Structure and thermal behavior of the new superprotonic conductor Cs~2~(HSO~4~)(H~2~PO~4~)
Chisholm, Calum R. I.; Haile, Sossina M.; Acta Crystallographica Section B 55 (1999) 937–946; doi:10.1107/S0108768199009921

data_2105559
_publ_section_title
;
 Structure and thermal behavior of the new superprotonic conductor
 Cs~2~(HSO~4~)(H~2~PO~4~)
;
_journal_issue                   6
_journal_name_full               'Acta Crystallographica Section B'
_journal_page_first              937
_journal_page_last               946
_journal_paper_doi               10.1107/S0108768199009921
_journal_volume                  55
_journal_year                    1999
_chemical_formula_structural     Cs2(HSO4)(H2PO4)
_chemical_formula_sum            'Cs2 H3 O8 P S'
_chemical_formula_weight         458.85
_chemical_name_systematic        ' ?'
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2yn'
_symmetry_space_group_name_H-M   'P 1 21/n 1'
_atom_type_scat_source           'Cromer & Waber (1974)'
_cell_angle_alpha                90
_cell_angle_beta                 99.92(4)
_cell_angle_gamma                90
_cell_formula_units_Z            2
_cell_length_a                   7.856(8)
_cell_length_b                   7.732(7)
_cell_length_c                   7.827(7)
_cell_measurement_reflns_used    20
_cell_measurement_temperature    296(2)
_cell_measurement_theta_max      14.3
_cell_measurement_theta_min      4
_cell_volume                     468.3(8)
_computing_molecular_graphics    'ATOMS (Dowty, 1999)'
_computing_structure_refinement  'SHELXL93 (Sheldrick, 1994)'
_computing_structure_solution    'SHELXS86 (Sheldrick, 1985)'
_diffrn_measurement_device_type  'Syntex four-circle'
_diffrn_measurement_method       \q-2\q
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     .71070
_diffrn_reflns_av_R_equivalents  .0470
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_k_max       10
_diffrn_reflns_limit_k_min       -10
_diffrn_reflns_limit_l_max       11
_diffrn_reflns_limit_l_min       0
_diffrn_reflns_number            2629
_diffrn_reflns_theta_max         29.99
_diffrn_reflns_theta_min         3.39
_diffrn_standards_decay_%        .7
_diffrn_standards_number         3
_exptl_absorpt_coefficient_mu    7.692
_exptl_absorpt_correction_T_max  1.00
_exptl_absorpt_correction_T_min  .36
_exptl_absorpt_correction_type   empirical
_exptl_absorpt_process_details   '\y scan'
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    3.261
_exptl_crystal_F_000             416
_exptl_crystal_size_max          .2
_exptl_crystal_size_mid          .15
_exptl_crystal_size_min          .05
_refine_diff_density_max         1.431
_refine_diff_density_min         -1.324
_refine_ls_extinction_coef       .0116(12)
_refine_ls_goodness_of_fit_all   1.042
_refine_ls_goodness_of_fit_ref   1.042
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     49
_refine_ls_number_reflns         1361
_refine_ls_R_factor_all          .0399
_refine_ls_R_factor_gt           .0348
_refine_ls_shift/su_max          .516
_refine_ls_shift/su_mean         .031
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
;w = [\s^2^(F~o~^2^)+(0.0502P)^2^+0.23049P]^-1^
where  P = 1/3[max(F~o~^2^, 0)+2F~c~^2^]
;
_refine_ls_wR_factor_all         .0890
_refine_ls_wR_factor_ref         .0855
_reflns_number_gt                1210
_reflns_number_total             1364
_reflns_threshold_expression     I>=2\s(I)
_cod_data_source_file            bs0007.cif
_cod_data_source_block           bs0007
_cod_original_sg_symbol_H-M      'P 21/n'
_cod_database_code               2105559