#------------------------------------------------------------------------------
#$Date: 2016-02-20 00:18:51 +0200 (Sat, 20 Feb 2016) $
#$Revision: 176760 $
#$URL: svn://www.crystallography.net/cod/cif/2/01/92/2019275.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_2019275
loop_
_publ_author_name
'Hennings, Erik'
'Schmidt, Horst'
'Voigt, Wolfgang'
_publ_section_title
;
 Crystal structures of hydrates of simple inorganic salts. I. Water-rich
 magnesium halide hydrates MgCl₂·8H₂O, MgCl₂·12H₂O,
 MgBr₂·6H₂O, MgBr₂·9H₂O, MgI₂·8H₂O and
 MgI₂·9H₂O
;
_journal_coeditor_code           QS3030
_journal_issue                   11
_journal_name_full               'Acta Crystallographica Section C'
_journal_page_first              1292
_journal_page_last               1300
_journal_paper_doi               10.1107/S0108270113028138
_journal_volume                  69
_journal_year                    2013
_chemical_formula_iupac          'Mg I2 , 8H2 O'
_chemical_formula_moiety         'Mg I2, 8(H2 O)'
_chemical_formula_sum            'H16 I2 Mg O8'
_chemical_formula_weight         422.24
_chemical_name_common            'magnesium iodide octahydrate'
_chemical_name_systematic
;
Magnesium diiodide octahydrate
;
_space_group_crystal_system      orthorhombic
_space_group_IT_number           64
_space_group_name_Hall           '-C 2ac 2'
_space_group_name_H-M_alt        'C m c a'
_symmetry_space_group_name_Hall  '-C 2ac 2'
_symmetry_space_group_name_H-M   'C m c a'
_atom_sites_solution_hydrogens   difmap
_audit_creation_method           SHELXL-2012
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   8.5256(7)
_cell_length_b                   15.6980(17)
_cell_length_c                   9.8671(12)
_cell_measurement_reflns_used    5956
_cell_measurement_temperature    200
_cell_measurement_theta_max      29.54
_cell_measurement_theta_min      2.05
_cell_volume                     1320.6(2)
_computing_cell_refinement       'X-AREA (Stoe & Cie, 2009)'
_computing_data_collection       'X-AREA (Stoe & Cie, 2009)'
_computing_data_reduction        'X-RED (Stoe & Cie, 2009)'
_computing_molecular_graphics    'DIAMOND (Brandenburg, 2006)'
_computing_publication_material  'publCIF (Westrip, 2010)'
_computing_structure_refinement  'SHELXL2012 (Sheldrick, 2008)'
_computing_structure_solution    'SHELXS97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      200
_diffrn_detector_area_resol_mean 6.67
_diffrn_measured_fraction_theta_full 0.997
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measurement_device_type  'Stoe IPDS 2'
_diffrn_measurement_method       'rotation method'
_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  0.0000
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       0
_diffrn_reflns_limit_k_max       21
_diffrn_reflns_limit_k_min       0
_diffrn_reflns_limit_l_max       13
_diffrn_reflns_limit_l_min       0
_diffrn_reflns_number            951
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         29.109
_diffrn_reflns_theta_min         2.595
_exptl_absorpt_coefficient_mu    4.815
_exptl_absorpt_correction_type   none
_exptl_crystal_density_diffrn    2.124
_exptl_crystal_F_000             792
_refine_diff_density_max         0.804
_refine_diff_density_min         -0.776
_refine_ls_extinction_coef       0.0015(2)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc²λ³/sin(2θ)]^-1/4^
