Crystal structure of strontium hexathiodiphosphate(IV) decahydrate, Sr~2~[P~2~S~6~] · 10H~2~O
Ehrhardt, C.; Gjikaj, M.; Zeitschrift für Kristallographie - New Crystal Structures 221 (2006) 437–438; doi:

data_8102962
_publ_section_title
;
Crystal structure of strontium hexathiodiphosphate(IV) decahydrate, 
Sr~2~[P~2~S~6~] &#x00B7; 10H~2~O
;
_journal_issue                   4
_journal_name_full
'Zeitschrift f\"ur 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 \f = 0\%, 180\", \D\w = 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+0.001xFc^2^\l^3^/sin(2\q)]^-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/[\s^2^(Fo^2^)+(0.0282P)^2^+0.8384P] where P=(Fo^2^+2Fc^2^)/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