#------------------------------------------------------------------------------
#$Date: 2016-02-20 00:18:51 +0200 (Sat, 20 Feb 2016) $
#$Revision: 176760 $
#$URL: svn://www.crystallography.net/cod/cif/2/01/10/2011043.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_2011043
loop_
_publ_author_name
'Batsanov, Andrei S.'
_publ_section_title
;
 Magnesium sulfate hexahydrate at 120K
;
_journal_issue                   6
_journal_name_full               'Acta Crystallographica Section C'
_journal_page_first              e230
_journal_page_last               e231
_journal_paper_doi               10.1107/S0108270100006442
_journal_volume                  56
_journal_year                    2000
_chemical_formula_iupac          '[Mg (H2 O)6] S O4'
_chemical_formula_moiety         'H12 Mg O6 2+, O4 S 2-'
_chemical_formula_sum            'H12 Mg O10 S'
_chemical_formula_weight         228.47
_chemical_name_common            'mineral hexahydrite'
_chemical_name_systematic
;
 magnesium sulfate hexahydrate
;
_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-97
_cell_angle_alpha                90.00
_cell_angle_beta                 98.780(10)
_cell_angle_gamma                90.00
_cell_formula_units_Z            8
_cell_length_a                   9.975(2)
_cell_length_b                   7.186(2)
_cell_length_c                   24.267(6)
_cell_measurement_reflns_used    552
_cell_measurement_temperature    120(2)
_cell_measurement_theta_max      25.7
_cell_measurement_theta_min      11.9
_cell_volume                     1719.1(7)
_computing_cell_refinement       SMART
_computing_data_collection       'SMART (Bruker, 1999)'
_computing_data_reduction        'SAINT (Bruker, 1999)'
_computing_publication_material  SHELXTL
_computing_structure_refinement  SHELXTL
_computing_structure_solution    'SHELXTL (Bruker, 1997)'
_diffrn_ambient_temperature      120(2)
_diffrn_detector_area_resol_mean 8
_diffrn_measured_fraction_theta_full .980
_diffrn_measured_fraction_theta_max .910
_diffrn_measurement_device_type  'SMART 1K CCD area-detector'
_diffrn_measurement_method       ω
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     .71073
_diffrn_reflns_av_R_equivalents  .020
_diffrn_reflns_av_sigmaI/netI    .0129
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_k_max       8
_diffrn_reflns_limit_k_min       -8
_diffrn_reflns_limit_l_max       29
_diffrn_reflns_limit_l_min       -29
_diffrn_reflns_number            6251
_diffrn_reflns_theta_full        25.99
_diffrn_reflns_theta_max         26.91
_diffrn_reflns_theta_min         1.70
_diffrn_standards_decay_%        0
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    .479
_exptl_absorpt_correction_T_max  .837
_exptl_absorpt_correction_T_min  .679
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(SADABS; Sheldrick, 1998)'
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.765
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             960
_exptl_crystal_size_max          .75
_exptl_crystal_size_mid          .40
_exptl_crystal_size_min          .35
_refine_diff_density_max         .325
_refine_diff_density_min         -.379
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.189
_refine_ls_hydrogen_treatment    refall
_refine_ls_matrix_type           full
_refine_ls_number_parameters     159
_refine_ls_number_reflns         1689
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.189
_refine_ls_R_factor_all          .030
_refine_ls_R_factor_gt           .029
_refine_ls_shift/su_max          .001
_refine_ls_shift/su_mean         .000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w = 1/[σ²(Fo²)+(0.0341P)²+3.3810P] where P = (Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_ref         .078
