#------------------------------------------------------------------------------
#$Date: 2009-11-21 12:50:34 +0200 (Sat, 21 Nov 2009) $
#$Revision: 900 $
#$URL: svn://cod.ibt.lt/cod/cif/1/1100068.cif $
#------------------------------------------------------------------------------
#
# This file is available in the Crystallography Open Database (COD),
# http://www.crystallography.net/
#
# All data on this site have been placed in the public domain by the
# contributors.
#
data_1100068
_publ_contact_author_name            'Claire Wilson'
_publ_contact_author_address
;
School of Chemistry
University of Nottingham
Nottingham
NG7 2RD
;
_publ_contact_author_email                claire.wilson@nott.ac.uk
_publ_contact_author_fax             '+44-115-951-3563'
_publ_contact_author_phone           '+44-115-951-3047'
_publ_requested_journal          'Acta Crystallographica Section E'
_publ_requested_category             ei
_publ_contact_letter
;
We would like this submission to be considered for publication in Acta
Crystallographic section E. We are submitting a second closely related
structure at the same time, that of Ba4OI6, and would be grateful if the
two could be handled together and if accepted published together. We also
ask that, if accepted, the two papers can be cross referenced as indicated
in the text.
;

_publ_section_title
; Strontium Oxide Iodide
;
loop_
	_publ_author_name
	_publ_author_address
'(The late) Marten G. Barker'
;
School of Chemistry
University of Nottingham
Nottingham
NG7 2RD
;
'Francesconi, M. Grazia '
;
School of Chemistry
University of Nottingham
Nottingham
NG7 2RD
;
' Shutt, Thomas H. '
;
School of Chemistry
University of Nottingham
Nottingham
NG7 2RD
;
'Claire Wilson'
;
School of Chemistry
University of Nottingham
Nottingham
NG7 2RD
;

_publ_section_abstract
;
Strontium oxide iodide, Sr~4~OI~6~, has been prepared by a solid
 state reaction
and shown to be isotructural with A~4~OCl~6~ where A is Ba or Sr and with
Ba~4~OI~6~.
;

_publ_figure_captions
;
[001] projection of the Sr~4~OI~6~ structure showing the I^-^ anions (blue)
and the O-Sr tetrahedra
;

_publ_section_comment
;
Alkaline earth oxide chlorides and oxide bromides, of general formula
A~4~OX~6~ (A = alkaline earth; X=Cl^-^, Br^-^) are known for their
luminescence
properties, when the alkaline earth site is doped with small amounts of
Eu^2+^ or Pb^2+^ (Schipper et al, 1992). This family has now been extended to
the strontium oxide iodide compounds Sr~4~OI~6~. Sr~4~OI~6~ was prepared
by a solid state reaction and is isostructural with Sr~4~OCl~6~
(Hagemann et al, 1996)and Ba~4~OCl~6~ (von Bergenhoff & Goost, 1970)
 and Ba~4~OI~6~ (Barker et al, 2001). The oxygen is
four-coordinated by Sr cations, the iodine is four- and five-coordinated
by Sr cations and the Sr is eight-coordinated by one oxygen and seven
iodine anions at one site and seven coordinated by one oxygen and six
iodine anions at the other.
;


_publ_section_references
;
Altomare, A., Burla, M.C., Camalli, M., Cascarano, G, Giacovazzo, C.,
Guagliardi, A., Moliterni, A.G.G., Polidori, G. & Spagna, R. (1999).
SIR99,J. Appl. Cryst. 32, 115-119.

Barker, M. G. , Francesconi, M. G., & Wilson, C. (2001)
submitted to Acta Cryst. section E.

Bergenhoff, Von G. & Goost, L., (1970). Acta Cryst. B26, 19.

Bruker (1996). SADABS. Program for applying absorption correections
to area detector data. Bruker AXS, Inc., Madison, Wisconsin, USA.


Bruker (1998). SMART Area-Detector Software Package. Version 5.054.
Bruker AXS, Inc., Madison, Wisconsin, USA.

Bruker (1999). SAINT frame integration software. Version 6.01.
Bruker AXS, Inc., Madison, Wisconsin, USA.

Dowty, E. (1998). ATOMS. Version 4.1. Shape Software, 521 Hidden
Valley Road, Kingsport, TN 37663, USA.

Farrugia, L.J. (1999). J. Appl. Cryst. 32, 837-838.

Hagemann, H., Kubel, F. & Bill, H. (1996). Eur. J. Solid State Inorg.
Chem. 33, 1101-1109.

