##############################################################################
###                                                                        ###
###        Electronic paper (Acta Crystallographica Section E)             ###
###                                                                        ###
##############################################################################
#                                                                            #
# This CIF contains the data in a paper accepted for publication in Acta     #
# Crystallographica Section E. It conforms to the requirements of Notes      #
# for Authors for Section E, and has been peer reviewed under the auspices   #
# of the IUCr Commission on Journals.                                        #
#                                                                            #
# Full details of the Crystallographic Information File format               #
# are given in the paper "The Crystallographic Information File (CIF):       #
# a New Standard Archive File for Crystallography" by S. R. Hall, F. H.      #
# Allen and I. D. Brown [Acta Cryst. (1991), A47, 655-685].                  #
#                                                                            #
# The current version of the core CIF dictionary is obtainable from          #
# ftp://ftp.iucr.org/pub/cif_core.dic. The current version number is 2.1.    #
#                                                                            #
# Software is freely available for graphical display of the structure(s) in  #
# this CIF.  For information consult the CIF home page http://www.iucr.org/  #
# cif/home.html                                                              #
#                                                                            #
#            Copyright International Union of Crystallography                #
#                                                                            #
##############################################################################
                                             
data_I
_audit_creation_method     SHELXL97
_chemical_name_systematic
;
Magnesium sulfate(VI)
;
_chemical_name_common     ?
_chemical_formula_moiety     ?
_chemical_formula_sum     'Mg O4 S'
_chemical_formula_structural     'Mg (S O4)'
_chemical_formula_iupac     'Mg S O4'
_chemical_formula_weight     120.37
_chemical_melting_point     ?
_symmetry_cell_setting     orthorhombic
_symmetry_space_group_name_H-M     'P n m a'
_symmetry_space_group_name_Hall     '-P 2ac 2n'
loop_
    _symmetry_equiv_pos_as_xyz
    'x, y, z'
    '-x+1/2, -y, z+1/2'
    '-x, y+1/2, -z'
    'x+1/2, -y+1/2, -z+1/2'
    '-x, -y, -z'
    'x-1/2, y, -z-1/2'
    'x, -y-1/2, z'
    '-x-1/2, y-1/2, z-1/2'
_cell_length_a     8.5787(8)
_cell_length_b     6.6953(6)
_cell_length_c     4.7438(5)
_cell_angle_alpha     90.00
_cell_angle_beta     90.00
_cell_angle_gamma     90.00
_cell_volume     272.47(5)
_cell_formula_units_Z     4
_cell_measurement_reflns_used     25
_cell_measurement_theta_min     11.327
_cell_measurement_theta_max     17.395
_cell_measurement_temperature     293(2)
_exptl_crystal_description     plate
_exptl_crystal_colour     colourless
_exptl_crystal_size_max     0.180
_exptl_crystal_size_mid     0.144
_exptl_crystal_size_min     0.090
_exptl_crystal_density_diffrn     2.934
_exptl_crystal_density_meas     ?
_exptl_crystal_density_method     'not measured'
_exptl_crystal_F_000     240
_exptl_absorpt_coefficient_mu     1.214
_exptl_absorpt_correction_type     psi-scan
_exptl_absorpt_process_details     '(PLATON; Spek, 2003)'
_exptl_absorpt_correction_T_min     0.7796
_exptl_absorpt_correction_T_max     0.8642
_exptl_special_details
;
;
_diffrn_ambient_temperature     293(2)
_diffrn_radiation_type     MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_source     'fine-focus sealed tube'
_diffrn_radiation_monochromator     graphite
_diffrn_measurement_device_type     'Enraf--Nonius CAD-4'
_diffrn_measurement_method     ω/2θ
_diffrn_detector_area_resol_mean     ?
_diffrn_reflns_number     4736
_diffrn_reflns_av_R_equivalents     0.0324
_diffrn_reflns_av_sigmaI/netI     0.0149
_diffrn_reflns_theta_min     4.75
_diffrn_reflns_theta_max     35.96
_diffrn_reflns_theta_full     35.96
_diffrn_measured_fraction_theta_max     0.997
_diffrn_measured_fraction_theta_full     0.997
_diffrn_reflns_limit_h_min     -14
_diffrn_reflns_limit_h_max     14
_diffrn_reflns_limit_k_min     -11
_diffrn_reflns_limit_k_max     11
_diffrn_reflns_limit_l_min     -7
_diffrn_reflns_limit_l_max     7
_diffrn_standards_number     3
_diffrn_standards_interval_count     ?
