μ-Hexathiometadiphosphato-bis[(1,4,7,10,13,16-hexaoxacyclooctadecane-κ^6^<i>O</i>)rubidium] acetonitrile disolvate
Gjikaj, Mimoza; Pook, Niels-Patrick; Qarri, Flora; Acta Crystallographica Section E 69 (2013) m689–; doi:10.1107/S1600536813032121

data_2238944
_publ_section_title
;
 \m-Hexathiometadiphosphato-bis[(1,4,7,10,13,16-hexaoxacyclooctadecane-\k^6^<i>O</i>)rubidium]
 acetonitrile disolvate
;
_journal_coeditor_code           WM2785
_journal_issue                   12
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              m689
_journal_paper_doi               10.1107/S1600536813032121
_journal_volume                  69
_journal_year                    2013
_chemical_formula_iupac          '[Rb2 (P2 S6) (C12 H24 O6)2], 2C2 H3 N'
_chemical_formula_moiety         'C24 H48 O12 P2 Rb2 S6, 2(C2 H3 N)'
_chemical_formula_sum            'C28 H54 N2 O12 P2 Rb2 S6'
_chemical_formula_weight         1035.98
_chemical_name_systematic
'\m-Hexathiometadiphosphato-bis[(1,4,7,10,13,16-hexaoxacyclooctadecane-\k^6^<i>O</i>)rubidium] acetonitrile disolvate'
_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                 95.520(9)
_cell_angle_gamma                90.00
_cell_formula_units_Z            2
_cell_length_a                   8.2261(9)
_cell_length_b                   17.1054(15)
_cell_length_c                   16.5895(18)
_cell_measurement_reflns_used    41621
_cell_measurement_temperature    223(2)
_cell_measurement_theta_max      25.68
_cell_measurement_theta_min      2.38
_cell_volume                     2323.5(4)
_computing_cell_refinement       'X-AREA (Stoe & Cie, 2002)'
_computing_data_collection       'X-AREA (Stoe & Cie, 2002)'
_computing_data_reduction        'X-AREA (Stoe & Cie, 2002)'
_computing_molecular_graphics    'ORTEP-3 for Windows (Farrugia, 2012)'
_computing_publication_material
;
SHELXL97 (Sheldrick, 2008), PLATON (Spek, 2009) and publCIF
(Westrip, 2010)
;
_computing_structure_refinement  'SHELXL97 (Sheldrick, 2008)'
_computing_structure_solution    'SHELXS97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      223(2)
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 1.000
_diffrn_measurement_device_type  'Stoe IPDSII'
_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  0.0923
_diffrn_reflns_av_sigmaI/netI    0.0526
_diffrn_reflns_limit_h_max       9
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_k_max       20
_diffrn_reflns_limit_k_min       -20
_diffrn_reflns_limit_l_max       20
_diffrn_reflns_limit_l_min       -20
_diffrn_reflns_number            26056
_diffrn_reflns_theta_full        25.68
_diffrn_reflns_theta_max         25.68
_diffrn_reflns_theta_min         2.38
_exptl_absorpt_coefficient_mu    2.496
_exptl_absorpt_correction_T_max  0.577
_exptl_absorpt_correction_T_min  0.490
_exptl_absorpt_correction_type   numerical
_exptl_absorpt_process_details
'(<i>X-SHAPE</i> and <i>X-RED</i>; Stoe & Cie, 1999, 2001)'
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.481
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             1064
_exptl_crystal_size_max          0.29
_exptl_crystal_size_mid          0.26
_exptl_crystal_size_min          0.22
_refine_diff_density_max         0.496
_refine_diff_density_min         -0.283
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.148
_refine_ls_hydrogen_treatment    refall
_refine_ls_matrix_type           full
_refine_ls_number_parameters     343
_refine_ls_number_reflns         4400
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.148
_refine_ls_R_factor_all          0.0693
_refine_ls_R_factor_gt           0.0469
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0188P)^2^+1.1961P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0696
_refine_ls_wR_factor_ref         0.0742
_reflns_number_gt                3450
_reflns_number_total             4400
_reflns_threshold_expression     I>2sigma(I)
_cod_data_source_file            wm2785.cif
_cod_data_source_block           I
_cod_original_sg_symbol_Hall     '-P 2yn'
_cod_original_sg_symbol_H-M      'P 21/c'
_cod_database_code               2238944