Schipper, W. J., Vroon Z. A. E. P., Blasse G. & Schleid, T. (1992). Chem.
Mater. 4, 688-692.

Sheldrick, G.M.(1997). SHELXL97, Univ. of G\"ottingen, Germany.

Spek, A.L. (2001). PLATON, program for the automated analysis of
molecular geometry. Univ of Utrecht, The Netherlands.
;


_audit_creation_method            SHELXL-97
_chemical_name_systematic
;
 ?
;
_chemical_name_common             'strontium oxide iodide'
_chemical_melting_point           ?
_chemical_formula_moiety          '6(I), O, 4(Sr)'
_chemical_formula_sum
 'I6 O Sr4'
_chemical_formula_weight          1127.88

loop_
 _atom_type_symbol
 _atom_type_description
 _atom_type_scat_dispersion_real
 _atom_type_scat_dispersion_imag
 _atom_type_scat_source
 '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'
 'I'  'I'  -0.4742   1.8119
 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_symmetry_cell_setting            hexagonal
_symmetry_space_group_name_H-M    P63mc

loop_
 _symmetry_equiv_pos_as_xyz
 'x, y, z'
 '-x, -y, z+1/2'
 '-y, x-y, z'
 '-x+y, -x, z'
 'x-y, x, z+1/2'
 'y, -x+y, z+1/2'
 '-x+y, y, z'
 'x, x-y, z'
 '-y, -x, z'
 'y, x, z+1/2'
 '-x, -x+y, z+1/2'
 'x-y, -y, z+1/2'

_cell_length_a                    10.747(1)
_cell_length_b                    10.747(1)
_cell_length_c                    7.8678(9)
_cell_angle_alpha                 90.000(0)
_cell_angle_beta                  90.000(0)
_cell_angle_gamma                 120.000(0)
_cell_volume                      787.0(3)
_cell_formula_units_Z             2
_cell_measurement_temperature     150(2)
_cell_measurement_reflns_used     841
_cell_measurement_theta_min       5.9
_cell_measurement_theta_max       27.58

_exptl_crystal_description        block
_exptl_crystal_colour             colourless
_exptl_crystal_size_max           0.05
_exptl_crystal_size_mid           0.04
_exptl_crystal_size_min           0.04
_exptl_crystal_density_meas       ?
_exptl_crystal_density_diffrn     4.760
_exptl_crystal_density_method     'not measured'
_exptl_crystal_F_000              956
_exptl_absorpt_coefficient_mu     25.213
_exptl_absorpt_correction_type    multi-scan
_exptl_absorpt_correction_T_min   0.272
_exptl_absorpt_correction_T_max   0.365    #scaled
_exptl_absorpt_process_details    'SADABS, Bruker (1999)'

_exptl_special_details
;
SrO and SrI2 powders were mixed in stoichiometric proportions and placed in a
nickel crucible. The mixture was then heated at 1000C for 24 hours in a
silica tube, under flowing nitrogen. The product was cooled to room
temperature at 1C/hour.
;


_diffrn_ambient_temperature       150(2)
_diffrn_radiation_wavelength      0.71069
_diffrn_radiation_type            MoK\a
_diffrn_radiation_source          'fine-focus sealed tube'
_diffrn_radiation_monochromator   graphite
_diffrn_measurement_device_type   'Bruker SMART1000 CCD area detector'
_diffrn_measurement_method        'omega'
_diffrn_detector_area_resol_mean  ?
_diffrn_standards_number          ?
_diffrn_standards_interval_count  ?
_diffrn_standards_interval_time   ?
_diffrn_standards_decay_%         none
_diffrn_reflns_number             3527
_diffrn_reflns_av_R_equivalents   0.054
_diffrn_reflns_av_sigmaI/netI     0.000
_diffrn_reflns_limit_h_min        -13
_diffrn_reflns_limit_h_max        6
_diffrn_reflns_limit_k_min        -10
_diffrn_reflns_limit_k_max        4
_diffrn_reflns_limit_l_min        -9
_diffrn_reflns_limit_l_max        10
_diffrn_reflns_theta_min          5.9
_diffrn_reflns_theta_max          27.58
_reflns_number_total              776
_reflns_number_gt                 586
_reflns_threshold_expression      >2sigma(I)

