Crystal structure of hexaaquamagnesium diammonium hexathiodiphosphate (IV) dihydrate, [Mg(H~2~O)~6~](NH~4~)~2~[P~2~S~6~] · 2H~2~O
Hinrichs, F.; Gjikaj, M.; Zeitschrift für Kristallographie - New Crystal Structures 221 (2006) 121–122; doi:

data_8102942
_publ_section_title
;
Crystal structure of hexaaquamagnesium diammonium hexathiodiphosphate
(IV) dihydrate, [Mg(H~2~O)~6~](NH~4~)~2~[P~2~S~6~] &#x00B7; 2H~2~O
;
_journal_issue                   2
_journal_name_full
'Zeitschrift f\"ur Kristallographie - New Crystal Structures'
_journal_page_first              121
_journal_page_last               122
_journal_volume                  221
_journal_year                    2006
_chemical_formula_moiety         '[Mg (N H4)2 (P2 S6)] (H 2 O)8'
_chemical_formula_structural     'Mg(NH4)2[P2S6] &#x00B7; 8H2O'
_chemical_formula_sum            'H24 Mg N2 O8 P2 S6'
_chemical_formula_weight         458.82
_chemical_name_systematic
; 
magnesium diammonium hexathiodiphosphate(IV) octahydrate
;
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2ybc'
_symmetry_space_group_name_H-M   'P 1 21/c 1'
_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                 111.19(1)
_cell_angle_gamma                90.00
_cell_formula_units_Z            2
_cell_length_a                   10.961(2)
_cell_length_b                   6.8664(6)
_cell_length_c                   12.981(2)
_cell_measurement_reflns_used    10833
_cell_measurement_temperature    223(2)
_cell_measurement_theta_max      31.00
_cell_measurement_theta_min      0.989
_cell_volume                     910.9(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)[8]'
_computing_publication_material  'SHELXL-97 (Sheldrick, 1997) [7]'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997) [7]'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990) [6]'
_diffrn_ambient_temperature      223(2)
_diffrn_measured_fraction_theta_full 0.989
_diffrn_measured_fraction_theta_max 0.989
_diffrn_measurement_device_type  'Stoe IPDS 2'
_diffrn_measurement_method
;
rotation method at \f = 0\%, 180\", \D\w = 2\%
150 frames, dedector distance 80 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  0.0384
_diffrn_reflns_av_sigmaI/netI    0.0253
_diffrn_reflns_limit_h_max       16
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_k_max       9
_diffrn_reflns_limit_k_min       -9
_diffrn_reflns_limit_l_max       16
_diffrn_reflns_limit_l_min       -18
_diffrn_reflns_number            10374
_diffrn_reflns_theta_full        31.28
_diffrn_reflns_theta_max         31.28
_diffrn_reflns_theta_min         3.23
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    0.986
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.673
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             480
_exptl_crystal_size_max          0.25
_exptl_crystal_size_mid          0.23
_exptl_crystal_size_min          0.20
_refine_diff_density_max         0.588
_refine_diff_density_min         -0.507
_refine_diff_density_rms         0.072
_refine_ls_extinction_coef       0.0004(19)
_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   1.079
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     137
_refine_ls_number_reflns         2936
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.079
_refine_ls_R_factor_all          0.0331
_refine_ls_R_factor_gt           0.0270
_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^)+(0.0299P)^2^+0.3540P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0616
_refine_ls_wR_factor_ref         0.0643
_reflns_number_gt                2602
_reflns_number_total             2936
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            409875.cff
_cod_data_source_block           Mg(NH4)2P2S6*8H2O
_cod_original_sg_symbol_H-M      P12(1)/c1
_cod_database_code               8102942