The high-temperature modification of magnesium sulfate (β-MgSO~4~) from single-crystal data
Weil, Matthias; Acta Crystallographica, Section E 63 (2007) m172–m172; doi:10.1107/S1600536807036355

data_2214531
_publ_section_title
;
The high-temperature modification of magnesium sulfate (\b-MgSO~4~) from
single-crystal data
;
_journal_coeditor_code           BR2051
_journal_issue                   8
_journal_name_full               'Acta Crystallographica, Section E'
_journal_page_first              m172
_journal_page_last               m172
_journal_paper_doi               10.1107/S1600536807036355
_journal_volume                  63
_journal_year                    2007
_chemical_formula_iupac          'Mg S O4'
_chemical_formula_structural     'Mg (S O4)'
_chemical_formula_sum            'Mg O4 S'
_chemical_formula_weight         120.37
_chemical_name_systematic
;
Magnesium sulfate(VI)
;
_space_group_IT_number           62
_space_group_name_Hall           '-P 2ac 2n'
_space_group_name_H-M_alt        'P n m a'
_symmetry_cell_setting           orthorhombic
_symmetry_space_group_name_Hall  '-P 2ac 2n'
_symmetry_space_group_name_H-M   'P n m a'
_atom_sites_solution_primary     isomor
_audit_creation_method           SHELXL97
_cell_angle_alpha                90.00
_cell_angle_beta                 90.00
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   8.5787(8)
_cell_length_b                   6.6953(6)
_cell_length_c                   4.7438(5)
_cell_measurement_reflns_used    25
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      17.395
_cell_measurement_theta_min      11.327
_cell_volume                     272.47(5)
_computing_cell_refinement       'CAD-4 Software'
_computing_data_collection       'CAD-4 Software (Enraf--Nonius, 1989)'
_computing_data_reduction        'HELENA implemented in PLATON (Spek, 2003)'
_computing_molecular_graphics    'ATOMS (Dowty, 2000)'
_computing_publication_material  SHELXL97
_computing_structure_refinement  'SHELXL97 (Sheldrick, 1997)'
_computing_structure_solution
;
coordinates taken from an isotypic structure (Wildner & Giester, 1988)
;
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full 0.997
_diffrn_measured_fraction_theta_max 0.997
_diffrn_measurement_device_type  'Enraf--Nonius CAD-4'
_diffrn_measurement_method       \w/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  0.0324
_diffrn_reflns_av_sigmaI/netI    0.0149
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_k_max       11
_diffrn_reflns_limit_k_min       -11
_diffrn_reflns_limit_l_max       7
_diffrn_reflns_limit_l_min       -7
_diffrn_reflns_number            4736
_diffrn_reflns_theta_full        35.96
_diffrn_reflns_theta_max         35.96
_diffrn_reflns_theta_min         4.75
_diffrn_standards_decay_%        0
_diffrn_standards_interval_time  120
_diffrn_standards_number         3
_exptl_absorpt_coefficient_mu    1.214
_exptl_absorpt_correction_T_max  0.8642
_exptl_absorpt_correction_T_min  0.7796
_exptl_absorpt_correction_type   psi-scan
_exptl_absorpt_process_details   '(PLATON; Spek, 2003)'
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    2.934
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       plate
_exptl_crystal_F_000             240
_exptl_crystal_size_max          0.180
_exptl_crystal_size_mid          0.144
_exptl_crystal_size_min          0.090
_refine_diff_density_max         0.483
_refine_diff_density_min         -0.412
_refine_ls_extinction_coef       0.144(8)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc^2^\l^3^/sin(2\q)]^-1/4^
_refine_ls_extinction_method     'SHELXL97 (Sheldrick, 1997)'
_refine_ls_goodness_of_fit_ref   1.130
_refine_ls_matrix_type           full
_refine_ls_number_parameters     35
_refine_ls_number_reflns         683
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.130
_refine_ls_R_factor_all          0.0226
_refine_ls_R_factor_gt           0.0173
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w = 1/[\s^2^(Fo^2^)+(0.0233P)^2^+0.0698P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0443
_refine_ls_wR_factor_ref         0.0459
_reflns_number_gt                598
_reflns_number_total             683
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            br2051.cif
_cod_database_code               2214531