#------------------------------------------------------------------------------
#$Date: 2016-02-20 02:53:41 +0200 (Sat, 20 Feb 2016) $
#$Revision: 176768 $
#$URL: svn://www.crystallography.net/cod/cif/2/10/12/2101263.cif $
#------------------------------------------------------------------------------
#
# This file is available in the Crystallography Open Database (COD),
# http://www.crystallography.net/. The original data for this entry
# were provided by IUCr Journals, http://journals.iucr.org/.
#
# The file may be used within the scientific community so long as
# proper attribution is given to the journal article from which the
# data were obtained.
#
data_2101263
loop_
_publ_author_name
'Fábry, J.'
_publ_section_title
;
 Structure redetermination of SrS₂O₆.4H₂O
;
_journal_issue                   1
_journal_name_full               'Acta Crystallographica Section B'
_journal_page_first              23
_journal_page_last               30
_journal_paper_doi               10.1107/S010876819400769X
_journal_volume                  51
_journal_year                    1995
_chemical_formula_moiety         'Sr S2 O6 , 4H2 O'
_chemical_formula_sum            'H8 O10 S2 Sr'
_chemical_formula_weight         319.79
_space_group_IT_number           145
_symmetry_cell_setting           trigonal
_symmetry_space_group_name_Hall  'P 32'
_symmetry_space_group_name_H-M   'P 32'
_atom_type_scat_source           'Cromer & Mann (1968)'
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                120
_cell_formula_units_Z            12
_cell_length_a                   12.692(5)
_cell_length_b                   12.692(5)
_cell_length_c                   19.186(9)
_cell_measurement_reflns_used    22
_cell_measurement_temperature    290
_cell_measurement_theta_max      19
_cell_measurement_theta_min      10
_cell_volume                     2676.5(19)
_diffrn_measurement_device       CAD-4
_diffrn_measurement_method       ω/2θ
_diffrn_radiation_type           MoK\a~1,2~
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0393
_diffrn_reflns_limit_h_max       17
_diffrn_reflns_limit_h_min       0
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_k_min       -17
_diffrn_reflns_limit_l_max       26
_diffrn_reflns_limit_l_min       -26
_diffrn_reflns_number            16058
_diffrn_reflns_theta_max         29.95
_diffrn_standards_decay_%        5
_diffrn_standards_interval_time  '? counts/'
_diffrn_standards_number         3
_exptl_absorpt_coefficient_mu    6.342
_exptl_absorpt_correction_T_max  0.172
_exptl_absorpt_correction_T_min  0.146
_exptl_crystal_colour            'colourless, transparent'
_exptl_crystal_density_diffrn    2.380
_exptl_crystal_description       'ground to sphere'
_exptl_crystal_size_rad          0.22
_refine_diff_density_max         3.36
_refine_diff_density_min         -3.05
_refine_ls_goodness_of_fit_obs   2.08
_refine_ls_hydrogen_treatment    noref
_refine_ls_number_parameters     468
_refine_ls_number_reflns         10330
_refine_ls_R_factor_obs          0.1109
_refine_ls_shift/esd_max         .03
_refine_ls_structure_factor_coef F
_refine_ls_weighting_details     'w = 1/[σ²(Fₒ)+(0.01|Fₒ|²]'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_obs         .0589
_reflns_number_observed          5789
_reflns_number_total             10330
_reflns_observed_criterion       I>3\s(I)
_cod_data_source_file            sh1083.cif
_cod_data_source_block           sh1083a
_cod_depositor_comments
;
The following automatic conversions were performed:

'_refine_ls_weighting_scheme' value '1/[\s^2^(F~o~)+(0.01|F~o~|^2^]'
was changed to 'calc'. New tag '_refine_ls_weighting_details' was
created. The value of the new tag was set to 'w =
1/[\s^2^(F~o~)+(0.01|F~o~|^2^]'.