_computing_data_collection      'Bruker SMART version 5.054 (Bruker, 1998)'
_computing_cell_refinement      'Bruker SAINT version 6.02a (Bruker, 2000)'
_computing_data_reduction       'Bruker SAINT; Bruker SHELXTL (Bruker, 1997)'
_computing_structure_solution   'SIR97, (Altomare et al, 1999)'
_computing_structure_refinement
'SHELXL-97 (Sheldrick, 1997); WINGX (Farrugia, 1999)'
_computing_molecular_graphics   'ATOMS (Dowty, 1998)'
_computing_publication_material 'SHELXL-97; PLATON (Spek, 2000)'

_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^)+(0.0206P)^2^] where P=(Fo^2^+2Fc^2^)/3'
_atom_sites_solution_primary      direct
_atom_sites_solution_secondary    difmap
_refine_ls_extinction_method      none
_refine_ls_extinction_coef        ?
_refine_ls_abs_structure_details
 'Flack H D (1983), Acta Cryst. A39, 876-881'
_refine_ls_abs_structure_Flack    0.064(18)
_refine_ls_number_reflns          721
_refine_ls_number_parameters      25
_refine_ls_number_restraints      1
_refine_ls_R_factor_all           0.0429
_refine_ls_R_factor_gt            0.0297
_refine_ls_wR_factor_ref          0.0548
_refine_ls_wR_factor_gt           0.0522
_refine_ls_goodness_of_fit_ref    0.937
_refine_ls_restrained_S_all       0.936
_refine_ls_shift/su_max           0.000
_refine_ls_shift/su_mean          0.000

loop_
 _atom_site_label
 _atom_site_type_symbol
 _atom_site_fract_x
 _atom_site_fract_y
 _atom_site_fract_z
 _atom_site_U_iso_or_equiv
 _atom_site_adp_type
 _atom_site_occupancy
 _atom_site_symmetry_multiplicity
 _atom_site_calc_flag
 _atom_site_refinement_flags
 _atom_site_disorder_assembly
 _atom_site_disorder_group
I1 I 0.25533(9) 0.12766(5) 0.36865(10) 0.0175(2) Uani 1 2 d S . .
I2 I 0.46542(5) 0.53458(5) 0.17690(10) 0.0174(2) Uani 1 2 d S . .
Sr1 Sr 0.21157(7) 0.42313(14) 0.48599(16) 0.0172(3) Uani 1 2 d S . .
Sr2 Sr 0.3333 0.6667 0.8847(3) 0.0290(6) Uani 1 6 d S . .
O1 O 0.3333 0.6667 0.584(3) 0.031(5) Uani 1 6 d S . .

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
I1 0.0195(5) 0.0166(3) 0.0174(5) 0.0004(2) 0.0008(5) 0.0098(2)
I2 0.0187(3) 0.0187(3) 0.0129(4) -0.0015(2) 0.0015(2) 0.0078(4)
Sr1 0.0181(5) 0.0200(7) 0.0142(7) -0.0008(6) -0.0004(3) 0.0100(4)
Sr2 0.0391(10) 0.0391(10) 0.0088(12) 0.000 0.000 0.0196(5)
O1 0.027(7) 0.027(7) 0.038(12) 0.000 0.000 0.014(4)

_geom_special_details
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;

loop_
 _geom_bond_atom_site_label_1
 _geom_bond_atom_site_label_2
 _geom_bond_distance
 _geom_bond_site_symmetry_2
 _geom_bond_publ_flag
I1 Sr1 3.392(2) 6_554 ?
I1 Sr1 3.5567(19) . ?
I1 Sr1 3.5567(19) 4 ?
I1 Sr2 3.830(2) 2_664 ?
I2 Sr2 3.366(2) 1_554 ?
I2 Sr1 3.3947(18) 3_665 ?
I2 Sr1 3.3947(18) . ?
I2 Sr1 3.5967(17) 6_554 ?
I2 Sr1 3.5967(17) 2_664 ?
Sr1 O1 2.393(6) . ?
Sr1 I1 3.392(2) 5 ?
Sr1 I2 3.3947(18) 4_565 ?
Sr1 I1 3.5567(19) 3 ?
Sr1 I2 3.5967(17) 2_665 ?
Sr1 I2 3.5967(17) 5 ?
Sr1 Sr2 3.870(3) . ?
Sr1 Sr1 3.926(3) 3_665 ?
Sr1 Sr1 3.926(3) 4_565 ?
Sr2 O1 2.37(2) . ?
Sr2 I2 3.366(2) 3_666 ?
Sr2 I2 3.366(2) 4_566 ?
Sr2 I2 3.366(2) 1_556 ?
Sr2 I1 3.830(2) 6_565 ?
Sr2 I1 3.830(2) 5 ?
Sr2 I1 3.830(2) 2_665 ?
Sr2 Sr1 3.870(3) 4_565 ?
Sr2 Sr1 3.870(3) 3_665 ?
O1 Sr1 2.393(6) 4_565 ?
O1 Sr1 2.393(6) 3_665 ?

