Reinvestigation of Crystalline Sulfuric Acid and Oxonium Hydrogensulfate
Kemnitz, E.; Werner, C.; Trojanov, S.; Acta Crystallographica Section C 52 (1996) 2665–2668; doi:10.1107/S0108270196006749

data_2005680
_publ_section_title
;
 Reinvestigation of Crystalline Sulfuric Acid and Oxonium
 Hydrogensulfate
;
_journal_issue                   11
_journal_name_full               'Acta Crystallographica Section C'
_journal_page_first              2665
_journal_page_last               2668
_journal_paper_doi               10.1107/S0108270196006749
_journal_volume                  52
_journal_year                    1996
_chemical_formula_iupac          'H2 S O4'
_chemical_formula_structural     'H2 S O4'
_chemical_formula_sum            'H2 O4 S'
_chemical_formula_weight         98.08
_chemical_melting_point          10.5
_chemical_name_common            'sulfuric acid'
_chemical_name_systematic        'dihydrogen sulfate'
_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'
_audit_creation_method           SHELXL
_cell_angle_alpha                90.
_cell_angle_beta                 111.39(3)
_cell_angle_gamma                90.
_cell_formula_units_Z            4
_cell_length_a                   8.181(2)
_cell_length_b                   4.6960(10)
_cell_length_c                   8.563(2)
_cell_measurement_reflns_used    24
_cell_measurement_temperature    113(2)
_cell_measurement_theta_max      12.5
_cell_measurement_theta_min      11
_cell_volume                     306.31(14)
_computing_structure_refinement  SHELXL93
_computing_structure_solution    'SHELXS86 (Sheldrick, 1985)'
_diffrn_ambient_temperature      113(2)
_diffrn_measurement_device       'Stoe-STADI four-circle'
_diffrn_measurement_method       \q-2\q
_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  0.0000
_diffrn_reflns_av_sigmaI/netI    0.0086
_diffrn_reflns_limit_h_max       9
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_k_max       0
_diffrn_reflns_limit_k_min       -6
_diffrn_reflns_limit_l_max       9
_diffrn_reflns_limit_l_min       -12
_diffrn_reflns_number            453
_diffrn_reflns_theta_max         29.99
_diffrn_reflns_theta_min         5.10
_diffrn_standards_decay_%        0.5
_diffrn_standards_interval_time  1260
_diffrn_standards_number         3
_exptl_absorpt_coefficient_mu    0.866
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    2.127
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       Irregular
_exptl_crystal_F_000             200
_exptl_crystal_size_max          0.8
_exptl_crystal_size_mid          0.5
_exptl_crystal_size_min          0.5
_refine_diff_density_max         0.386
_refine_diff_density_min         -0.325
_refine_ls_extinction_coef       0.029(4)
_refine_ls_extinction_method     'SHELXL93 (Sheldrick, 1993)'
_refine_ls_goodness_of_fit_all   1.139
_refine_ls_goodness_of_fit_obs   1.155
_refine_ls_hydrogen_treatment    'refall isotropically'
_refine_ls_matrix_type           full
_refine_ls_number_parameters     29
_refine_ls_number_reflns         450
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.207
_refine_ls_restrained_S_obs      1.155
_refine_ls_R_factor_all          0.0231
_refine_ls_R_factor_obs          0.0212
_refine_ls_shift/esd_max         -0.446
_refine_ls_shift/esd_mean        0.141
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_scheme
;
calc w = 1/[\s^2^(F~o~^2^) + (0.0269P)^2^ + 0.5004P]
where P = (F~o~^2^ + 2F~c~^2^)/3
;
_refine_ls_wR_factor_all         0.0623
_refine_ls_wR_factor_obs         0.0576
_reflns_number_observed          425
_reflns_number_total             453
_reflns_observed_criterion       >2sigma(I)
_cod_data_source_file            sk1004.cif
_cod_data_source_block           I
_cod_original_cell_volume        306.31(12)
_cod_original_sg_symbol_H-M      'C 2/c'
_cod_original_formula_sum        'H2 O4 S1'
_cod_database_code               2005680