Automatic conversion script
Id: cif_fix_values 3143 2015-03-26 13:38:13Z robertas 
;
_cod_original_cell_volume        2676
_cod_database_code               2101263
loop_
_symmetry_equiv_pos_as_xyz
x,y,z
-y,x-y,2/3+z
y-x,-x,1/3+z
loop_
_atom_site_label
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
Sr(1) .00239(9) .00204(7) .0 .0118(3)
Sr(2) .49952(9) .49957(9) .00225(5) .0133(3)
Sr(3) .50039(9) .50287(9) .66894(5) .0113(3)
Sr(4) .49792(7) .49899(7) .33813(6) .0116(3)
S(1) .8439(2) .5334(2) .50520(10) .0160(8)
S(2) .6538(2) .4688(2) .50490(10) .0170(8)
O(11) .8656(5) .4849(5) .4422(3) .026(3)
O(12) .8637(5) .4865(5) .5689(3) .029(3)
O(13) .8995(5) .6658(5) .5048(3) .026(3)
O(21) .6364(5) .5245(5) .5663(3) .031(3)
O(22) .6338(5) .5131(5) .4401(3) .029(3)
O(23) .5939(5) .3362(5) .5088(3) .030(3)
S(3) .8098(2) .9664(2) .49880(10) .0165(8)
S(4) .6840(2) 1.0308(2) .49990(10) .0160(8)
O(31) .8795(5) 1.0140(5) .5615(3) .027(3)
O(32) .8776(5) 1.0145(6) .4353(3) .031(3)
O(33) .7341(5) .8353(5) .4982(3) .027(3)
O(41) .6102(5) .9746(6) .4388(3) .033(3)
O(42) .6206(5) .9873(5) .5656(3) .028(3)
O(43) .7584(5) 1.1638(5) .4956(3) .030(3)
S(1A) .3178(2) .8473(2) .83810(10) .0161(8)
S(2A) .1904(2) .6580(2) .83880(10) .0167(8)
O(11A) .3818(5) .8666(5) .7733(3) .029(3)
O(12A) .3898(5) .8643(5) .8997(3) .030(3)
O(13A) .2450(5) .9086(5) .8417(3) .028(3)
O(21A) .1231(5) .6399(5) .9018(3) .030(3)
O(22A) .1216(5) .6361(5) .7757(3) .029(3)
O(23A) .2645(5) .6002(5) .8394(3) .028(3)
S(3A) .8462(2) .8170(2) .83370(10) .0170(8)
S(4A) .6569(2) .6902(2) .83360(10) .0162(8)
O(31A) .8663(5) .8809(5) .8989(3) .026(2)
O(32A) .8629(5) .8901(5) .7723(3) .031(3)
O(33A) .9072(5) .7443(5) .8297(3) .031(3)
O(41A) .6379(5) .6211(5) .7706(3) .029(3)
O(42A) .6363(5) .6213(5) .8969(3) .025(3)
O(43A) .5995(5) .7640(5) .8331(3) .028(3)
O(W1) .5923(5) .7280(5) .3764(3) .025(2)
O(W2) .5901(5) .3671(5) .9619(3) .021(2)
O(W3) .0913(5) .8673(5) .9590(3) .024(3)
O(W4) .7224(5) .6332(5) .0433(3) .024(2)
O(W5) .2743(5) .3967(5) .2958(3) .025(2)
O(W6) .1026(5) .2229(5) .3805(3) .033(3)
O(W7) .3767(5) .6035(5) .7112(3) .024(2)
O(W8) .3776(6) .2730(5) .6258(3) .033(3)
O(W1A) .8669(5) .5909(5) .7123(3) .024(3)
O(W2A) .2249(5) .5917(5) .2940(3) .023(3)
O(W3A) .2282(5) .0926(5) .2946(3) .024(2)
O(W4A) .0918(5) .7245(5) .3779(3) .025(2)
O(W5A) .8802(6) .2766(5) .6244(3) .029(3)
O(W6A) .8762(5) .1016(5) .7088(3) .024(3)
O(W7A) .7737(5) .3771(6) .0460(3) .031(3)
O(W8A) .1039(5) .3768(5) .9603(3) .023(2)
loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_publ_flag
S(2) S(1) O(11) 104.8(3) yes
S(2) S(1) O(12) 104.1(3) yes
S(2) S(1) O(13) 104.3(3) yes
O(11) S(1) O(12) 115.2(5) yes
O(11) S(1) O(13) 113.6(3) yes
O(12) S(1) O(13) 113.4(4) yes
S(1) S(2) O(21) 103.3(3) yes
S(1) S(2) O(22) 103.9(3) yes
S(1) S(2) O(23) 106.3(3) yes
O(21) S(2) O(22) 114.4(5) yes
O(21) S(2) O(23) 113.8(4) yes
O(22) S(2) O(23) 113.7(4) yes
S(4) S(3) O(31) 104.6(4) yes