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_3
 _geom_angle_publ_flag
Sr1 I1 Sr1 106.45(2) 6_554 . ?
Sr1 I1 Sr1 106.45(2) 6_554 4 ?
Sr1 I1 Sr1 147.04(5) . 4 ?
Sr1 I1 Sr2 64.47(5) 6_554 2_664 ?
Sr1 I1 Sr2 96.08(2) . 2_664 ?
Sr1 I1 Sr2 96.08(2) 4 2_664 ?
Sr2 I2 Sr1 101.78(5) 1_554 3_665 ?
Sr2 I2 Sr1 101.78(5) 1_554 . ?
Sr1 I2 Sr1 70.65(6) 3_665 . ?
Sr2 I2 Sr1 104.20(5) 1_554 6_554 ?
Sr1 I2 Sr1 153.95(4) 3_665 6_554 ?
Sr1 I2 Sr1 105.50(4) . 6_554 ?
Sr2 I2 Sr1 104.20(5) 1_554 2_664 ?
Sr1 I2 Sr1 105.50(4) 3_665 2_664 ?
Sr1 I2 Sr1 153.95(4) . 2_664 ?
Sr1 I2 Sr1 66.15(4) 6_554 2_664 ?
O1 Sr1 I1 98.7(5) . 5 ?
O1 Sr1 I2 86.6(4) . 4_565 ?
I1 Sr1 I2 140.95(3) 5 4_565 ?
O1 Sr1 I2 86.6(4) . . ?
I1 Sr1 I2 140.95(3) 5 . ?
I2 Sr1 I2 77.69(5) 4_565 . ?
O1 Sr1 I1 144.645(17) . 3 ?
I1 Sr1 I1 82.78(4) 5 3 ?
I2 Sr1 I1 71.78(3) 4_565 3 ?
I2 Sr1 I1 114.41(5) . 3 ?
O1 Sr1 I1 144.645(18) . . ?
I1 Sr1 I1 82.78(4) 5 . ?
I2 Sr1 I1 114.41(5) 4_565 . ?
I2 Sr1 I1 71.78(3) . . ?
I1 Sr1 I1 70.71(3) 3 . ?
O1 Sr1 I2 76.25(17) . 2_665 ?
I1 Sr1 I2 71.32(3) 5 2_665 ?
I2 Sr1 I2 146.26(4) 4_565 2_665 ?
I2 Sr1 I2 72.54(4) . 2_665 ?
I1 Sr1 I2 135.64(4) 3 2_665 ?
I1 Sr1 I2 70.80(3) . 2_665 ?
O1 Sr1 I2 76.25(17) . 5 ?
I1 Sr1 I2 71.32(3) 5 5 ?
I2 Sr1 I2 72.54(4) 4_565 5 ?
I2 Sr1 I2 146.26(4) . 5 ?
I1 Sr1 I2 70.80(3) 3 5 ?
I1 Sr1 I2 135.64(4) . 5 ?
I2 Sr1 I2 128.84(6) 2_665 5 ?
O1 Sr1 Sr2 35.4(5) . . ?
I1 Sr1 Sr2 63.27(5) 5 . ?
I2 Sr1 Sr2 113.68(5) 4_565 . ?
I2 Sr1 Sr2 113.68(5) . . ?
I1 Sr1 Sr2 131.55(3) 3 . ?
I1 Sr1 Sr2 131.55(3) . . ?
I2 Sr1 Sr2 66.26(3) 2_665 . ?
I2 Sr1 Sr2 66.26(3) 5 . ?
O1 Sr1 Sr1 34.9(2) . 3_665 ?
I1 Sr1 Sr1 113.50(3) 5 3_665 ?
I2 Sr1 Sr1 92.81(2) 4_565 3_665 ?
I2 Sr1 Sr1 54.67(3) . 3_665 ?
I1 Sr1 Sr1 163.52(2) 3 3_665 ?
I1 Sr1 Sr1 112.351(18) . 3_665 ?
I2 Sr1 Sr1 56.92(2) 2_665 3_665 ?
I2 Sr1 Sr1 110.87(2) 5 3_665 ?
Sr2 Sr1 Sr1 59.52(3) . 3_665 ?
O1 Sr1 Sr1 34.9(2) . 4_565 ?
I1 Sr1 Sr1 113.50(3) 5 4_565 ?
I2 Sr1 Sr1 54.67(3) 4_565 4_565 ?
I2 Sr1 Sr1 92.81(2) . 4_565 ?
I1 Sr1 Sr1 112.351(18) 3 4_565 ?
