Structure of caesium disulfate at 120 and 273K
Ståhl, Kenny; Berg, Rolf W.; Eriksen, K. Michael; Fehrmann, Rasmus; Acta Crystallographica Section B 65 (2009) 551–557; doi:10.1107/S0108768109029334

data_2104417
_publ_section_title
;
 Structure of caesium disulfate at 120 and 273K
;
_journal_coeditor_code           BP5020
_journal_issue                   5
_journal_name_full               'Acta Crystallographica Section B'
_journal_page_first              551
_journal_page_last               557
_journal_paper_doi               10.1107/S0108768109029334
_journal_volume                  65
_journal_year                    2009
_chemical_formula_moiety         'O7 S2, 2(Cs)'
_chemical_formula_sum            'Cs2 O7 S2'
_chemical_formula_weight         441.96
_chemical_name_common            'Cesium disulfate'
_chemical_name_systematic
;
 Dicesium disulfate
;
_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   notdet
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                85.3100(10)
_cell_angle_beta                 67.2880(10)
_cell_angle_gamma                77.7750(10)
_cell_formula_units_Z            10
_cell_length_a                   7.5229(5)
_cell_length_b                   15.9592(10)
_cell_length_c                   19.4841(12)
_cell_measurement_reflns_used    7719
_cell_measurement_temperature    273(2)
_cell_measurement_theta_max      27.71
_cell_measurement_theta_min      2.61
_cell_volume                     2108.9(2)
_computing_cell_refinement       'SAINT-plus (Bruker, 1997-1999)'
_computing_data_collection       'SMART (Bruker, 1997-1999)'
_computing_data_reduction        'SAINT-plus (Bruker, 1997-1999)'
_computing_molecular_graphics    'ATOMS 6.1 (Eric Dowty, 2000)'
_computing_publication_material  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1997)'
_diffrn_ambient_temperature      273(2)
_diffrn_measured_fraction_theta_full 0.992
_diffrn_measured_fraction_theta_max 0.907
_diffrn_measurement_device_type  'Bruker SMART APEX diffractometer'
_diffrn_measurement_method       'Omega scan, frame data integration'
_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  0.0334
_diffrn_reflns_av_sigmaI/netI    0.0534
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_k_max       22
_diffrn_reflns_limit_k_min       -22
_diffrn_reflns_limit_l_max       27
_diffrn_reflns_limit_l_min       -27
_diffrn_reflns_number            28312
_diffrn_reflns_theta_full        29.00
_diffrn_reflns_theta_max         31.01
_diffrn_reflns_theta_min         1.13
_diffrn_standards_decay_%        0
_diffrn_standards_interval_count 0
_diffrn_standards_interval_time  0
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    9.128
_exptl_absorpt_correction_T_max  0.578
_exptl_absorpt_correction_T_min  0.411
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'SADABS (Sheldrick, 2002)'
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    3.480
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       plate
_exptl_crystal_F_000             1980
_exptl_crystal_size_max          0.11
_exptl_crystal_size_mid          0.10
_exptl_crystal_size_min          0.06
_refine_diff_density_max         4.871
_refine_diff_density_min         -5.109
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.071
_refine_ls_hydrogen_treatment    noref
_refine_ls_matrix_type           full
_refine_ls_number_parameters     486
_refine_ls_number_reflns         12178
_refine_ls_number_restraints     58
_refine_ls_restrained_S_all      1.078
_refine_ls_R_factor_all          0.0923
_refine_ls_R_factor_gt           0.0672
_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^)+(0.0636P)^2^+26.3785P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1511
_refine_ls_wR_factor_ref         0.1636
_reflns_number_gt                9077
_reflns_number_total             12178
_reflns_threshold_expression     >2\s(I)
_cod_data_source_file            bp5020.cif
_cod_data_source_block           csdisulfate273K
_cod_database_code               2104417
_cod_database_fobs_code          2104417