_reflns_number_gt                1604
_reflns_number_total             1689
_reflns_threshold_expression     I>2σ(I)
_cod_data_source_file            qa0292.cif
_cod_data_source_block           I
_cod_depositor_comments
;
The following automatic conversions were performed:
'_symmetry_cell_setting' value 'Monoclinic' changed to 'monoclinic'
according to '/home/saulius/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 1527 2010-12-29 10:47:43Z saulius 

The following automatic conversions were performed:

'_symmetry_cell_setting' value 'Monoclinic' changed to 'monoclinic'
according to /home/saulius/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_values 1715 2011-07-08 13:25:40Z adriana 
;
_cod_original_sg_symbol_H-M      'C 2/c'
_cod_database_code               2011043
_cod_database_fobs_code          2011043
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, y, -z+1/2'
'x+1/2, y+1/2, z'
'-x+1/2, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -y, z-1/2'
'-x+1/2, -y+1/2, -z'
'x+1/2, -y+1/2, z-1/2'
loop_
_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
_atom_site_type_symbol
Mg1 .5000 .5000 .0000 .0127(2) Uani d S 1 . . Mg
Mg2 1.0000 .93896(12) .2500 .0116(2) Uani d S 1 . . Mg
S .86905(4) .44642(6) .12308(2) .01197(14) Uani d . 1 . . S
O1 .77516(13) .59334(18) .13601(5) .0151(3) Uani d . 1 . . O
O2 .98840(14) .44126(19) .16642(6) .0197(3) Uani d . 1 . . O
O3 .91037(14) .48866(19) .06833(6) .0161(3) Uani d . 1 . . O
O4 .79963(13) .26483(18) .11916(6) .0154(3) Uani d . 1 . . O
O5 .58737(15) .7159(2) .04683(6) .0175(3) Uani d . 1 . . O
H1 .643(3) .694(4) .0748(12) .028(7) Uiso d . 1 . . H
H2 .549(3) .802(4) .0558(11) .024(7) Uiso d . 1 . . H
O6 .53553(16) .3247(2) .06722(7) .0232(3) Uani d . 1 . . O
H3 .501(3) .227(5) .0681(12) .038(8) Uiso d . 1 . . H
H4 .611(3) .309(4) .0868(11) .026(7) Uiso d . 1 . . H
O7 .31152(15) .5521(2) .02144(7) .0213(3) Uani d . 1 . . O
H5 .302(3) .623(4) .0456(13) .030(7) Uiso d . 1 . . H
H6 .243(4) .532(5) .0008(17) .055(10) Uiso d . 1 . . H
O8 .88639(14) 1.1442(2) .28192(6) .0146(3) Uani d . 1 . . O
H7 .841(3) 1.106(4) .3027(11) .014(6) Uiso d . 1 . . H
H8 .924(3) 1.239(4) .2957(12) .036(8) Uiso d . 1 . . H
O9 .88403(16) .7415(2) .28058(6) .0171(3) Uani d . 1 . . O
H9 .914(3) .650(5) .2958(12) .034(8) Uiso d . 1 . . H
H10 .810(3) .720(4) .2715(12) .031(8) Uiso d . 1 . . H
O10 .85847(15) .9405(2) .17928(6) .0169(3) Uani d . 1 . . O
H11 .838(3) .845(4) .1627(12) .030(7) Uiso d . 1 . . H
H12 .840(3) 1.033(4) .1592(11) .022(6) Uiso d . 1 . . H
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
O O .0106 .0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H .0000 .0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Mg Mg .0486 .0363 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
S S .1246 .1234 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
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
O5 Mg1 O5 . 5_665 180.00(7) ?
O5 Mg1 O6 . . 90.96(7) yes
O5 Mg1 O6 5_665 . 89.04(7) ?
O5 Mg1 O6 . 5_665 89.04(7) ?
O5 Mg1 O6 5_665 5_665 90.96(7) ?
O6 Mg1 O6 . 5_665 180.00(9) ?
O5 Mg1 O7 . 5_665 87.13(6) ?
O5 Mg1 O7 5_665 5_665 92.87(6) ?
O6 Mg1 O7 . 5_665 92.05(7) ?
O6 Mg1 O7 5_665 5_665 87.95(7) ?
O5 Mg1 O7 . . 92.87(6) yes
O5 Mg1 O7 5_665 . 87.13(6) ?
O6 Mg1 O7 . . 87.95(7) yes
O6 Mg1 O7 5_665 . 92.05(7) ?
O7 Mg1 O7 5_665 . 180.00(8) ?
O9 Mg2 O9 2_755 . 91.88(9) yes
O9 Mg2 O10 2_755 2_755 87.25(7) ?
O9 Mg2 O10 . 2_755 93.18(7) yes
O9 Mg2 O10 2_755 . 93.18(7) ?
O9 Mg2 O10 . . 87.25(7) yes
O10 Mg2 O10 2_755 . 179.38(10) yes
O9 Mg2 O8 2_755 . 178.49(7) yes
O9 Mg2 O8 . . 89.22(6) yes
O10 Mg2 O8 2_755 . 91.67(6) yes
O10 Mg2 O8 . . 87.89(6) yes
O9 Mg2 O8 2_755 2_755 89.22(6) ?