S(4) S(3) O(32) 104.5(4) yes
S(4) S(3) O(33) 104.4(3) yes
O(31) S(3) O(32) 114.8(3) yes
O(31) S(3) O(33) 114.0(4) yes
O(32) S(3) O(33) 113.2(4) yes
S(3) S(4) O(41) 103.2(4) yes
S(3) S(4) O(42) 104.1(4) yes
S(3) S(4) O(43) 105.5(3) yes
O(41) S(4) O(42) 114.7(3) yes
O(41) S(4) O(43) 113.7(4) yes
O(42) S(4) O(43) 114.0(4) yes
S(2A) S(1A) O(11A) 104.2(3) yes
S(2A) S(1A) O(12A) 103.3(3) yes
S(2A) S(1A) O(13A) 105.8(2) yes
O(11A) S(1A) O(12A) 114.9(4) yes
O(11A) S(1A) O(13A) 113.6(3) yes
O(12A) S(1A) O(13A) 113.5(4) yes
S(1A) S(2A) O(21A) 104.1(3) yes
S(1A) S(2A) O(22A) 105.0(3) yes
S(1A) S(2A) O(23A) 104.6(2) yes
O(21A) S(2A) O(22A) 115.1(4) yes
O(21A) S(2A) O(23A) 113.5(4) yes
O(22A) S(2A) O(23A) 113.1(4) yes
S(4A) S(3A) O(31A) 104.0(3) yes
S(4A) S(3A) O(32A) 103.5(3) yes
S(4A) S(3A) O(33A) 106.0(2) yes
O(31A) S(3A) O(32A) 114.6(4) yes
O(31A) S(3A) O(33A) 113.3(4) yes
O(32A) S(3A) O(33A) 113.9(4) yes
S(3A) S(4A) O(41A) 104.1(3) yes
S(3A) S(4A) O(42A) 104.7(3) yes
S(3A) S(4A) O(43A) 104.8(3) yes
O(41A) S(4A) O(42A) 114.4(4) yes
O(41A) S(4A) O(43A) 113.7(4) yes
O(42A) S(4A) O(43A) 113.7(4) yes
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_site_symmetry_2
_geom_bond_distance
_geom_bond_publ_flag
S(1) S(2) . 2.125(3) yes
S(1) O(11) . 1.445(7) yes
S(1) O(12) . 1.435(7) yes
S(1) O(13) . 1.462(6) yes
S(2) O(21) . 1.446(7) yes
S(2) O(22) . 1.440(7) yes
S(2) O(23) . 1.462(6) yes
S(1A) S(2A) . 2.122(3) yes
S(1A) O(11A) . 1.438(6) yes
S(1A) O(12A) . 1.443(7) yes
S(1A) O(13A) . 1.477(8) yes
S(2A) O(21A) . 1.429(7) yes
S(2A) O(22A) . 1.436(6) yes
S(2A) O(23A) . 1.454(9) yes
Sr(1) O(31) 3_564 2.574(6) yes
Sr(1) O(32) 2_654 2.569(8) yes
Sr(1) O(31A) 1_444 2.540(5) yes
Sr(1) O(32A) 3_564 2.570(7) yes
Sr(1) O(W3) 1_544 2.597(7) yes
Sr(1) O(W6) 2_554 2.639(5) yes
Sr(1) O(W3A) 2_554 2.631(9) yes
Sr(1) O(W6A) 3_664 2.585(7) yes
Sr(3) O(21) . 2.542(7) yes
Sr(3) O(21A) 2_664 2.551(7) yes
Sr(3) O(41) 3_565 2.545(6) yes
Sr(3) O(41A) . 2.546(5) yes
Sr(3) O(W7) . 2.600(8) yes
Sr(3) O(W7A) 2_655 2.653(10) yes
Sr(3) O(W8A) 2_664 2.596(7) yes
Sr(3) O(W8) . 2.660(6) yes
S(3) S(4) . 2.126(4) yes
S(3) O(31) . 1.436(6) yes
S(3) O(32) . 1.440(6) yes
S(3) O(33) . 1.446(6) yes
S(4) O(41) . 1.446(6) yes
S(4) O(42) . 1.448(6) yes
S(4) O(43) . 1.468(5) yes
S(3A) S(4A) . 2.120(3) yes
S(3A) O(31A) . 1.443(6) yes
S(3A) O(32A) . 1.447(7) yes
S(3A) O(33A) . 1.474(9) yes
S(4A) O(41A) . 1.442(7) yes
S(4A) O(42A) . 1.442(6) yes
S(4A) O(43A) . 1.446(8) yes
Sr(2) O(11) 2_654 2.607(8) yes
Sr(2) O(11A) 3_564 2.567(7) yes
Sr(2) O(42) 3_564 2.555(6) yes
Sr(2) O(42A) 1_554 2.608(5) yes
Sr(2) O(W2) 1_554 2.586(7) yes
Sr(2) O(W4) . 2.589(5) yes
Sr(2) O(W2A) 2_664 2.611(9) yes
Sr(2) O(W4A) 2_664 2.606(5) yes
Sr(4) O(12) 2_654 2.570(8) yes
Sr(4) O(12A) 3_564 2.562(7) yes
Sr(4) O(22) . 2.553(6) yes
Sr(4) O(22A) 2_664 2.576(7) yes
Sr(4) O(W1) . 2.635(6) yes
Sr(4) O(W1A) 2_654 2.590(8) yes
Sr(4) O(W5A) 2_654 2.640(6) yes
Sr(4) O(W5) . 2.592(6) yes
