#------------------------------------------------------------------------------
#$Date: 2016-02-18 13:25:00 +0100 (jue 18 de feb de 2016) $
#$Revision: 176728 $
#$URL: svn://www.crystallography.net/cod/cif/8/10/29/8102980.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_8102980
loop_
_publ_author_name
'Mimoza Gjikaj'
_publ_section_title
;
 Crystal structure of sodium strontium monothiophosphate nonahydrate,
 NaSr[PO3S] · 9H2O
;
_journal_issue                   1
_journal_name_full
'Zeitschrift für Kristallographie - New Crystal Structures'
_journal_page_first              1
_journal_volume                  223
_journal_year                    2008
_chemical_formula_moiety         'SrNa[PO~3~S] (H~2~O)~9'
_chemical_formula_structural     'NaSr[PO3S] &#x00B7; 9H2O'
_chemical_formula_sum            'H18 Na O12 P S Sr'
_chemical_formula_weight         383.78
_chemical_name_systematic
'sodium strontium monothiophosphate nonahydrate'
_space_group_IT_number           198
_symmetry_cell_setting           cubic
_symmetry_space_group_name_Hall  'P 2ac 2ab 3'
_symmetry_space_group_name_H-M   'P 21 3'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                90.00
_cell_angle_beta                 90.00
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   10.9171(11)
_cell_length_b                   10.9171(11)
_cell_length_c                   10.9171(11)
_cell_measurement_reflns_used    23153
_cell_measurement_temperature    223(2)
_cell_measurement_theta_max      26.36
_cell_measurement_theta_min      0.998
_cell_volume                     1301.1(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)[14]'
_computing_publication_material  'SHELXL-97 (Sheldrick, 1997) [12]'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997) [13]'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990) [12]'
_diffrn_ambient_temperature      223(2)
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 1.000
_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  0.0864
_diffrn_reflns_av_sigmaI/netI    0.0241
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_l_max       13
_diffrn_reflns_limit_l_min       -13
_diffrn_reflns_number            16187
_diffrn_reflns_theta_full        26.36
_diffrn_reflns_theta_max         26.36
_diffrn_reflns_theta_min         2.64
_exptl_absorpt_coefficient_mu    4.507
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.959
_exptl_crystal_density_meas      ?
_exptl_crystal_description       cube-shaped
_exptl_crystal_F_000             776
_exptl_crystal_size_max          0.27
_exptl_crystal_size_mid          0.26
_exptl_crystal_size_min          0.26
_refine_diff_density_max         0.699
_refine_diff_density_min         -0.404
_refine_diff_density_rms         0.099
_refine_ls_abs_structure_details 'Flack H D (1983), Acta Cryst. A39, 876-881'
_refine_ls_abs_structure_Flack   0.021(18)
_refine_ls_extinction_coef       0.0029(13)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc²λ³/sin(2θ)]^-1/4^
_refine_ls_extinction_method     SHELXL
_refine_ls_goodness_of_fit_ref   1.118
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     67
_refine_ls_number_reflns         907
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.118
_refine_ls_R_factor_all          0.0435
_refine_ls_R_factor_gt           0.0413
_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)+(0.0297P)²+3.3731P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0856
_refine_ls_wR_factor_ref         0.0865
_reflns_number_gt                868
_reflns_number_total             907
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            409936.cff
_cod_data_source_block           SrNa[PO~3~S]&#x00B7;9(H~2~O)
_cod_depositor_comments
;
The following automatic conversions were performed:

'_exptl_crystal_density_meas' value 'not measured' was changed to '?'
- the value is perceived as not measured.

Automatic conversion script
Id: cif_fix_values 3008 2015-01-20 13:52:24Z robertas 
;
_cod_original_sg_symbol_H-M      'P21 3'
_cod_database_code               8102980
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'z, x, y'
'y, z, x'
'-y+1/2, -z, x+1/2'
'z+1/2, -x+1/2, -y'
'-y, z+1/2, -x+1/2'
'-z+1/2, -x, y+1/2'
'-z, x+1/2, -y+1/2'
'y+1/2, -z+1/2, -x'
'x+1/2, -y+1/2, -z'
'-x, y+1/2, -z+1/2'
'-x+1/2, -y, z+1/2'
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
Sr Sr 0.18968(4) 0.81032(4) 0.31032(4) 0.0188(2) Uani 1 4 a d S . .
S S 0.08212(14) 0.58212(14) -0.08212(14) 0.0348(6) Uani 1 4 a d S . .
P P 0.18974(12) 0.68974(12) -0.18974(12) 0.0226(4) Uani 1 4 a d S . .
Na Na 0.0660(2) 1.0660(2) 0.0660(2) 0.0310(9) Uani 1 4 a d S . .
