Calcium disodium hexathiodiphosphate(IV) octahydrate
Ehrhardt, Claus; Gjikaj, Mimoza; Acta Crystallographica Section E 66 (2010) i54–; doi:10.1107/S1600536810025304

data_2227105
_publ_section_title
;
 Calcium disodium hexathiodiphosphate(IV) octahydrate
;
_journal_coeditor_code           WM2364
_journal_issue                   8
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              i54
_journal_paper_doi               10.1107/S1600536810025304
_journal_volume                  66
_journal_year                    2010
_chemical_formula_iupac          'Ca Na2 (P2 S6), 8H2 O'
_chemical_formula_moiety         'Ca 2+, 2(Na +), P2 S6 4-, 8(H2 O)'
_chemical_formula_sum            'Ca H16 Na2 O8 P2 S6'
_chemical_formula_weight         484.49
_chemical_name_systematic
;
Calcium disodium hexathiodiphosphate(IV) octahydrate
;
_space_group_IT_number           15
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-C 2yc'
_symmetry_space_group_name_H-M   'C 1 2/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                 115.383(11)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   14.702(2)
_cell_length_b                   9.3081(14)
_cell_length_c                   14.052(2)
_cell_measurement_reflns_used    15599
_cell_measurement_temperature    223(2)
_cell_measurement_theta_max      30.54
_cell_measurement_theta_min      0.995
_cell_volume                     1737.3(5)
_computing_cell_refinement       'X-AREA (Stoe & Cie, 2008)'
_computing_data_collection       'X-AREA (Stoe & Cie, 2008)'
_computing_data_reduction        'X-AREA (Stoe & Cie, 2008)'
_computing_molecular_graphics    'DIAMOND (Brandenburg, 2004)'
_computing_publication_material  'SHELXL97 (Sheldrick, 2008)'
_computing_structure_refinement  'SHELXL97 (Sheldrick, 2008)'
_computing_structure_solution    'SHELXS97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      223(2)
_diffrn_measured_fraction_theta_full 0.995
_diffrn_measured_fraction_theta_max 0.995
_diffrn_measurement_device_type  'Stoe IPDS 2'
_diffrn_measurement_method       \w-scans
_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  0.0499
_diffrn_reflns_av_sigmaI/netI    0.0245
_diffrn_reflns_limit_h_max       20
_diffrn_reflns_limit_h_min       -20
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_l_max       17
_diffrn_reflns_limit_l_min       -20
_diffrn_reflns_number            15223
_diffrn_reflns_theta_full        30.54
_diffrn_reflns_theta_max         30.54
_diffrn_reflns_theta_min         2.67
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    1.336
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.852
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             992
_exptl_crystal_size_max          0.29
_exptl_crystal_size_mid          0.24
_exptl_crystal_size_min          0.23
_refine_diff_density_max         0.676
_refine_diff_density_min         -0.528
_refine_ls_extinction_coef       0.0046(3)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc^2^\l^3^/sin(2\q)]^-1/4^
_refine_ls_extinction_method     'SHELXL97 (Sheldrick, 2008)'
_refine_ls_goodness_of_fit_ref   1.128
_refine_ls_hydrogen_treatment    refall
_refine_ls_matrix_type           full
_refine_ls_number_parameters     122
_refine_ls_number_reflns         2650
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.128
_refine_ls_R_factor_all          0.0346
_refine_ls_R_factor_gt           0.0285
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0256P)^2^+2.2311P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0629
_refine_ls_wR_factor_ref         0.0653
_reflns_number_gt                2369
_reflns_number_total             2650
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            wm2364.cif
_cod_data_source_block           I
_cod_original_cell_volume        1737.3(4)
_cod_original_sg_symbol_H-M      'C 2/c'
_cod_database_code               2227105
_cod_database_fobs_code          2227105