_diffrn_standards_interval_time     120
_diffrn_standards_decay_%     0
_refine_special_details
;
 Refinement of F² against ALL reflections.  The weighted R-factor wR and
 goodness of fit S are based on F², conventional R-factors R are based
 on F, with F set to zero for negative F². The threshold expression of
 F² > 2sigma(F²) is used only for calculating R-factors(gt) etc. and is
 not relevant to the choice of reflections for refinement.  R-factors based
 on F² are statistically about twice as large as those based on F, and R-
 factors based on ALL data will be even larger.
;
_reflns_number_total     683
_reflns_number_gt     598
_reflns_threshold_expression     I>2σ(I)
_refine_ls_structure_factor_coef     Fsqd
_refine_ls_matrix_type     full
_refine_ls_R_factor_all     0.0226
_refine_ls_R_factor_gt     0.0173
_refine_ls_wR_factor_gt     0.0443
_refine_ls_wR_factor_ref     0.0459
_refine_ls_goodness_of_fit_ref     1.130
_refine_ls_restrained_S_all     1.130
_refine_ls_number_reflns     683
_refine_ls_number_parameters     35
_refine_ls_number_restraints     0
_refine_ls_hydrogen_treatment     .
_refine_ls_weighting_scheme     calc
_refine_ls_weighting_details
            'w = 1/[σ²(Fo²)+(0.0233P)²+0.0698P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     isomor
_refine_ls_shift/su_max     0.000
_refine_ls_shift/su_mean     0.000
_refine_diff_density_max     0.483
_refine_diff_density_min     -0.412
_refine_ls_extinction_method     'SHELXL97 (Sheldrick, 1997)'
_refine_ls_extinction_coef     0.144(8)
_refine_ls_extinction_expression
                                  'Fc^*^=kFc[1+0.001xFc²λ³/sin(2θ)]^-1/4^'
loop_
    _atom_type_symbol
    _atom_type_description
    _atom_type_scat_dispersion_real
    _atom_type_scat_dispersion_imag
    _atom_type_scat_source
    'O' 'O' 0.0106 0.0060
                         'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
    'Mg' 'Mg' 0.0486 0.0363
                         'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
    'S' 'S' 0.1246 0.1234
                         'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
_computing_data_collection     'CAD-4 Software (Enraf--Nonius, 1989)'
_computing_cell_refinement     'CAD-4 Software'
_computing_data_reduction     'HELENA implemented in PLATON (Spek, 2003)'
_computing_structure_solution
;
coordinates taken from an isotypic structure (Wildner & Giester, 1988)
;
_computing_structure_refinement     'SHELXL97 (Sheldrick, 1997)'
_computing_molecular_graphics     'ATOMS (Dowty, 2000)'
_computing_publication_material     'SHELXL97'
loop_
    _atom_site_type_symbol
    _atom_site_label
    _atom_site_fract_x
    _atom_site_fract_y
    _atom_site_fract_z
    _atom_site_U_iso_or_equiv
    _atom_site_adp_type
    _atom_site_calc_flag
    _atom_site_refinement_flags
    _atom_site_occupancy
    _atom_site_disorder_assembly
    _atom_site_disorder_group
    Mg Mg 0.0000 0.0000 0.0000 0.01046(10) Uani d S 1 . .
    S S 0.32046(3) 0.2500 0.02598(5) 0.00547(8) Uani d S 1 . .
    O O1 0.37429(7) 0.06895(9) 0.16526(13) 0.01011(12) Uani d . 1 . .
    O O2 0.14650(10) 0.2500 0.03881(18) 0.00824(14) Uani d S 1 . .
