Hexaaquadibromidoeuropium(III) bromide, [EuBr~2~(H~2~O)~6~]Br
Hoch, Constantin; Simon, Arndt; Acta Crystallographica Section E 64 (2008) i35–; doi:10.1107/S1600536808014359

data_2218477
_publ_section_title
;
 Hexaaquadibromidoeuropium(III) bromide, [EuBr~2~(H~2~O)~6~]Br
;
_journal_coeditor_code           MG2051
_journal_issue                   6
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              i35
_journal_paper_doi               10.1107/S1600536808014359
_journal_volume                  64
_journal_year                    2008
_chemical_formula_iupac          '[Eu Br2 (H2 O)6] Br'
_chemical_formula_moiety         'Br2 Eu H12 O6 +, Br -'
_chemical_formula_sum            'Br3 Eu H12 O6'
_chemical_formula_weight         499.79
_chemical_name_common
;
Europium(III) bromide hexahydrate
;
_chemical_name_systematic
;
Hexaaquadibromidoeuropium(III) bromide
;
_space_group_IT_number           13
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2yc'
_symmetry_space_group_name_H-M   'P 1 2/c 1'
_atom_sites_solution_hydrogens   difmap
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_cell_angle_alpha                90.00
_cell_angle_beta                 127.077(5)
_cell_angle_gamma                90.00
_cell_formula_units_Z            2
_cell_length_a                   8.1672(7)
_cell_length_b                   6.7538(4)
_cell_length_c                   12.5451(10)
_cell_measurement_reflns_used    10367
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      32.13
_cell_measurement_theta_min      3.02
_cell_volume                     552.08(8)
_computing_cell_refinement       'X-AREA (Stoe & Cie, 2006)'
_computing_data_collection       'X-AREA (Stoe & Cie, 2006)'
_computing_data_reduction        'X-AREA (Stoe & Cie, 2006)'
_computing_molecular_graphics    'DRAWXTL (Finger <i>et al.</i>,  2007)'
_computing_publication_material  'PLATON (Spek, 2003)'
_computing_structure_refinement  'SHELXL97 (Sheldrick, 2008)'
_computing_structure_solution    'SHELXS97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 1.000
_diffrn_measurement_device_type  'Stoe IPDSII'
_diffrn_measurement_method
;
\w scans (in two runs with \f~1~ = 0\% and \f~2~ = 90\%)
;
_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  0.0666
_diffrn_reflns_av_sigmaI/netI    0.0367
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_k_max       9
_diffrn_reflns_limit_k_min       -9
_diffrn_reflns_limit_l_max       17
_diffrn_reflns_limit_l_min       -17
_diffrn_reflns_number            10921
_diffrn_reflns_theta_full        30.00
_diffrn_reflns_theta_max         30.00
_diffrn_reflns_theta_min         3.02
_exptl_absorpt_coefficient_mu    16.520
_exptl_absorpt_correction_T_max  0.1547
_exptl_absorpt_correction_T_min  0.0654
_exptl_absorpt_correction_type   numerical
_exptl_absorpt_process_details
;
[X-RED (Stoe & Cie, 2001) and X-SHAPE (Stoe & Cie, 1999)]
;
_exptl_crystal_colour            'clear colourless'
_exptl_crystal_density_diffrn    3.006
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       'irregular polyhedron'
_exptl_crystal_F_000             456
_exptl_crystal_size_max          0.25
_exptl_crystal_size_mid          0.24
_exptl_crystal_size_min          0.18
_refine_diff_density_max         1.140
_refine_diff_density_min         -1.103
_refine_ls_extinction_coef       0.0409(10)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc^2^\l^3^/sin(2\q)]^-1/4^
_refine_ls_extinction_method     'SHELXL97 (Sheldrick, 2008)'
_refine_ls_goodness_of_fit_ref   1.111
_refine_ls_hydrogen_treatment    refall
_refine_ls_matrix_type           full
_refine_ls_number_parameters     72
_refine_ls_number_reflns         1613
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.111
_refine_ls_R_factor_all          0.0378
_refine_ls_R_factor_gt           0.0281
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0169P)^2^] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0471
_refine_ls_wR_factor_ref         0.0488
_reflns_number_gt                1397
_reflns_number_total             1613
_reflns_threshold_expression     I>2s(I)
_cod_data_source_file            mg2051.cif
_cod_data_source_block           I
_cod_original_sg_symbol_H-M      'P 2/c'
_cod_database_code               2218477
_cod_database_fobs_code          2218477