_refine_ls_extinction_method     'SHELXL2012 (Sheldrick, 2008)'
_refine_ls_goodness_of_fit_ref   1.022
_refine_ls_hydrogen_treatment    refall
_refine_ls_matrix_type           full
_refine_ls_number_parameters     52
_refine_ls_number_reflns         950
_refine_ls_number_restraints     6
_refine_ls_restrained_S_all      1.019
_refine_ls_R_factor_all          0.0257
_refine_ls_R_factor_gt           0.0224
_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/[σ²(Fo²)+(0.0414P)²] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0520
_refine_ls_wR_factor_ref         0.0531
_reflns_number_gt                840
_reflns_number_total             950
_reflns_threshold_expression     I>2σ(I)
_cod_data_source_file            qs3030.cif
_cod_data_source_block           MgI2_8H2O
_cod_original_sg_symbol_Hall     '-C 2bc 2'
_cod_database_code               2019275
#BEGIN Tags that were not found in dictionaries:
_shelx_space_group_comment
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;
_shelxl_version_number           .000002012
#END Tags that were not found in dictionaries
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, -y+1/2, z+1/2'
'x, -y, -z'
'-x, y+1/2, -z+1/2'
'x+1/2, y+1/2, z'
'-x+1/2, -y+1, z+1/2'
'x+1/2, -y+1/2, -z'
'-x+1/2, y+1, -z+1/2'
'-x, -y, -z'
'x, y-1/2, -z-1/2'
'-x, y, z'
'x, -y-1/2, z-1/2'
'-x+1/2, -y+1/2, -z'
'x+1/2, y, -z-1/2'
'-x+1/2, y+1/2, z'
'x+1/2, -y, 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_U_iso_or_equiv
_atom_site_adp_type
_atom_site_calc_flag
_atom_site_occupancy
I I1 0.5000 0.17679(2) 0.06211(2) 0.03450(11) Uani d 1
O O1 0.5000 0.11795(17) 0.4101(3) 0.0408(6) Uani d 1
O O2 0.2500 0.15995(18) 0.7500 0.0454(6) Uani d 1
O O3 0.7425(3) 0.0000 0.5000 0.0418(6) Uani d 1
Mg Mg1 0.5000 0.0000 0.5000 0.0278(3) Uani d 1
O O4 0.5000 0.05475(16) 0.6877(3) 0.0380(5) Uani d 1
H H1A 0.5000 0.126(3) 0.3260(13) 0.068(16) Uiso d 1
H H1B 0.5000 0.1673(11) 0.443(3) 0.029(11) Uiso d 1
H H4A 0.577(3) 0.0843(19) 0.711(4) 0.072(13) Uiso d 1
H H2A 0.260(7) 0.195(2) 0.813(3) 0.11(2) Uiso d 1
H H3A 0.792(5) 0.042(2) 0.470(5) 0.102(16) Uiso d 1
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
Mg Mg 0.0486 0.0363 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
I I -0.4742 1.8119 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 '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
O4 Mg1 O4 . 9_656 180.0
O4 Mg1 O1 . 9_656 89.31(10)
O4 Mg1 O1 9_656 9_656 90.69(10)
O4 Mg1 O1 . . 90.69(10)
O4 Mg1 O1 9_656 . 89.31(10)
O1 Mg1 O1 9_656 . 180.0
O4 Mg1 O3 . . 90.0
O4 Mg1 O3 9_656 . 90.0
O1 Mg1 O3 9_656 . 90.0
O1 Mg1 O3 . . 90.0
O4 Mg1 O3 . 9_656 90.0
O4 Mg1 O3 9_656 9_656 90.0
O1 Mg1 O3 9_656 9_656 90.0
O1 Mg1 O3 . 9_656 90.0
O3 Mg1 O3 . 9_656 180.0
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_site_symmetry_2
_geom_bond_distance
O1 Mg1 . 2.053(3)
O3 Mg1 . 2.067(2)
Mg1 O4 . 2.042(3)
Mg1 O4 9_656 2.042(3)
Mg1 O1 9_656 2.053(3)
Mg1 O3 9_656 2.067(2)
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
O3 H3A I1 14_556 0.841(10) 2.775(17) 3.5913(15) 164(5)
O2 H2A I1 13_556 0.837(10) 3.24(5) 3.8142(19) 128(5)
O2 H2A I1 1_556 0.837(10) 3.21(5) 3.7546(4) 125(4)
O4 H4A O2 14_557 0.836(10) 1.932(11) 2.766(2) 174(4)
O1 H1B I1 2_655 0.838(10) 2.717(11) 3.554(3) 177(3)
O1 H1A I1 . 0.839(10) 2.725(14) 3.556(3) 171(5)
