#------------------------------------------------------------------------------
#$Date: 2016-02-20 00:18:51 +0200 (Sat, 20 Feb 2016) $
#$Revision: 176760 $
#$URL: svn://www.crystallography.net/cod/cif/2/01/92/2019271.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_2019271
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 Br2 , 9H2 O'
_chemical_formula_moiety         'Mg Br2, 9(H2 O)'
_chemical_formula_sum            'Br2 H18 Mg O9'
_chemical_formula_weight         346.25
_chemical_name_common            'magnesium bromide nonahydrate'
_chemical_name_systematic
;
Magnesium dibromide nonahydrate
;
_space_group_crystal_system      monoclinic
_space_group_IT_number           15
_space_group_name_Hall           '-C 2yc'
_space_group_name_H-M_alt        'C 1 2/c 1'
_symmetry_space_group_name_Hall  '-C 2yc'
_symmetry_space_group_name_H-M   'C 1 2/c 1'
_atom_sites_solution_hydrogens   difmap
_audit_creation_method           SHELXL-2012
_cell_angle_alpha                90
_cell_angle_beta                 92.04(3)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   11.835(4)
_cell_length_b                   6.4341(14)
_cell_length_c                   16.290(4)
_cell_measurement_reflns_used    12091
_cell_measurement_temperature    200
_cell_measurement_theta_max      29.63
_cell_measurement_theta_min      2.37
_cell_volume                     1239.7(6)
_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 0.999
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measurement_device_type  'Stoe IPDS 2'
_diffrn_measurement_method       'rotation method'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0868
_diffrn_reflns_av_sigmaI/netI    0.0123
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_k_max       7
_diffrn_reflns_limit_k_min       -7
_diffrn_reflns_limit_l_max       19
_diffrn_reflns_limit_l_min       -19
_diffrn_reflns_number            1088
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         24.987
_diffrn_reflns_theta_min         2.502
_exptl_absorpt_coefficient_mu    6.605
_exptl_absorpt_correction_T_max  0.1939
_exptl_absorpt_correction_T_min  0.0929
_exptl_absorpt_correction_type   integration
_exptl_absorpt_process_details   '(Coppens, 1970)'
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.855
_exptl_crystal_F_000             688
_exptl_crystal_size_max          0.3855
_exptl_crystal_size_mid          0.317
_exptl_crystal_size_min          0.2485
_refine_diff_density_max         0.639
_refine_diff_density_min         -0.959
_refine_ls_extinction_coef       0.0030(4)
_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   1.039
_refine_ls_hydrogen_treatment    refxyz
_refine_ls_matrix_type           full
_refine_ls_number_parameters     85
_refine_ls_number_reflns         1088
