Comparison of the high-pressure and low-temperature structures of sulfuric acid
Allan, David R.; Clark, Stewart J.; Dawson, Alice; McGregor, Pamela A.; Parsons, Simon; Journal of the Chemical Society, Dalton Transactions  (2002) 1867–; doi:10.1039/b109395a

data_7011245
_publ_section_title
;
 Comparison of the high-pressure and low-temperature structures of
 sulfuric acid
;
_journal_issue                   8
_journal_name_full
'Journal of the Chemical Society, Dalton Transactions'
_journal_page_first              1867
_journal_paper_doi               10.1039/b109395a
_journal_year                    2002
_chemical_compound_source
; 
CRYSTALS (Watkin et al 2001) 
;
_chemical_formula_moiety         ' H2SO4 '
_chemical_formula_sum            'H2 O4 S'
_chemical_formula_weight         98.08
_chemical_melting_point          ?
_chemical_name_systematic
; 
Sulfuric acid 
;
_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
_audit_creation_date             02-18-01
_audit_creation_method           CRYSTALS_ver_12-03-99
_cell_angle_alpha                90
_cell_angle_beta                 107.42(8)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   7.695(13)
_cell_length_b                   4.559(7)
_cell_length_c                   8.378(3)
_cell_measurement_reflns_used    0
_cell_measurement_temperature    293
_cell_measurement_theta_max      0
_cell_measurement_theta_min      0
_cell_volume                     280.4(7)
_computing_cell_refinement
; 
SAINT (Siemens ,1995) 
;
_computing_data_collection
; 
SMART (Siemens, 1993) 
;
_computing_data_reduction
; 
SAINT (Siemens ,1995) 
;
_computing_molecular_graphics
; 
CAMERON (Watkin et al 1996) 
;
_computing_publication_material
; 
CRYSTALS (Watkin et al 2001) 
;
_computing_structure_refinement
; 
CRYSTALS (Watkin et al 2001) 
;
_computing_structure_solution
; 
SHELXS 86 (Sheldrick, 1986) 
;
_diffrn_ambient_temperature      293
_diffrn_measured_fraction_theta_max 0.364
_diffrn_measurement_device_type  'Bruker SMART APEX'
_diffrn_measurement_method       \w
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.05
_diffrn_reflns_limit_h_max       6
_diffrn_reflns_limit_h_min       -7
_diffrn_reflns_limit_k_max       5
_diffrn_reflns_limit_k_min       -5
_diffrn_reflns_limit_l_max       10
_diffrn_reflns_limit_l_min       -10
_diffrn_reflns_number            698
_diffrn_reflns_theta_max         26.79
_diffrn_reflns_theta_min         5.02
_diffrn_standards_decay_%        0.00
_diffrn_standards_interval_count 0
_diffrn_standards_interval_time  0
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    0.946
_exptl_absorpt_correction_T_max  1.00
_exptl_absorpt_correction_T_min  0.494
_exptl_absorpt_correction_type   multi-scan
_exptl_crystal_colour            ' colourless '
_exptl_crystal_density_diffrn    2.323
_exptl_crystal_density_meas      ?
_exptl_crystal_description       ' block '
_exptl_crystal_F_000             200.658
_exptl_crystal_size_max          0.50
_exptl_crystal_size_mid          0.10
_exptl_crystal_size_min          0.10
_refine_diff_density_max         0.48
_refine_diff_density_min         -0.34
_refine_ls_extinction_coef       12.5(43)
_refine_ls_extinction_method     'Larson 1970 Crystallographic Computing eq 22'
_refine_ls_goodness_of_fit_ref   1.0482
_refine_ls_hydrogen_treatment    noref
_refine_ls_matrix_type           full
_refine_ls_number_parameters     27
_refine_ls_number_reflns         178
_refine_ls_R_factor_gt           0.0599
_refine_ls_shift/su_max          0.003819
_refine_ls_structure_factor_coef F
_refine_ls_weighting_details
; 
Chebychev polynomial with 4 parameters, Carruthers & Watkin , 1979, 
5.39    -7.19     4.08    -1.91 
;
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_ref         0.0381
_reflns_limit_h_max              4
_reflns_limit_h_min              -7
_reflns_limit_k_max              5
_reflns_limit_k_min              0
_reflns_limit_l_max              10
_reflns_limit_l_min              0
_reflns_number_gt                178
_reflns_number_total             218
_reflns_threshold_expression     >2.00\s(I)
_cod_data_source_file            b109395a.txt
_cod_data_source_block           h2so4
_cod_depositor_comments
;
The following automatic conversions were performed:
'_symmetry_cell_setting' value 'Monoclinic ' changed to 'monoclinic'
according to '/home/adriana/struct/CIF-dictionaries/cif_core.dic'
dictionary named 'cif_core.dic' version 2.4.1 from 2010-06-29.

Automatic conversion script
Id: cif_fix_enum 1555 2011-01-17 13:19:09Z saulius 

The following automatic conversions were performed:

'_chemical_melting_point' value 'not measured' was changed to '?' -
the value is undefined or not given.

Automatic conversion script
Id: cif_fix_values 1569 2011-02-09 13:29:24Z adriana 

The following automatic conversions were performed:

'_atom_sites_solution_hydrogens' value 'geometric' was changed to
'geom'.

Automatic conversion script
Id: cif_fix_values 6452 2018-10-05 10:23:21Z andrius 
;
_cod_original_cell_volume        280.4(9)
_cod_original_sg_symbol_H-M      P21/c
_cod_original_formula_sum        ' H2 O4 S1 '
_cod_database_code               7011245