
#=======================================================================
data_global
#=======================================================================

_audit_creation_method                   'Jana2006 Version : 23/10/2008'


# 1. PROCESSING SUMMARY (IUCr Office Use 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_paper_category                  ?
_journal_techeditor_notes
; ?
;
_journal_coden_ASTM                      ?
_journal_name_full                       'Acta Crystallographica Section C'
_journal_year                            ?
_journal_volume                          ?
_journal_issue                           ?
_journal_page_first                      ?
_journal_page_last                       ?
_journal_suppl_publ_number               ?
_journal_suppl_publ_pages                ?

#=======================================================================

# 2. SUBMISSION DETAILS

_publ_contact_author_name                ?
_publ_contact_author_address
; ?
;
_publ_contact_author_email               ?
_publ_contact_author_fax                 ?
_publ_contact_author_phone               ?

_publ_requested_journal                  'Acta Crystallographica Section C'
_publ_requested_category                 ?

_publ_contact_letter
; ?
;

#=======================================================================

# 3. TITLE AND AUTHOR LIST

_publ_section_title
; ?
;
_publ_section_title_footnote
; ?
;
loop_
 _publ_author_name
 _publ_author_footnote
 _publ_author_address
 ?       # name
; ?      # footnote
;
; ?      # address
;

#=======================================================================

# 4. TEXT

_publ_section_synopsis
; ?
;
_publ_section_abstract
; ?
;
_publ_section_comment
; ?
;
_publ_section_introduction
; ?
;
_publ_section_experimental
; ?
;
_publ_section_exptl_prep
; ?
;
_publ_section_exptl_refinement
; ?
;
_publ_section_exptl_solution
; ?
;
_publ_section_discussion
; ?
;
_publ_section_acknowledgements
; ?
;
_publ_section_references
;
Petricek, V., Dusek, M. & Palatinus L. (2006). Jana2006.
Structure Determination Software Programs.
Institute of Physics, Praha, Czech Republic.

Palatinus L. & Chapuis G. (2007). J. Appl. Cryst. 40, 786-790.

# enable this reference if Diamond ver. 2 was used for visualization
#Brandenburg, K. (1999). DIAMOND. Version. 2.1c.
#Crystal Impact GbR, Bonn, Germany.

# enable this reference if Diamond ver. 3 was used for visualization
#Brandenburg, K. & Putz, H. (2005). DIAMOND Version 3.
#Crystal Impact GbR, Postfach 1251, D-53002 Bonn, Germany.

# enable this reference if SIR97 was used for solving of the structure
#Altomare, A., Burla, M. C., Camalli, M., Cascarano, G., Giacovazzo, C.,
#Guagliardi, A., Moliterni, A. G. G., Polidori, G., Spagna, R. (1997).
#SIR97. A Package for Crystal Structure Solution by Direct Methods
#and Refinement, Bari, Rome, Italy.

# use this reference if SIR2002 was used for solving of the structure
#Burla, M.C., Camalli, M., Carrozzini, B., Cascarano, G., Giacovazzo, C.,
#Polidori, G., Spagna, R.
#SIR2002: the program, J. Appl. Cryst, (2003). 36, 1103

# enable this reference if bond valences were calculated
#Brown, I. D. (1996). J. Appl. Cryst. 29, 479-480.

# enable this reference if Xshape wase used for crystal shape refinement
#Stoe & Cie (1998). X-SHAPE. Stoe & Cie, Darmstadt, Germany.


# enable this reference if Flack coefficient was refined
#Flack, H. D. (1983). Acta Cryst. A39, 876-881.

;
_publ_section_figure_captions
; ?
;
_publ_section_table_legends
; ?
;

#=======================================================================
data_(I)
#=======================================================================

# 5. CHEMICAL DATA

_chemical_name_systematic
; ?
;
_chemical_name_common                    ?
_chemical_formula_moiety                 ?
_chemical_formula_structural             ?
_chemical_formula_analytical             ?
_chemical_formula_iupac                  ?
_chemical_formula_sum                    'Ba1 O4 S1'
_chemical_formula_weight                 233.4
_chemical_melting_point                  ?
_chemical_compound_source                ?
_chemical_absolute_configuration         .