    O O3 0.37517(10) 0.2500 0.73002(17) 0.00961(15) Uani d S 1 . .
loop_
    _atom_site_aniso_label
    _atom_site_aniso_U_11
    _atom_site_aniso_U_22
    _atom_site_aniso_U_33
    _atom_site_aniso_U_12
    _atom_site_aniso_U_13
    _atom_site_aniso_U_23
    Mg 0.01031(18) 0.00964(18) 0.01143(19) -0.00266(14) 0.00449(13) -0.00363(13)
    S 0.00485(11) 0.00647(11) 0.00508(11) 0.000 -0.00029(7) 0.000
    O1 0.0113(3) 0.0090(2) 0.0101(2) 0.00216(19) -0.00221(19) 0.00243(18)
    O2 0.0047(3) 0.0088(3) 0.0112(3) 0.000 0.0004(2) 0.000
    O3 0.0108(4) 0.0121(3) 0.0059(3) 0.000 0.0020(3) 0.000
_geom_special_details
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
loop_
    _geom_bond_atom_site_label_1
    _geom_bond_atom_site_label_2
    _geom_bond_site_symmetry_2
    _geom_bond_distance
    _geom_bond_publ_flag
    Mg O1 2_554 1.9743(6) ?
    Mg O1 6_556 1.9743(6) y
    Mg O2 5 2.1012(5) ?
    Mg O2 . 2.1012(5) y
    Mg O3 6_556 2.2670(6) ?
    Mg O3 2_554 2.2670(6) y
    Mg Mg 3_545 3.3477(3) ?
    Mg Mg 3 3.3477(3) ?
    S O1 7_565 1.4558(6) ?
    S O1 . 1.4558(6) y
    S O3 1_554 1.4803(9) y
    S O2 . 1.4936(9) y
loop_
    _geom_angle_atom_site_label_1
    _geom_angle_atom_site_label_2
    _geom_angle_atom_site_label_3
    _geom_angle_site_symmetry_1
    _geom_angle_site_symmetry_3
    _geom_angle
    _geom_angle_publ_flag
    O1 Mg O1 2_554 6_556 180.00(5) ?
    O1 Mg O2 2_554 5 94.01(3) ?
    O1 Mg O2 6_556 5 85.99(3) ?
    O1 Mg O2 2_554 . 85.99(3) ?
    O1 Mg O2 6_556 . 94.01(3) ?
    O2 Mg O2 5 . 180.00(4) ?
    O1 Mg O3 2_554 6_556 92.50(3) ?
    O1 Mg O3 6_556 6_556 87.50(3) ?
    O2 Mg O3 5 6_556 105.28(3) ?
    O2 Mg O3 . 6_556 74.72(3) ?
    O1 Mg O3 2_554 2_554 87.50(3) ?
    O1 Mg O3 6_556 2_554 92.50(3) ?
    O2 Mg O3 5 2_554 74.72(3) ?
    O2 Mg O3 . 2_554 105.28(3) ?
    O3 Mg O3 6_556 2_554 180.00(4) ?
    O1 S O1 7_565 . 112.75(5) ?
    O1 S O3 7_565 1_554 109.26(3) ?
    O1 S O3 . 1_554 109.26(3) ?
    O1 S O2 7_565 . 107.37(3) ?
    O1 S O2 . . 107.37(3) ?
    O3 S O2 1_554 . 110.82(5) ?
    S O1 Mg . 2 137.14(4) ?
    S O2 Mg . . 126.44(2) ?
    S O2 Mg . 3 126.44(2) ?
    Mg O2 Mg . 3 105.61(4) ?
    S O3 Mg 1_556 2 127.32(2) ?
    S O3 Mg 1_556 4 127.32(2) ?
    Mg O3 Mg 2 4 95.18(3) ?
data_global
_journal_date_recd_electronic     2007-07-20
_journal_date_accepted     2007-07-24
_journal_name_full     'Acta Crystallographica, Section E'
_journal_year     2007
_journal_volume     63
_journal_issue      8
_journal_page_first     m172
_journal_page_last     m172
_journal_paper_category     QI
_journal_coeditor_code     BR2051
_publ_contact_author_name     'Matthias Weil'
_publ_contact_author_address
;
Institute for Chemical Technologies and Analytics
Division of Structural Chemistry
Vienna University of Technology
Getreidemarkt 9/164-SC
A-1060 Vienna
Austria
;
_publ_contact_author_email     mweil@mail.zserv.tuwien.ac.at
_publ_contact_author_fax     '+43 1 58801 17199'
_publ_contact_author_phone     '+43 1 58801 17122'
_publ_section_title
;
The high-temperature modification of magnesium sulfate (β-MgSO₄) from
single-crystal data
;
loop_
    _publ_author_name
    _publ_author_address
    'Weil, Matthias'
;
Institute for Chemical Technologies and Analytics
Division of Structural Chemistry
Vienna University of Technology
Getreidemarkt 9/164-SC
A-1060 Vienna
Austria
;
