#------------------------------------------------------------------------------
#$Date: 2009-12-09 18:58:54 +0000 (Wed, 09 Dec 2009) $
#$Revision: 926 $
#$URL: svn://www.crystallography.net/cod/cif/2/2300128.cif $
#------------------------------------------------------------------------------
#
# This file is available in the Crystallography Open Database (COD),
# http://www.crystallography.net/. The original data for this entry
# were provided by IUCr Journals, http://journals.iucr.org/.
#
# The file may be used within the scientific community so long as
# proper attribution is given to the journal article from which the
# data were obtained.
#
data_2300128
loop_
_publ_author_name
'Fortes, A. D.'
'Wood, I. G.'
'Vo\<cadlo, L.'
'Brand, H. E. A.'
'Knight, K. S.'
_publ_section_title
;
 Crystal structures and thermal expansion of \a-MgSO~4~ and \b-MgSO~4~
 from 4.2 to 300K by neutron powder diffraction
;
_journal_coeditor_code           DB5013
_journal_issue                   4
_journal_name_full               'Journal of Applied Crystallography'
_journal_page_first              761
_journal_page_last               770
_journal_volume                  40
_journal_year                    2007
_chemical_compound_source
;Formed by reacting MgO with H2SO4 in excess then drying for 24 hr at 
400 deg C.
;
_chemical_formula_moiety         'SO4 2-, MgO6 2+'
_chemical_formula_structural     MgSO4
_chemical_formula_sum            'Mg O4 S'
_chemical_formula_weight         120.37
_chemical_melting_point          1200
_chemical_name_common            'magnesium sulfate'
_chemical_name_systematic        'alpha-magnesium sulfate'
_space_group_IT_number           63
_symmetry_cell_setting           orthorhombic
_symmetry_space_group_name_Hall  '-C 2c 2'
_symmetry_space_group_name_H-M   'C m c m'
_cell_angle_alpha                90.0
_cell_angle_beta                 90.0
_cell_angle_gamma                90.0
_cell_formula_units_Z            4
_cell_length_a                   5.174713(29)
_cell_length_b                   7.87563(5)
_cell_length_c                   6.49517(5)
_cell_measurement_temperature    300
_cell_volume                     264.7050(20)
_pd_block_id
2006-08-30T22:41|ALPHAMGSO4_300KNEW_phase1|A_D_Fortes||
_pd_phase_name                   'alpha-MgSO4 300K'
_[local]_cod_data_source_file    db5013.cif
_[local]_cod_data_source_block   ALPHAMGSO4_300KNEW_phase_1
loop_
_pd_block_diffractogram_id
2006-08-30T22:41|ALPHAMGSO4_300KNEW_H_01|A_D_Fortes|HRPD
2006-08-30T22:41|ALPHAMGSO4_300KNEW_H_02|A_D_Fortes|HRPD
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 +x,+y,+z
2 -x,+y,+z
3 +x,-y,+z+1/2
4 -x,-y,+z+1/2
-1 -x,-y,-z
-2 +x,-y,-z
-3 -x,+y,-z+1/2