#=======================================================================

# 6. CRYSTAL DATA

_symmetry_cell_setting                   orthorhombic
_symmetry_space_group_name_H-M           'P n m a'
_symmetry_space_group_name_Hall          '-P -2xabc;-2yb;-2zac'
loop_
 _symmetry_equiv_pos_site_id
 _symmetry_equiv_pos_as_xyz
 1   x,y,z
 2   -x+1/2,-y,z+1/2
 3   -x,y+1/2,-z
 4   x+1/2,-y+1/2,-z+1/2
 5   -x,-y,-z
 6   x+1/2,y,-z+1/2
 7   x,-y+1/2,z
 8   -x+1/2,y+1/2,z+1/2
_cell_length_a                           8.8575
_cell_length_b                           5.4404
_cell_length_c                           7.1372
_cell_angle_alpha                        90
_cell_angle_beta                         90
_cell_angle_gamma                        90
_cell_volume                             343.9298
_cell_formula_units_Z                    4

_cell_measurement_reflns_used            ?
_cell_measurement_theta_min              ?
_cell_measurement_theta_max              ?
_cell_measurement_temperature            ?
_cell_special_details
; ?
;

_exptl_crystal_density_diffrn            4.506
_exptl_crystal_density_meas              ?
_exptl_crystal_density_method            ?
_exptl_crystal_F_000                     416

_exptl_absorpt_coefficient_mu            2.821
_exptl_crystal_description               ?
_exptl_crystal_size_max                  ?
_exptl_crystal_size_mid                  ?
_exptl_crystal_size_min                  ?
_exptl_crystal_size_rad                  ?
_exptl_crystal_colour                    ?
_exptl_absorpt_correction_type           None
_exptl_absorpt_process_details           ?
_exptl_absorpt_correction_T_min          1
_exptl_absorpt_correction_T_max          1

#=======================================================================

# 7. EXPERIMENTAL DATA

_exptl_special_details                   ?

_diffrn_ambient_temperature              293
_diffrn_radiation_type                   'X-ray'
_diffrn_radiation_source                 ?
_diffrn_radiation_wavelength             0.41443
_diffrn_radiation_monochromator          graphite
_diffrn_measurement_device               'four-cycle diffractometer'
_diffrn_measurement_device_type          'Oxford Diffraction CCD'
_diffrn_detector_area_resol_mean         ?
_diffrn_measurement_method               ?

_diffrn_reflns_number                    355
_diffrn_reflns_theta_min                 2.74
_diffrn_reflns_theta_max                 15.47
_diffrn_reflns_theta_full                11.31
_diffrn_measured_fraction_theta_max      ?
_diffrn_measured_fraction_theta_full     0.57
_diffrn_reflns_av_R_equivalents          ?
_diffrn_reflns_av_sigmaI/netI            0.0417
_diffrn_reflns_limit_h_min               -8
_diffrn_reflns_limit_h_max               6
_diffrn_reflns_limit_k_min               -5
_diffrn_reflns_limit_k_max               4
_diffrn_reflns_limit_l_min               -8
_diffrn_reflns_limit_l_max               8
_diffrn_reflns_reduction_process         ?

_diffrn_standards_number                 ?
_diffrn_standards_interval_count         ?
_diffrn_standards_interval_time          ?
_diffrn_standards_decay_%                ?
loop_
_diffrn_standard_refln_index_h
_diffrn_standard_refln_index_k
_diffrn_standard_refln_index_l
  ? ? ?

#=======================================================================

# 8. REFINEMENT DATA

_refine_special_details
; ?
;

_reflns_number_total                     355
_reflns_number_gt                        258
_reflns_threshold_expression             'I>3σ(I)'

_refine_ls_structure_factor_coef         F
_refine_ls_R_factor_gt                   0.0235
_refine_ls_wR_factor_gt                  0.0217
_refine_ls_R_factor_all                  0.0427
_refine_ls_wR_factor_ref                 0.0235
_refine_ls_goodness_of_fit_ref           1.05
_refine_ls_goodness_of_fit_gt            1.14
_refine_ls_restrained_S_gt               ?
_refine_ls_restrained_S_all              ?
_refine_ls_number_reflns                 355
_refine_ls_number_parameters             17
_refine_ls_number_restraints             0
_refine_ls_number_constraints            0
_refine_ls_weighting_scheme              sigma
_refine_ls_weighting_details             'w=1/(σ²(F)+0.0001F²)'
_refine_ls_hydrogen_treatment            ?
_refine_ls_shift/su_max                  0.0303
_refine_ls_shift/su_mean                 0.0064
_refine_diff_density_max                 ?
_refine_diff_density_min                 ?
_refine_ls_extinction_method             'none'
_refine_ls_extinction_coef               ?
_refine_ls_abs_structure_details         ?
_refine_ls_abs_structure_Flack           ?
_refine_ls_abs_structure_Rogers          ?