I1 Sr1 Sr1 163.52(2) . 4_565 ?
I2 Sr1 Sr1 110.87(2) 2_665 4_565 ?
I2 Sr1 Sr1 56.92(2) 5 4_565 ?
Sr2 Sr1 Sr1 59.52(3) . 4_565 ?
Sr1 Sr1 Sr1 60.0 3_665 4_565 ?
O1 Sr2 I2 133.08(4) . 3_666 ?
O1 Sr2 I2 133.08(4) . 4_566 ?
I2 Sr2 I2 78.48(6) 3_666 4_566 ?
O1 Sr2 I2 133.08(4) . 1_556 ?
I2 Sr2 I2 78.48(6) 3_666 1_556 ?
I2 Sr2 I2 78.48(6) 4_566 1_556 ?
O1 Sr2 I1 88.11(4) . 6_565 ?
I2 Sr2 I1 69.97(2) 3_666 6_565 ?
I2 Sr2 I1 69.97(2) 4_566 6_565 ?
I2 Sr2 I1 138.80(8) 1_556 6_565 ?
O1 Sr2 I1 88.11(4) . 5 ?
I2 Sr2 I1 138.80(8) 3_666 5 ?
I2 Sr2 I1 69.97(2) 4_566 5 ?
I2 Sr2 I1 69.97(2) 1_556 5 ?
I1 Sr2 I1 119.893(5) 6_565 5 ?
O1 Sr2 I1 88.11(4) . 2_665 ?
I2 Sr2 I1 69.97(2) 3_666 2_665 ?
I2 Sr2 I1 138.80(8) 4_566 2_665 ?
I2 Sr2 I1 69.97(2) 1_556 2_665 ?
I1 Sr2 I1 119.893(5) 6_565 2_665 ?
I1 Sr2 I1 119.893(5) 5 2_665 ?
O1 Sr2 Sr1 35.85(4) . 4_565 ?
I2 Sr2 Sr1 109.86(4) 3_666 4_565 ?
I2 Sr2 Sr1 109.86(4) 4_566 4_565 ?
I2 Sr2 Sr1 168.93(6) 1_556 4_565 ?
I1 Sr2 Sr1 52.26(3) 6_565 4_565 ?
I1 Sr2 Sr1 105.43(5) 5 4_565 ?
I1 Sr2 Sr1 105.43(5) 2_665 4_565 ?
O1 Sr2 Sr1 35.85(4) . . ?
I2 Sr2 Sr1 168.93(6) 3_666 . ?
I2 Sr2 Sr1 109.86(4) 4_566 . ?
I2 Sr2 Sr1 109.86(4) 1_556 . ?
I1 Sr2 Sr1 105.43(5) 6_565 . ?
I1 Sr2 Sr1 52.26(3) 5 . ?
I1 Sr2 Sr1 105.43(5) 2_665 . ?
Sr1 Sr2 Sr1 60.96(6) 4_565 . ?
O1 Sr2 Sr1 35.85(4) . 3_665 ?
I2 Sr2 Sr1 109.86(4) 3_666 3_665 ?
I2 Sr2 Sr1 168.93(6) 4_566 3_665 ?
I2 Sr2 Sr1 109.86(4) 1_556 3_665 ?
I1 Sr2 Sr1 105.43(5) 6_565 3_665 ?
I1 Sr2 Sr1 105.43(5) 5 3_665 ?
I1 Sr2 Sr1 52.26(3) 2_665 3_665 ?
Sr1 Sr2 Sr1 60.96(6) 4_565 3_665 ?
Sr1 Sr2 Sr1 60.96(6) . 3_665 ?
Sr2 O1 Sr1 108.7(5) . 4_565 ?
Sr2 O1 Sr1 108.7(5) . . ?
Sr1 O1 Sr1 110.2(4) 4_565 . ?
Sr2 O1 Sr1 108.7(5) . 3_665 ?
Sr1 O1 Sr1 110.2(4) 4_565 3_665 ?
Sr1 O1 Sr1 110.2(4) . 3_665 ?

_diffrn_measured_fraction_theta_max    0.944
_diffrn_reflns_theta_full              28.97
_diffrn_measured_fraction_theta_full   0.944
_refine_diff_density_max    1.271
_refine_diff_density_min   -0.986
_refine_diff_density_rms    0.210


