#------------------------------------------------------------------------------
#$Date: 2016-02-18 13:25:00 +0100 (jue 18 de feb de 2016) $
#$Revision: 176728 $
#$URL: svn://www.crystallography.net/cod/cif/8/10/29/8102962.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_8102962
loop_
_publ_author_name
'Ehrhardt, C.'
'Gjikaj, M.'
_publ_section_title
;
Crystal structure of strontium hexathiodiphosphate(IV) decahydrate, 
Sr₂[P₂S₆] · 10H₂O
;
_journal_issue                   4
_journal_name_full
'Zeitschrift für Kristallographie - New Crystal Structures'
_journal_page_first              437
_journal_page_last               438
_journal_volume                  221
_journal_year                    2006
_chemical_formula_moiety         'Sr2 [P2 S6] (H 2 O)10'
_chemical_formula_sum            'H20 O10 P2 S6 Sr2'
_chemical_formula_weight         609.70
_chemical_name_systematic
; 
strontium hexathiodiphosphate(IV) decahydrate
;
_space_group_IT_number           2
_symmetry_cell_setting           triclinic
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                92.292(10)
_cell_angle_beta                 101.471(10)
_cell_angle_gamma                92.586(11)
_cell_formula_units_Z            2
_cell_length_a                   8.3533(12)
_cell_length_b                   9.1297(11)
_cell_length_c                   12.7878(16)
_cell_measurement_reflns_used    16983
_cell_measurement_temperature    223(2)
_cell_measurement_theta_max      30.53
_cell_measurement_theta_min      0.996
_cell_volume                     953.6(2)
_computing_cell_refinement       'IPDS package Stoe, Darmstadt, 1997'
_computing_data_collection       'IPDS package Stoe, Darmstadt, 1997'
_computing_data_reduction        'IPDS package Stoe, Darmstadt, 1997'
_computing_molecular_graphics    'DIAMOND (Brandenburger, 2004)[9]'
_computing_publication_material  'SHELXL-97 (Sheldrick, 1997) [8]'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997) [8]'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990) [7]'
_diffrn_ambient_temperature      223(2)
_diffrn_measured_fraction_theta_full 0.966
_diffrn_measured_fraction_theta_max 0.966
_diffrn_measurement_device_type  'Stoe IPDS II'
_diffrn_measurement_method
;
rotation method at φ = 0°, 180\", Δω = 2°
150 frames, dedector distance 75 mm
;
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0416
_diffrn_reflns_av_sigmaI/netI    0.0329
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_k_min       -11
_diffrn_reflns_limit_l_max       18
_diffrn_reflns_limit_l_min       -18
_diffrn_reflns_number            16983
_diffrn_reflns_theta_full        30.53
_diffrn_reflns_theta_max         30.53
_diffrn_reflns_theta_min         2.24
_exptl_absorpt_coefficient_mu    6.449
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    2.123
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       cube-shaped
_exptl_crystal_F_000             604
_exptl_crystal_size_max          0.30
_exptl_crystal_size_mid          0.30
_exptl_crystal_size_min          0.28
_refine_diff_density_max         0.713
_refine_diff_density_min         -0.971
_refine_diff_density_rms         0.129
_refine_ls_extinction_coef       0.0001(15)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc²λ³/sin(2θ)]^-1/4^
_refine_ls_extinction_method     SHELXL
_refine_ls_goodness_of_fit_ref   1.112
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     261
_refine_ls_number_reflns         5622
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.112
_refine_ls_R_factor_all          0.0445
_refine_ls_R_factor_gt           0.0337
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.0282P)²+0.8384P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0673
_refine_ls_wR_factor_ref         0.0704
_reflns_number_gt                4761
_reflns_number_total             5622
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            409904.cff
_cod_data_source_block           Sr2_P2S6_(H2O)10
_cod_original_sg_symbol_H-M      P-1
_cod_database_code               8102962
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, -y, -z'
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_Wyckoff_symbol
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
Sr1 Sr -0.00305(3) 0.49524(3) 0.67612(2) 0.01783(6) Uani 1 2 i d . . .
Sr2 Sr -0.48463(3) 1.00636(3) 0.18019(2) 0.01856(6) Uani 1 2 i d . . .
S1 S 0.23025(8) 0.45713(9) 0.89653(5) 0.01990(13) Uani 1 2 i d . . .
S2 S -0.23276(8) 0.52526(8) 0.83900(5) 0.01836(13) Uani 1 2 i d . . .
