Crystal structure of sodium strontium monothiophosphate nonahydrate, NaSr[PO3S] · 9H2O
Mimoza Gjikaj; Zeitschrift für Kristallographie - New Crystal Structures 223 (2008) 1–; doi:

data_8102980
_publ_section_title
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 Crystal structure of sodium strontium monothiophosphate nonahydrate,
 NaSr[PO3S] &#x00B7; 9H2O
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_journal_issue                   1
_journal_name_full
'Zeitschrift f\"ur 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
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rotation method at \f = 0\%, 180\", \D\w = 2\%
150 frames, dedector distance 75 mm
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_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+0.001xFc^2^\l^3^/sin(2\q)]^-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/[\s^2^(Fo^2^)+(0.0297P)^2^+3.3731P] where P=(Fo^2^+2Fc^2^)/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
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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 
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_cod_original_sg_symbol_H-M      'P21 3'
_cod_database_code               8102980