loop_
 _atom_type_symbol
 _atom_type_scat_dispersion_real
 _atom_type_scat_dispersion_imag
 _atom_type_scat_source
 Ba  -1.325   0.883
 'International Tables Vol C tables 4.2.6.8 and 6.1.1.1'
 S    0.045   0.041
 'International Tables Vol C tables 4.2.6.8 and 6.1.1.1'
 O    0.002   0.002
 'International Tables Vol C tables 4.2.6.8 and 6.1.1.1'

              _computing_data_collection ?
              _computing_cell_refinement ?
               _computing_data_reduction ?
           _computing_structure_solution ?
_computing_structure_refinement
 'Jana2006 (Petricek, Dusek & Palatinus, 2006)'
           _computing_molecular_graphics ?
_computing_publication_material
 'Jana2006 (Petricek, Dusek & Palatinus, 2006)'

#=======================================================================

# 9. ATOMIC COORDINATES AND DISPLACEMENT PARAMETERS

loop_
 _atom_site_label
 _atom_site_type_symbol
 _atom_site_fract_x
 _atom_site_fract_y
 _atom_site_fract_z
 _atom_site_adp_type
 _atom_site_U_iso_or_equiv
 _atom_site_symmetry_multiplicity
 _atom_site_occupancy
 _atom_site_calc_flag
 _atom_site_refinement_flags
 _atom_site_disorder_assembly
 _atom_site_disorder_group
  Ba Ba 0.18419(11) 0.25 0.15825(10) Uiso 0.0117(2) 4 1 d . . .
  S S 0.4374(4) 0.75 0.1897(3) Uiso 0.0100(7) 4 1 d . . .
  O1 O 0.5872(11) 0.75 0.1081(9) Uiso 0.017(2) 4 1 d . . .
  O2 O 0.3136(13) 0.75 0.0466(9) Uiso 0.0126(18) 4 1 d . . .
  O3 O 0.4186(8) 0.9707(8) 0.3109(6) Uiso 0.0117(14) 8 1 d . . .



#=======================================================================

# 10. MOLECULAR GEOMETRY


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
  S O1 . . 1.449(10) yes
  S O2 . . 1.499(10) yes
  S O3 . . 1.490(5) yes
  S O3 . 7_565 1.490(5) yes
  O1 O2 . . 2.463(15) yes
  O1 O3 . . 2.402(9) yes
  O1 O3 . 7_565 2.402(9) yes
  O2 O3 . . 2.422(8) yes
  O2 O3 . 7_565 2.422(8) yes
  O3 O3 . 7_565 2.402(6) yes

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
  O1 S O2 . . . 113.4(5) yes
  O1 S O3 . . . 109.6(3) yes
  O1 S O3 . . 7_565 109.6(3) yes
  O2 S O3 . . . 108.3(3) yes
  O2 S O3 . . 7_565 108.3(3) yes
  O3 S O3 . . 7_565 107.5(3) yes
  S O1 O2 . . . 34.0(3) yes
  S O1 O3 . . . 35.74(19) yes
  S O1 O3 . . 7_565 35.74(19) yes
  O2 O1 O3 . . . 59.7(3) yes
  O2 O1 O3 . . 7_565 59.7(3) yes
  O3 O1 O3 . . 7_565 60.0(3) yes
  S O2 O1 . . . 32.7(3) yes
  S O2 O3 . . . 35.73(19) yes
  S O2 O3 . . 7_565 35.73(19) yes
  O1 O2 O3 . . . 58.9(3) yes
  O1 O2 O3 . . 7_565 58.9(3) yes
  O3 O2 O3 . . 7_565 59.5(2) yes
  S O3 O1 . . . 34.6(3) yes
  S O3 O2 . . . 36.0(3) yes
  S O3 O3 . . 7_565 36.27(17) yes
  O1 O3 O2 . . . 61.4(3) yes
  O1 O3 O3 . . 7_565 60.0(2) yes
  O2 O3 O3 . . 7_565 60.27(18) yes

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
 ? ? ? ? ? ? ? ? ? ? ?


#=======================================================================

# 11. STRUCTURE-FACTOR LIST