S3 S 0.00179(8) 0.78399(8) 1.00534(5) 0.01928(13) Uani 1 2 i d . . .
S4 S -0.45025(9) 1.21804(8) 0.38688(5) 0.01903(13) Uani 1 2 i d . . .
S5 S -0.20763(8) 0.91778(9) 0.53918(5) 0.02098(14) Uani 1 2 i d . . .
S6 S -0.54469(8) 0.79453(8) 0.35350(5) 0.01740(12) Uani 1 2 i d . . .
P1 P -0.10293(8) 0.57621(8) 0.98816(5) 0.01401(12) Uani 1 2 i d . . .
P2 P -0.45419(8) 0.88746(8) 0.50185(5) 0.01481(12) Uani 1 2 i d . . .
O1 O 0.2670(3) 0.4383(3) 0.6372(2) 0.0307(5) Uani 1 2 i d . . .
O2 O 0.0769(4) 0.7493(3) 0.75734(19) 0.0322(5) Uani 1 2 i d . . .
O3 O -0.3044(3) 0.5170(3) 0.57715(17) 0.0223(4) Uani 1 2 i d . . .
O4 O -0.0494(3) 0.2244(3) 0.72713(19) 0.0244(4) Uani 1 2 i d . . .
O5 O -0.0587(3) 0.3335(3) 0.48683(17) 0.0233(4) Uani 1 2 i d . . .
O6 O 0.4769(3) 0.7336(3) 0.8725(2) 0.0290(5) Uani 1 2 i d . . .
O7 O -0.5510(4) 0.7510(3) 0.0978(2) 0.0320(5) Uani 1 2 i d . . .
O8 O -0.7734(3) 1.0591(3) 0.19877(19) 0.0256(5) Uani 1 2 i d . . .
O9 O -0.1911(3) 0.9744(3) 0.29091(19) 0.0254(4) Uani 1 2 i d . . .
O10 O -0.3097(3) 0.9950(3) 0.02739(18) 0.0243(4) Uani 1 2 i d . . .
H11 H 0.330(8) 0.373(7) 0.653(5) 0.068(18) Uiso 1 2 i d . . .
H12 H 0.290(6) 0.461(6) 0.577(4) 0.043(13) Uiso 1 2 i d . . .
H21 H 0.105(6) 0.830(6) 0.733(4) 0.041(12) Uiso 1 2 i d . . .
H22 H 0.064(7) 0.763(6) 0.824(5) 0.059(16) Uiso 1 2 i d . . .
H31 H 0.361(6) 0.407(6) 0.404(4) 0.046(13) Uiso 1 2 i d . . .
H32 H 0.371(6) 0.568(6) 0.416(4) 0.048(14) Uiso 1 2 i d . . .
H41 H -0.141(8) 0.188(7) 0.698(6) 0.08(2) Uiso 1 2 i d . . .
H42 H -0.048(7) 0.220(6) 0.794(5) 0.056(15) Uiso 1 2 i d . . .
H51 H -0.007(8) 0.734(7) 0.505(5) 0.066(18) Uiso 1 2 i d . . .
H52 H 0.147(7) 0.717(6) 0.533(4) 0.053(15) Uiso 1 2 i d . . .
H61 H 0.405(8) 0.685(8) 0.886(6) 0.08(2) Uiso 1 2 i d . . .
H62 H 0.547(7) 0.673(7) 0.861(5) 0.063(17) Uiso 1 2 i d . . .
H71 H -0.507(9) 1.286(8) -0.068(6) 0.10(3) Uiso 1 2 i d . . .
H72 H -0.620(7) 0.691(6) 0.106(4) 0.046(14) Uiso 1 2 i d . . .
H81 H -0.828(6) 1.110(5) 0.158(4) 0.037(12) Uiso 1 2 i d . . .
H82 H -0.784(7) 1.080(7) 0.259(5) 0.067(18) Uiso 1 2 i d . . .
H91 H 0.123(7) 0.080(7) 0.722(5) 0.061(17) Uiso 1 2 i d . . .
H92 H 0.200(6) 0.032(6) 0.645(5) 0.051(14) Uiso 1 2 i d . . .
H101 H -0.742(6) 0.930(6) -0.019(4) 0.043(13) Uiso 1 2 i d . . .
H102 H -0.769(7) 1.071(6) -0.027(4) 0.055(15) Uiso 1 2 i d . . .
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
Sr Sr -1.5307 3.2498 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
S S 0.1246 0.1234 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
P P 0.1023 0.0942 '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'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
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
O1 Sr1 O2 97.11(10) . . ?
