Structures of CsEuBr~3~ and its degradation product Cs~2~EuBr~5~·10H~2~O
Ehrenberg, Helmut; Fuess, Hartmut; Hesse, Sabine; Zimmermann, Joerg; von Seggern, Heinz; Knapp, Michael; Acta Crystallographica Section B 63 (2007) 201–204; doi:10.1107/S0108768106049032

data_2102807
_publ_section_title
;
 Structures of CsEuBr~3~ and its degradation product
 Cs~2~EuBr~5~&#x00B7;10H~2~O
;
_journal_coeditor_code           WS5050
_journal_date_accepted           2006-11-16
_journal_date_recd_electronic    2006-05-17
_journal_issue                   2
_journal_name_full               'Acta Crystallographica Section B'
_journal_page_first              201
_journal_page_last               204
_journal_paper_category          FA
_journal_paper_doi               10.1107/S0108768106049032
_journal_volume                  63
_journal_year                    2007
_chemical_formula_sum            'Br5 Cs2 Eu H20 O10'
_chemical_formula_weight         997.49
_space_group_IT_number           57
_symmetry_cell_setting           orthorhombic
_symmetry_space_group_name_Hall  '-P 2c 2b'
_symmetry_space_group_name_H-M   'P b c m'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                90.00
_cell_angle_beta                 90.00
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   8.047(2)
_cell_length_b                   13.998(3)
_cell_length_c                   19.558(2)
_cell_measurement_reflns_used    2592
_cell_measurement_temperature    299(2)
_cell_measurement_theta_max      26.06
_cell_measurement_theta_min      2.08
_cell_volume                     2203.1(8)
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      299(2)
_diffrn_measured_fraction_theta_full 0.937
_diffrn_measured_fraction_theta_max 0.937
_diffrn_measurement_device_type  'Oxford Diffraction Xcalibur (TM)'
_diffrn_measurement_method
'Rotation method data acquisition using \p scans'
_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  0.0750
_diffrn_reflns_av_sigmaI/netI    0.1136
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_h_min       -9
_diffrn_reflns_limit_k_max       18
_diffrn_reflns_limit_k_min       -17
_diffrn_reflns_limit_l_max       20
_diffrn_reflns_limit_l_min       -25
_diffrn_reflns_number            9144
_diffrn_reflns_theta_full        27.66
_diffrn_reflns_theta_max         27.66
_diffrn_reflns_theta_min         2.91
_exptl_absorpt_coefficient_mu    15.197
_exptl_absorpt_correction_T_max  0.610
_exptl_absorpt_correction_T_min  0.456
_exptl_absorpt_correction_type   multi-scan
_exptl_crystal_colour            'colourless, transparent'
_exptl_crystal_density_diffrn    3.007
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prism
_exptl_crystal_F_000             1792
_exptl_crystal_size_max          0.065
_exptl_crystal_size_mid          0.050
_exptl_crystal_size_min          0.050
_refine_diff_density_max         1.424
_refine_diff_density_min         -1.074
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.928
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     89
_refine_ls_number_reflns         2488
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      0.928
_refine_ls_R_factor_all          0.1504
_refine_ls_R_factor_gt           0.0542
_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^)+(0.0422P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0795
_refine_ls_wR_factor_ref         0.0978
_reflns_number_gt                1231
_reflns_number_total             2488
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ws5050.cif
_cod_data_source_block           k1masc
_cod_depositor_comments
;
 Marking attached hydrogen atoms.

 Antanas Vaitkus,
 2017-11-23
;
_cod_original_sg_symbol_H-M      Pbcm
_cod_original_formula_sum        'H20 Br5 Cs2 Eu O10'
_cod_database_code               2102807