#------------------------------------------------------------------------------
#$Date: 2017-09-12 16:02:29 +0300 (Tue, 12 Sep 2017) $
#$Revision: 200787 $
#$URL: file:///home/coder/svn-repositories/cod/cif/2/00/31/2003194.cif $
#------------------------------------------------------------------------------
#
# This file is available in the Crystallography Open Database (COD),
# http://www.crystallography.net/
#
# All data on this site have been placed in the public domain by the
# contributors.
#
data_2003194
loop_
_publ_author_name
'Abrahams, Isaac'
'Vordemvenne, Elke'
_publ_section_title
;
 Strontium Dibromide Hexahydrate
;
_journal_coden_ASTM              ACSCEE
_journal_issue                   2
_journal_name_full
;
 Acta Crystallographica, Section C: Crystal Structure Communications
;
_journal_page_first              183
_journal_page_last               185
_journal_paper_doi               10.1107/S0108270194010796
_journal_volume                  51
_journal_year                    1995
_chemical_formula_analytical     ?
_chemical_formula_moiety         ?
_chemical_formula_structural     'Sr Br2 , 6H2 O'
_chemical_formula_sum            'Br2 H12 O6 Sr'
_chemical_formula_weight         355.54
_space_group_IT_number           150
_symmetry_space_group_name_Hall  'P 3 2"'
_symmetry_space_group_name_H-M   'P 3 2 1'
_cell_angle_alpha                90.00
_cell_angle_beta                 90.00
_cell_angle_gamma                120.00
_cell_formula_units_Z            1
_cell_length_a                   8.204(3)
_cell_length_b                   8.204(3)
_cell_length_c                   4.1590(10)
_cell_measurement_reflns_used    25
_cell_measurement_temperature    291(2)
_cell_measurement_theta_max      14
_cell_measurement_theta_min      10
_cell_volume                     242.42(14)
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71069
_exptl_absorpt_coefficient_mu    13.779
_exptl_crystal_colour            white
_exptl_crystal_density_diffrn    2.435
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       prism
_exptl_crystal_size_max          0.40
_exptl_crystal_size_mid          0.13
_exptl_crystal_size_min          0.13
_refine_diff_density_max         0.478
_refine_diff_density_min         -1.318
_refine_ls_abs_structure_details 'Flack H D (1983), Acta Cryst. A39, 876-881'
_refine_ls_abs_structure_Flack   -0.04(6)
_refine_ls_extinction_coef       ?
_refine_ls_extinction_method     none
_refine_ls_shift/esd_max         0.530
_cod_duplicate_entry             2010444
_cod_original_formula_sum        'H12 Br2 O6 Sr'
_cod_database_code               2003194
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-y, x-y, z'
'-x+y, -x, z'
'y, x, -z'
'-x, -x+y, -z'
'x-y, -y, -z'
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
Sr 0.0200(4) 0.0100(2) 0.000 0.0200(4) 0.000 0.0174(5)
Br 0.0282(4) 0.0141(2) 0.000 0.0282(4) 0.000 0.0427(8)
O1 0.018(2) 0.012(2) 0.0020(15) 0.024(3) 0.004(3) 0.044(4)
O2 0.027(3) 0.019(2) -0.003(2) 0.037(4) -0.006(4) 0.042(4)
loop_
_atom_site_label
_atom_site_occupancy
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
Sr 1 0.0000 0.0000 0.0000 0.0191(3)
Br 1 0.3333 0.6667 -0.4405(2) 0.0330(4)
O1 1 0.7874(8) 0.0000 0.5000 0.0282(14)
O2 1 0.3112(9) 0.0000 0.0000 0.034(2)
H1 1 0.0727(121) 0.3903(124) -0.1601(197) 0.024(20)
H2 1 0.3152(140) 0.2360(158) 0.4588(329) 0.079(49)
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_source
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
Sr Sr 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' -1.5307 3.
Br Br 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' -0.2901 2.
H H 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' 0.0000 0.000
O O 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' 0.0106 0.006
