2 Bi2 Bi2 121.0(10) 28_445 . 28_555 yes Bi2 Bi2 Bi2 16.9(10) 28_445 . 29_555 yes Bi2 Bi2 Bi2 23.2(8) 28_445 . 30_455 yes Bi2 Bi2 Bi2 104.2(11) 28_445 . 30_555 yes Bi2 Bi2 Bi2 104.1(14) 28_555 . 29_555 yes Bi2 Bi2 Bi2 104.3(11) 28_555 . 30_455 yes Bi2 Bi2 Bi2 84.1(10) 28_555 . 30_555 yes Bi2 Bi2 Bi2 17.0(11) 29_555 . 30_455 yes Bi2 Bi2 Bi2 104.0(14) 29_555 . 30_555 yes Bi2 Bi2 Bi2 120.9(11) 30_455 . 30_555 yes O1 V1 O2 109.42(15) . . . yes O1 V1 O2 109.42(15) . . 2_665 yes O1 V1 O2 109.42(15) . . 3_565 yes O2 V1 O2 109.5(2) . . 2_665 yes O2 V1 O2 109.53(18) . . 3_565 yes O2 V1 O2 109.5(3) 2_665 . 3_565 yes # Loop Mechanism for Extra Tables(s) #loop_ #_publ_manuscript_incl_extra_item #'_geom_extra_tableA_col_1' #'_geom_extra_tableA_col_2' #'_geom_extra_tableA_col_3' #'_geom_extra_table_head_A' #'_geom_table_footnote_A' #'_geom_extra_tableB_col_1' #'_geom_extra_tableB_col_2' #'_geom_extra_tableB_col_3' #'_geom_extra_table_head_B' #'_geom_table_footnote_B' # #loop_ #_geom_extra_tableA_col_1 #_geom_extra_tableA_col_2 #_geom_extra_tableA_col_3 # ? ? ? # #loop_ #_geom_extra_tableB_col_1 #_geom_extra_tableB_col_2 #_geom_extra_tableB_col_3 # ? ? ? # #_geom_table_footnote_A #; # ? #; # #_geom_table_footnote_B #; # ? #; # #_geom_table_footnote_A #; # ? #; # #_geom_table_footnote_B #; # ? #; _iucr_refine_instruction_details ; ; #===END