_refine_ls_number_restraints     13
_refine_ls_restrained_S_all      1.034
_refine_ls_R_factor_all          0.0336
_refine_ls_R_factor_gt           0.0293
_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)+(0.0547P)²] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0709
_refine_ls_wR_factor_ref         0.0718
_reflns_number_gt                938
_reflns_number_total             1088
_reflns_threshold_expression     I>2σ(I)
_cod_data_source_file            qs3030.cif
_cod_data_source_block           MgBr2_9H2O
_cod_database_code               2019271
#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, -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_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
Br Br1 0.18095(3) 0.01876(5) 0.32410(2) 0.02809(18) Uani d 1
Mg Mg1 1.0000 0.5000 0.5000 0.0175(3) Uani d 1
O O1 0.9988(2) 0.2099(3) 0.55139(14) 0.0300(5) Uani d 1
O O2 0.8290(2) 0.5058(4) 0.49641(15) 0.0332(6) Uani d 1
O O3 1.0056(2) 0.6292(3) 0.61873(13) 0.0265(5) Uani d 1
O O4 0.6769(2) 0.4782(4) 0.61754(16) 0.0336(6) Uani d 1
O O5 1.0000 0.3546(5) 0.7500 0.0344(8) Uani d 1
H H2A 0.786(3) 0.508(6) 0.5357(18) 0.041 Uiso d 1
H H2B 0.790(3) 0.513(6) 0.4528(16) 0.041 Uiso d 1
H H4A 0.691(4) 0.521(6) 0.6654(11) 0.041 Uiso d 1
H H3A 1.015(4) 0.549(5) 0.6598(16) 0.041 Uiso d 1
H H1B 1.058(2) 0.157(6) 0.573(2) 0.041 Uiso d 1
H H3B 0.956(3) 0.712(5) 0.636(2) 0.041 Uiso d 1
H H5A 0.943(2) 0.284(5) 0.734(2) 0.041 Uiso d 1
H H1A 0.942(2) 0.162(6) 0.575(2) 0.041 Uiso d 1
H H4B 0.646(3) 0.362(3) 0.623(2) 0.041 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'
Br Br -0.2901 2.4595 '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
O2 Mg1 O2 . 5_766 180.0
O2 Mg1 O1 . 5_766 89.59(10)
O2 Mg1 O1 5_766 5_766 90.41(10)
O2 Mg1 O1 . . 90.41(10)
O2 Mg1 O1 5_766 . 89.58(10)
O1 Mg1 O1 5_766 . 180.0
O2 Mg1 O3 . . 91.03(10)
O2 Mg1 O3 5_766 . 88.97(10)
O1 Mg1 O3 5_766 . 90.88(9)
O1 Mg1 O3 . . 89.12(9)
O2 Mg1 O3 . 5_766 88.97(10)
O2 Mg1 O3 5_766 5_766 91.03(10)
O1 Mg1 O3 5_766 5_766 89.12(9)
O1 Mg1 O3 . 5_766 90.88(9)
O3 Mg1 O3 . 5_766 180.0
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_site_symmetry_2
_geom_bond_distance
Mg1 O2 . 2.023(3)
Mg1 O2 5_766 2.023(3)
Mg1 O1 5_766 2.046(2)
Mg1 O1 . 2.046(2)
Mg1 O3 . 2.104(2)
Mg1 O3 5_766 2.104(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
O4 H4B O3 3_445 0.840(10) 2.236(19) 3.026(4) 157(4)
O1 H1A Br1 5_656 0.844(10) 2.520(16) 3.334(2) 162(4)
O5 H5A Br1 5_656 0.845(10) 2.598(16) 3.410(2) 162(4)
O3 H3B Br1 5_666 0.847(10) 2.476(11) 3.319(2) 174(4)
O1 H1B O4 3_545 0.845(10) 1.939(14) 2.769(4) 167(4)
O3 H3A O5 . 0.847(10) 1.943(14) 2.776(3) 167(4)
O4 H4A Br1 8_556 0.837(10) 2.61(2) 3.364(3) 151(4)
O2 H2B Br1 3 0.837(10) 2.420(11) 3.256(3) 177(4)
O2 H2A O4 . 0.835(10) 1.894(12) 2.723(4) 171(4)