O1 Sr1 O3 139.92(8) . . ?
O2 Sr1 O3 103.10(9) . . ?
O1 Sr1 O4 90.33(8) . . ?
O2 Sr1 O4 141.96(8) . . ?
O3 Sr1 O4 94.38(8) . . ?
O1 Sr1 O5 72.60(8) . . ?
O2 Sr1 O5 142.71(7) . . ?
O3 Sr1 O5 70.33(7) . . ?
O4 Sr1 O5 75.01(7) . . ?
O1 Sr1 O5 71.16(8) . 2_566 ?
O2 Sr1 O5 73.24(8) . 2_566 ?
O3 Sr1 O5 82.00(7) . 2_566 ?
O4 Sr1 O5 143.45(7) . 2_566 ?
O5 Sr1 O5 69.51(8) . 2_566 ?
O1 Sr1 S2 149.68(6) . . ?
O2 Sr1 S2 77.98(6) . . ?
O3 Sr1 S2 69.37(5) . . ?
O4 Sr1 S2 77.05(6) . . ?
O5 Sr1 S2 128.21(5) . . ?
O5 Sr1 S2 133.10(6) 2_566 . ?
O1 Sr1 S1 73.27(6) . . ?
O2 Sr1 S1 73.72(6) . . ?
O3 Sr1 S1 145.69(5) . . ?
O4 Sr1 S1 72.90(6) . . ?
O5 Sr1 S1 132.31(6) . . ?
O5 Sr1 S1 127.05(5) 2_566 . ?
S2 Sr1 S1 76.67(2) . . ?
O1 Sr1 Sr1 67.75(6) . 2_566 ?
O2 Sr1 Sr1 107.71(6) . 2_566 ?
O3 Sr1 Sr1 73.22(5) . 2_566 ?
O4 Sr1 Sr1 109.63(5) . 2_566 ?
O5 Sr1 Sr1 35.03(5) . 2_566 ?
O5 Sr1 Sr1 34.48(5) 2_566 2_566 ?
S2 Sr1 Sr1 142.422(17) . 2_566 ?
S1 Sr1 Sr1 140.902(18) . 2_566 ?
O6 Sr2 O7 140.25(9) 2_576 . ?
O6 Sr2 O8 83.20(9) 2_576 . ?
O7 Sr2 O8 96.44(10) . . ?
O6 Sr2 O9 104.06(9) 2_576 . ?
O7 Sr2 O9 99.93(9) . . ?
O8 Sr2 O9 142.66(8) . . ?
O6 Sr2 O10 77.73(9) 2_576 . ?
O7 Sr2 O10 76.66(9) . . ?
O8 Sr2 O10 138.37(7) . . ?
O9 Sr2 O10 78.38(7) . . ?
O6 Sr2 O10 74.66(8) 2_576 2_475 ?
O7 Sr2 O10 67.94(9) . 2_475 ?
O8 Sr2 O10 70.66(7) . 2_475 ?
O9 Sr2 O10 146.68(7) . 2_475 ?
O10 Sr2 O10 68.73(8) . 2_475 ?
O6 Sr2 S6 146.08(6) 2_576 . ?
O7 Sr2 S6 70.36(6) . . ?
O8 Sr2 S6 77.75(6) . . ?
O9 Sr2 S6 76.59(5) . . ?
O10 Sr2 S6 133.86(6) . . ?
O10 Sr2 S6 123.25(5) 2_475 . ?
O6 Sr2 S4 70.84(6) 2_576 . ?
O7 Sr2 S4 147.22(6) . . ?
O8 Sr2 S4 73.70(6) . . ?
O9 Sr2 S4 74.41(6) . . ?
O10 Sr2 S4 131.24(6) . . ?
O10 Sr2 S4 132.50(6) 2_475 . ?
S6 Sr2 S4 76.96(2) . . ?
O6 Sr2 Sr2 73.14(6) 2_576 2_475 ?
O7 Sr2 Sr2 68.27(6) . 2_475 ?
O8 Sr2 Sr2 103.23(5) . 2_475 ?
O9 Sr2 Sr2 113.98(6) . 2_475 ?
O10 Sr2 Sr2 35.76(5) . 2_475 ?
O10 Sr2 Sr2 32.98(5) 2_475 2_475 ?
S6 Sr2 Sr2 138.462(18) . 2_475 ?
S4 Sr2 Sr2 143.967(18) . 2_475 ?
