# 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