O4 H4B O3 3_445 0.840(10) 2.236(19) 3.026(4) 157(4)
O1 H1A Br1 5_656 0.844(10) 2.520(16) 3.334(2) 162(4)
O5 H5A Br1 5_656 0.845(10) 2.598(16) 3.410(2) 162(4)
O3 H3B Br1 5_666 0.847(10) 2.476(11) 3.319(2) 174(4)
O1 H1B O4 3_545 0.845(10) 1.939(14) 2.769(4) 167(4)
O3 H3A O5 . 0.847(10) 1.943(14) 2.776(3) 167(4)
O4 H4A Br1 8_556 0.837(10) 2.61(2) 3.364(3) 151(4)
O2 H2B Br1 3 0.837(10) 2.420(11) 3.256(3) 177(4)
O2 H2A O4 . 0.835(10) 1.894(12) 2.723(4) 171(4)
O4 H4B O3 3_445 0.840(10) 2.236(19) 3.026(4) 157(4)
O1 H1A Br1 5_656 0.844(10) 2.520(16) 3.334(2) 162(4)
O5 H5A Br1 5_656 0.845(10) 2.598(16) 3.410(2) 162(4)
O3 H3B Br1 5_666 0.847(10) 2.476(11) 3.319(2) 174(4)
O1 H1B O4 3_545 0.845(10) 1.939(14) 2.769(4) 167(4)
O3 H3A O5 . 0.847(10) 1.943(14) 2.776(3) 167(4)
O4 H4A Br1 8_556 0.837(10) 2.61(2) 3.364(3) 151(4)
O2 H2B Br1 3 0.837(10) 2.420(11) 3.256(3) 177(4)
O2 H2A O4 . 0.835(10) 1.894(12) 2.723(4) 171(4)
O2 H2A O4 . 0.835(10) 1.894(12) 2.723(4) 171(4)
O2 H2B Br1 3 0.837(10) 2.420(11) 3.256(3) 177(4)
O4 H4A Br1 8_556 0.837(10) 2.61(2) 3.364(3) 151(4)
O3 H3A O5 . 0.847(10) 1.943(14) 2.776(3) 167(4)
O1 H1B O4 3_545 0.845(10) 1.939(14) 2.769(4) 167(4)
O3 H3B Br1 5_666 0.847(10) 2.476(11) 3.319(2) 174(4)
O5 H5A Br1 5_656 0.845(10) 2.598(16) 3.410(2) 162(4)
O1 H1A Br1 5_656 0.844(10) 2.520(16) 3.334(2) 162(4)
O4 H4B O3 3_445 0.840(10) 2.236(19) 3.026(4) 157(4)
O2 H2A O4 . 0.835(10) 1.894(12) 2.723(4) 171(4)
O2 H2B Br1 3 0.837(10) 2.420(11) 3.256(3) 177(4)
O4 H4A Br1 8_556 0.837(10) 2.61(2) 3.364(3) 151(4)
O3 H3A O5 . 0.847(10) 1.943(14) 2.776(3) 167(4)
O1 H1B O4 3_545 0.845(10) 1.939(14) 2.769(4) 167(4)
O3 H3B Br1 5_666 0.847(10) 2.476(11) 3.319(2) 174(4)
O5 H5A Br1 5_656 0.845(10) 2.598(16) 3.410(2) 162(4)
O1 H1A Br1 5_656 0.844(10) 2.520(16) 3.334(2) 162(4)
O4 H4B O3 3_445 0.840(10) 2.236(19) 3.026(4) 157(4)
O2 H2A O4 . 0.835(10) 1.894(12) 2.723(4) 171(4)
O2 H2B Br1 3 0.837(10) 2.420(11) 3.256(3) 177(4)
O4 H4A Br1 8_556 0.837(10) 2.61(2) 3.364(3) 151(4)
O3 H3A O5 . 0.847(10) 1.943(14) 2.776(3) 167(4)
O1 H1B O4 3_545 0.845(10) 1.939(14) 2.769(4) 167(4)
O3 H3B Br1 5_666 0.847(10) 2.476(11) 3.319(2) 174(4)
O5 H5A Br1 5_656 0.845(10) 2.598(16) 3.410(2) 162(4)
O1 H1A Br1 5_656 0.844(10) 2.520(16) 3.334(2) 162(4)
O4 H4B O3 3_445 0.840(10) 2.236(19) 3.026(4) 157(4)
O2 H2A O4 . 0.835(10) 1.894(12) 2.723(4) 171(4)
O2 H2B Br1 3 0.837(10) 2.420(11) 3.256(3) 177(4)
O4 H4A Br1 8_556 0.837(10) 2.61(2) 3.364(3) 151(4)
O3 H3A O5 . 0.847(10) 1.943(14) 2.776(3) 167(4)
O1 H1B O4 3_545 0.845(10) 1.939(14) 2.769(4) 167(4)
O3 H3B Br1 5_666 0.847(10) 2.476(11) 3.319(2) 174(4)
O5 H5A Br1 5_656 0.845(10) 2.598(16) 3.410(2) 162(4)
O1 H1A Br1 5_656 0.844(10) 2.520(16) 3.334(2) 162(4)
O4 H4B O3 3_445 0.840(10) 2.236(19) 3.026(4) 157(4)