O6 Sr2 H82 85.5(12) 2_576 . ?
O7 Sr2 H82 103.8(12) . . ?
O8 Sr2 H82 14.4(12) . . ?
O9 Sr2 H82 128.4(12) . . ?
O10 Sr2 H82 151.6(12) . . ?
O10 Sr2 H82 85.0(12) 2_475 . ?
S6 Sr2 H82 69.5(12) . . ?
S4 Sr2 H82 61.0(12) . . ?
Sr2 Sr2 H82 117.3(12) 2_475 . ?
P1 S1 Sr1 111.25(3) 2_567 . ?
P1 S2 Sr1 111.09(3) . . ?
P2 S4 Sr2 108.98(4) 2_476 . ?
P2 S6 Sr2 110.41(3) . . ?
S1 P1 S2 113.76(4) 2_567 . ?
S1 P1 S3 110.02(4) 2_567 . ?
S2 P1 S3 113.01(4) . . ?
S1 P1 P1 107.54(5) 2_567 2_567 ?
S2 P1 P1 105.48(5) . 2_567 ?
S3 P1 P1 106.53(5) . 2_567 ?
S4 P2 S5 113.60(4) 2_476 . ?
S4 P2 S6 110.74(4) 2_476 . ?
S5 P2 S6 114.77(4) . . ?
S4 P2 P2 106.88(5) 2_476 2_476 ?
S5 P2 P2 104.91(5) . 2_476 ?
S6 P2 P2 105.07(5) . 2_476 ?
Sr1 O1 H11 135(4) . . ?
Sr1 O1 H12 119(3) . . ?
H11 O1 H12 100(5) . . ?
Sr1 O2 H21 134(3) . . ?
Sr1 O2 H22 115(4) . . ?
H21 O2 H22 111(5) . . ?
Sr1 O4 H41 112(5) . . ?
Sr1 O4 H42 111(4) . . ?
H41 O4 H42 104(6) . . ?
Sr1 O5 Sr1 110.49(8) . 2_566 ?
Sr2 O6 H61 130(5) 2_576 . ?
Sr2 O6 H62 123(4) 2_576 . ?
H61 O6 H62 104(6) . . ?
Sr2 O7 H72 130(4) . . ?
Sr2 O8 H81 120(3) . . ?
Sr2 O8 H82 115(4) . . ?
H81 O8 H82 110(6) . . ?
Sr2 O10 Sr2 111.27(8) . 2_475 ?
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
Sr1 O1 2.478(2) . ?
Sr1 O2 2.510(3) . ?
Sr1 O3 2.603(2) . ?
Sr1 O4 2.614(2) . ?
Sr1 O5 2.731(2) . ?
Sr1 O5 2.769(2) 2_566 ?
Sr1 S2 3.1125(8) . ?
Sr1 S1 3.1334(8) . ?
Sr1 Sr1 4.5189(8) 2_566 ?
Sr2 O6 2.495(3) 2_576 ?
Sr2 O7 2.512(3) . ?
Sr2 O8 2.536(2) . ?
Sr2 O9 2.611(2) . ?
Sr2 O10 2.664(2) . ?
Sr2 O10 2.860(2) 2_475 ?
Sr2 S6 3.0985(8) . ?
Sr2 S4 3.1690(9) . ?
Sr2 Sr2 4.5609(8) 2_475 ?
Sr2 H82 2.97(6) . ?
S1 P1 2.0072(9) 2_567 ?
S2 P1 2.0227(9) . ?
S3 P1 2.0378(10) . ?
S4 P2 2.0202(9) 2_476 ?
S5 P2 2.0232(10) . ?
S6 P2 2.0331(9) . ?
P1 S1 2.0072(9) 2_567 ?
P1 P1 2.2423(14) 2_567 ?
P2 S4 2.0202(9) 2_476 ?
P2 P2 2.2240(15) 2_476 ?
O1 H11 0.82(7) . ?
O1 H12 0.85(5) . ?
O2 H21 0.85(5) . ?
O2 H22 0.88(6) . ?
O4 H41 0.83(7) . ?
O4 H42 0.85(6) . ?
O5 Sr1 2.769(2) 2_566 ?
O6 Sr2 2.495(3) 2_576 ?
O6 H61 0.78(7) . ?
O6 H62 0.86(7) . ?
O7 H72 0.80(5) . ?
O8 H81 0.80(5) . ?
O8 H82 0.81(7) . ?
O10 Sr2 2.860(2) 2_475 ?