-4 +x,+y,-z+1/2
101 +x+1/2,+y+1/2,+z
102 -x+1/2,+y+1/2,+z
103 +x+1/2,-y+1/2,+z+1/2
104 -x+1/2,-y+1/2,+z+1/2
-101 -x+1/2,-y+1/2,-z
-102 +x+1/2,-y+1/2,-z
-103 -x+1/2,+y+1/2,-z+1/2
-104 +x+1/2,+y+1/2,-z+1/2
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
_atom_site_thermal_displace_type
_atom_site_U_iso_or_equiv
_atom_site_symmetry_multiplicity
Mg Mg1 0.0 0.0 0.0 1.0 Uani 0.01254 4
S S 0.0 0.35078(21) 0.25 1.0 Uiso 0.0105(4) 4
O O1 0.0 0.24939(8) 0.06357(8) 1.0 Uani 0.01275 8
O O2 0.23321(13) 0.46184(7) 0.25 1.0 Uani 0.01188 8
loop_
_atom_site_aniso_label
_atom_site_aniso_U_11
_atom_site_aniso_U_12
_atom_site_aniso_U_13
_atom_site_aniso_U_22
_atom_site_aniso_U_23
_atom_site_aniso_U_33
Mg1 0.0144(6) 0.0 0.0 0.0135(7) -0.0002(4) 0.0097(7)
O1 0.0125(4) 0.0 0.0 0.0129(4) -0.00367(29) 0.01288(33)
O2 0.0093(4) -0.00340(31) 0.0 0.0148(4) 0.0 0.0116(4)
loop_
_atom_type_symbol
_atom_type_number_in_cell
Mg 4.0
S 4.0
O 16.0
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_1
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Mg1 Mg1 3.247580(20) . 3_554 N
Mg1 Mg1 3.247580(20) . 3_555 N
Mg1 S 3.2045(14) . 1_555 N
Mg1 S 3.2045(14) . 3_554 N
Mg1 O1 2.0071(6) . 1_555 N
Mg1 O1 2.0071(6) . -1_555 N
Mg1 O2 2.1524(4) . 101_445 N
Mg1 O2 2.1524(4) . 102_545 N
Mg1 O2 2.1524(4) . 103_454 N
Mg1 O2 2.1524(4) . 104_554 N
S Mg1 3.2045(14) . 1_555 N
S Mg1 3.2045(14) . 3_555 N
S O1 1.4505(10) . 1_555 N
S O1 1.4505(10) . -3_555 N
S O2 1.4904(10) . 1_555 N
S O2 1.4904(10) . 2_555 N
O1 Mg1 2.0071(6) . 1_555 N
O1 S 1.4505(10) . 1_555 N
O2 Mg1 2.1524(4) . 101_555 N
O2 Mg1 2.1524(4) . 103_555 N
O2 S 1.4904(10) . 1_555 N
loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_2
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
O1 Mg1 O1 179.972 1_555 . -1_555 N
O1 Mg1 O2 88.936(19) 1_555 . 101_445 N
O1 Mg1 O2 88.936(19) 1_555 . 102_545 N
O1 Mg1 O2 91.064(19) 1_555 . 103_454 N
O1 Mg1 O2 91.064(19) 1_555 . 104_554 N
O1 Mg1 O2 91.064(19) -1_555 . 101_445 N
O1 Mg1 O2 91.064(19) -1_555 . 102_545 N
O1 Mg1 O2 88.936(19) -1_555 . 103_454 N
O1 Mg1 O2 88.936(19) -1_555 . 104_554 N
O2 Mg1 O2 79.792(29) 101_445 . 102_545 N
O2 Mg1 O2 100.208(29) 101_445 . 103_454 N
O2 Mg1 O2 179.9657 101_445 . 104_554 N
O2 Mg1 O2 179.972 102_545 . 103_454 N
O2 Mg1 O2 100.208(29) 102_545 . 104_554 N
O2 Mg1 O2 79.792(29) 103_454 . 104_554 N
O1 S O1 113.20(12) 1_555 . -3_446 N
O1 S O2 108.849(16) 1_555 . 1_555 N
O1 S O2 108.849(16) 1_555 . 2_555 N
O1 S O2 108.849(16) -3_446 . 1_555 N
O1 S O2 108.849(16) -3_446 . 2_555 N
O2 S O2 108.13(12) 1_555 . 2_555 N
Mg1 O1 S 135.27(6) 1_555 . 1_555 N
Mg1 O2 Mg1 97.946(27) 101_555 . 103_555 N
Mg1 O2 S 126.961(22) 101_555 . 1_555 N
Mg1 O2 S 126.961(22) 103_555 . 1_555 N