O1 O 0.1474(4) 0.6047(4) 0.1993(5) 0.0351(10) Uani 1 12 b d . . .
O2 O 0.2874(4) 1.1104(4) 0.0375(4) 0.0274(9) Uani 1 12 b d . . .
O3 O 0.1523(4) 0.6087(5) 0.4665(5) 0.0340(11) Uani 1 12 b d . . .
O4 O 0.1905(5) 0.3772(4) 0.2843(4) 0.0416(11) Uani 1 12 b d . . .
H1A H 0.178(9) 0.547(8) 0.230(8) 0.06(3) Uiso 1 12 b d . . .
H1B H 0.170(8) 0.599(7) 0.120(8) 0.050 Uiso 1 12 b d . . .
H2A H 0.3070 1.1753 0.0807 0.07(3) Uiso 1 12 b d . . .
H2B H 0.2989 1.0302 0.0608 0.24(10) Uiso 1 12 b d . . .
H3A H 0.194(10) 0.551(10) 0.453(10) 0.10(4) Uiso 1 12 b d . . .
H3B H 0.156(6) 0.622(7) 0.551(8) 0.04(2) Uiso 1 12 b 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'
Na Na 0.0362 0.0249 '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 Sr O1 80.35(16) . 7_564 ?
O1 Sr O1 80.35(16) . 6_655 ?
O1 Sr O1 80.35(16) 7_564 6_655 ?
O1 Sr O2 137.75(14) . 12_575 ?
O1 Sr O2 135.34(14) 7_564 12_575 ?
O1 Sr O2 84.50(13) 6_655 12_575 ?
O1 Sr O2 135.34(14) . 3_465 ?
O1 Sr O2 84.50(13) 7_564 3_465 ?
O1 Sr O2 137.75(14) 6_655 3_465 ?
O2 Sr O2 79.15(14) 12_575 3_465 ?
O1 Sr O2 84.50(13) . 8_556 ?
O1 Sr O2 137.75(14) 7_564 8_556 ?
O1 Sr O2 135.34(14) 6_655 8_556 ?
O2 Sr O2 79.15(14) 12_575 8_556 ?
O2 Sr O2 79.15(14) 3_465 8_556 ?
O1 Sr O3 137.02(15) . 6_655 ?
O1 Sr O3 69.63(15) 7_564 6_655 ?
O1 Sr O3 65.18(16) 6_655 6_655 ?
O2 Sr O3 65.86(13) 12_575 6_655 ?
O2 Sr O3 72.58(14) 3_465 6_655 ?
O2 Sr O3 138.16(14) 8_556 6_655 ?
O1 Sr O3 69.63(15) . 7_564 ?
O1 Sr O3 65.18(16) 7_564 7_564 ?
O1 Sr O3 137.02(15) 6_655 7_564 ?
O2 Sr O3 138.16(14) 12_575 7_564 ?
O2 Sr O3 65.86(13) 3_465 7_564 ?
O2 Sr O3 72.58(14) 8_556 7_564 ?
O3 Sr O3 119.968(7) 6_655 7_564 ?
O1 Sr O3 65.18(16) . . ?
O1 Sr O3 137.02(15) 7_564 . ?
O1 Sr O3 69.63(15) 6_655 . ?
O2 Sr O3 72.58(14) 12_575 . ?
O2 Sr O3 138.16(14) 3_465 . ?
O2 Sr O3 65.86(13) 8_556 . ?
O3 Sr O3 119.968(7) 6_655 . ?
O3 Sr O3 119.968(7) 7_564 . ?
O1 Sr Na 136.13(11) . 4_665 ?
O1 Sr Na 103.15(13) 7_564 4_665 ?
O1 Sr Na 57.88(11) 6_655 4_665 ?
O2 Sr Na 35.75(10) 12_575 4_665 ?
O2 Sr Na 88.18(9) 3_465 4_665 ?
O2 Sr Na 114.85(10) 8_556 4_665 ?
O3 Sr Na 36.01(11) 6_655 4_665 ?
O3 Sr Na 151.79(10) 7_564 4_665 ?
O3 Sr Na 86.50(11) . 4_665 ?
O1 Sr Na 57.88(11) . 6_655 ?
O1 Sr Na 136.13(11) 7_564 6_655 ?
O1 Sr Na 103.15(13) 6_655 6_655 ?
O2 Sr Na 88.18(9) 12_575 6_655 ?
O2 Sr Na 114.85(10) 3_465 6_655 ?
O2 Sr Na 35.75(10) 8_556 6_655 ?
O3 Sr Na 151.79(10) 6_655 6_655 ?
O3 Sr Na 86.50(11) 7_564 6_655 ?
O3 Sr Na 36.01(11) . 6_655 ?