O9 Mg2 O8 . 2_755 178.49(7) ?
O10 Mg2 O8 2_755 2_755 87.89(6) ?
O10 Mg2 O8 . 2_755 91.67(6) ?
O8 Mg2 O8 . 2_755 89.69(9) yes
O2 S O4 . . 110.28(8) ?
O2 S O1 . . 109.76(8) ?
O4 S O1 . . 109.87(8) ?
O2 S O3 . . 110.03(9) ?
O4 S O3 . . 108.42(8) ?
O1 S O3 . . 108.45(8) ?
Mg1 O5 H1 . . 119(2) ?
Mg1 O5 H2 . . 125(2) ?
H1 O5 H2 . . 103(3) ?
Mg1 O6 H3 . . 123(2) ?
Mg1 O6 H4 . . 124.4(19) ?
H3 O6 H4 . . 103(3) ?
Mg1 O7 H5 . . 121(2) ?
Mg1 O7 H6 . . 123(3) ?
H5 O7 H6 . . 113(3) ?
Mg2 O8 H7 . . 113.3(18) ?
Mg2 O8 H8 . . 120(2) ?
H7 O8 H8 . . 108(3) ?
Mg2 O9 H9 . . 124(2) ?
Mg2 O9 H10 . . 128(2) ?
H9 O9 H10 . . 104(3) ?
Mg2 O10 H11 . . 120(2) ?
Mg2 O10 H12 . . 124.0(18) ?
H11 O10 H12 . . 112(3) ?
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
Mg1 O5 . 2.0385(15) yes
Mg1 O5 5_665 2.0385(15) ?
Mg1 O6 . 2.0485(15) yes
Mg1 O6 5_665 2.0485(15) ?
Mg1 O7 5_665 2.0601(15) ?
Mg1 O7 . 2.0601(15) yes
Mg2 O9 2_755 2.0409(16) ?
Mg2 O9 . 2.0409(16) yes
Mg2 O10 2_755 2.0491(14) ?
Mg2 O10 . 2.0491(14) yes
Mg2 O8 . 2.0804(16) yes
Mg2 O8 2_755 2.0804(16) ?
S O2 . 1.4638(14) yes
S O4 . 1.4735(14) yes
S O1 . 1.4764(14) yes
S O3 . 1.4814(14) yes
O5 H1 . .82(3) ?
O5 H2 . .78(3) ?
O6 H3 . .78(3) ?
O6 H4 . .83(3) ?
O7 H5 . .79(3) ?
O7 H6 . .80(4) ?
O8 H7 . .77(3) ?
O8 H8 . .82(3) ?
O9 H9 . .79(3) ?
O9 H10 . .75(3) ?
O10 H11 . .80(3) ?
O10 H12 . .83(3) ?
loop_
_geom_hbond_atom_site_label_D
_geom_hbond_atom_site_label_H
_geom_hbond_atom_site_label_A
_geom_hbond_site_symmetry_A
_geom_hbond_distance_DH
_geom_hbond_distance_HA
_geom_hbond_distance_DA
_geom_hbond_angle_DHA
O5 H1 O1 . .82(3) 1.97(3) 2.780(2) 169(3)
O5 H2 O3 3_455 .78(3) 1.98(3) 2.741(2) 165(3)
O6 H3 O3 3_445 .78(3) 1.94(4) 2.720(2) 178(3)
O6 H4 O4 . .83(3) 1.95(3) 2.775(2) 169(3)
O7 H5 O4 3_455 .79(3) 2.06(3) 2.839(2) 168(3)
O7 H6 O3 5_665 .80(4) 2.09(4) 2.874(2) 165(4)
O8 H7 O1 4_655 .77(3) 2.02(3) 2.771(2) 162(3)
O8 H8 O2 2_765 .82(3) 1.86(3) 2.685(2) 174(3)
O9 H9 O2 2_755 .79(3) 1.94(3) 2.725(2) 172(3)
O9 H10 O8 4_645 .75(3) 2.24(3) 2.969(2) 162(3)
O10 H11 O1 . .80(3) 1.99(3) 2.784(2) 168(3)
O10 H12 O4 1_565 .83(3) 1.94(3) 2.765(2) 174(3)
