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_2104416
_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
;
 Dicaesium 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                85.025(2)
_cell_angle_beta                 67.630(2)
_cell_angle_gamma                74.968(2)
_cell_formula_units_Z            20
_cell_length_a                   14.9411(16)
_cell_length_b                   16.0362(17)
_cell_length_c                   19.300(2)
_cell_measurement_reflns_used    8330
_cell_measurement_temperature    120(2)
_cell_measurement_theta_max      30.92
_cell_measurement_theta_min      2.63
_cell_volume                     4129.6(8)
_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      120(2)
_diffrn_measured_fraction_theta_full 0.993
_diffrn_measured_fraction_theta_max 0.906
_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  0.0322
_diffrn_reflns_av_sigmaI/netI    0.0494
_diffrn_reflns_limit_h_max       21
_diffrn_reflns_limit_h_min       -21
_diffrn_reflns_limit_k_max       23
_diffrn_reflns_limit_k_min       -22
_diffrn_reflns_limit_l_max       27
_diffrn_reflns_limit_l_min       -27
_diffrn_reflns_number            55593
_diffrn_reflns_theta_full        29.00
_diffrn_reflns_theta_max         30.97
_diffrn_reflns_theta_min         1.14
_diffrn_standards_decay_%        0
_diffrn_standards_interval_count 0
_diffrn_standards_interval_time  0
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    9.324
_exptl_absorpt_correction_T_max  0.572
_exptl_absorpt_correction_T_min  0.404
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'SADABS (Sheldrick, 2002)'
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    3.554
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       irregular
_exptl_crystal_F_000             3960
_exptl_crystal_size_max          0.11
_exptl_crystal_size_mid          0.10
_exptl_crystal_size_min          0.06
_refine_diff_density_max         10.581
_refine_diff_density_min         -5.204
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.064
_refine_ls_hydrogen_treatment    noref
_refine_ls_matrix_type           full
_refine_ls_number_parameters     991
_refine_ls_number_reflns         23807
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.064
_refine_ls_R_factor_all          0.0657
_refine_ls_R_factor_gt           0.0510
_refine_ls_shift/su_max          0.008
_refine_ls_shift/su_mean         0.001
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0464P)^2^+42.2935P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1083
_refine_ls_wR_factor_ref         0.1152
_reflns_number_gt                19521
_reflns_number_total             23807
_reflns_threshold_expression     >2\s(I)
_cod_data_source_file            bp5020.cif
_cod_data_source_block           csdisulfate120K
_cod_original_cell_volume        4129.5(8)
_cod_database_code               2104416
_cod_database_fobs_code          2104416