Na Sr Na 115.785(17) 4_665 6_655 ?
O1 Sr Na 103.15(13) . . ?
O1 Sr Na 57.88(11) 7_564 . ?
O1 Sr Na 136.13(11) 6_655 . ?
O2 Sr Na 114.85(10) 12_575 . ?
O2 Sr Na 35.75(10) 3_465 . ?
O2 Sr Na 88.18(9) 8_556 . ?
O3 Sr Na 86.50(11) 6_655 . ?
O3 Sr Na 36.01(11) 7_564 . ?
O3 Sr Na 151.79(11) . . ?
Na Sr Na 115.785(17) 4_665 . ?
Na Sr Na 115.785(17) 6_655 . ?
O4 P O4 109.93(18) 7_564 4_564 ?
O4 P O4 109.93(18) 7_564 12_564 ?
O4 P O4 109.93(18) 4_564 12_564 ?
O4 P S 109.01(19) 7_564 . ?
O4 P S 109.01(19) 4_564 . ?
O4 P S 109.01(19) 12_564 . ?
O3 Na O3 94.07(19) 9_465 7_564 ?
O3 Na O3 94.07(19) 9_465 11 ?
O3 Na O3 94.07(19) 7_564 11 ?
O3 Na O2 152.81(16) 9_465 3_465 ?
O3 Na O2 73.86(15) 7_564 3_465 ?
O3 Na O2 110.73(16) 11 3_465 ?
O3 Na O2 110.73(16) 9_465 2_564 ?
O3 Na O2 152.81(16) 7_564 2_564 ?
O3 Na O2 73.86(15) 11 2_564 ?
O2 Na O2 87.51(17) 3_465 2_564 ?
O3 Na O2 73.86(15) 9_465 . ?
O3 Na O2 110.73(16) 7_564 . ?
O3 Na O2 152.81(16) 11 . ?
O2 Na O2 87.51(17) 3_465 . ?
O2 Na O2 87.51(17) 2_564 . ?
O3 Na Sr 42.38(11) 9_465 2_564 ?
O3 Na Sr 122.99(13) 7_564 2_564 ?
O3 Na Sr 118.15(13) 11 2_564 ?
O2 Na Sr 125.32(15) 3_465 2_564 ?
O2 Na Sr 83.90(11) 2_564 2_564 ?
O2 Na Sr 38.36(9) . 2_564 ?
O3 Na Sr 122.99(13) 9_465 3_465 ?
O3 Na Sr 118.15(13) 7_564 3_465 ?
O3 Na Sr 42.38(11) 11 3_465 ?
O2 Na Sr 83.90(11) 3_465 3_465 ?
O2 Na Sr 38.36(9) 2_564 3_465 ?
O2 Na Sr 125.32(14) . 3_465 ?
Sr Na Sr 117.07(3) 2_564 3_465 ?
O3 Na Sr 118.15(13) 9_465 . ?
O3 Na Sr 42.38(11) 7_564 . ?
O3 Na Sr 122.99(13) 11 . ?
O2 Na Sr 38.36(9) 3_465 . ?
O2 Na Sr 125.32(14) 2_564 . ?
O2 Na Sr 83.90(11) . . ?
Sr Na Sr 117.07(3) 2_564 . ?
Sr Na Sr 117.07(3) 3_465 . ?
Na O2 Sr 105.89(15) . 2_564 ?
Na O3 Sr 101.61(18) 6_655 . ?
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
Sr O1 2.592(4) . ?
Sr O1 2.592(4) 7_564 ?
Sr O1 2.592(4) 6_655 ?
Sr O2 2.639(4) 12_575 ?
Sr O2 2.639(4) 3_465 ?
Sr O2 2.639(4) 8_556 ?
Sr O3 2.814(5) 6_655 ?
Sr O3 2.814(5) 7_564 ?
Sr O3 2.814(5) . ?
Sr Na 4.0900(8) 4_665 ?
Sr Na 4.0900(8) 6_655 ?
Sr Na 4.0900(8) . ?
S P 2.035(4) . ?
P O4 1.524(5) 7_564 ?
P O4 1.524(5) 4_564 ?
P O4 1.524(5) 12_564 ?
Na O3 2.455(5) 9_465 ?
Na O3 2.455(5) 7_564 ?
Na O3 2.455(5) 11 ?
Na O2 2.485(5) 3_465 ?
Na O2 2.485(5) 2_564 ?
Na O2 2.485(5) . ?
Na Sr 4.0900(8) 2_564 ?
Na Sr 4.0900(8) 3_465 ?
O2 Sr 2.639(4) 2_564 ?
O3 Na 2.455(5) 6_655 ?
O4 P 1.524(5) 5_556 ?
