Redetermination of [EuCl~2~(H~2~O)~6~]Cl
Tambornino, Frank; Bielec, Philipp; Hoch, Constantin; Acta Crystallographica Section E 70 (2014) i27–; doi:10.1107/S1600536814010307

data_2239529
_publ_section_title
;
 Redetermination of [EuCl~2~(H~2~O)~6~]Cl
;
_journal_coeditor_code           WM5012
_journal_issue                   6
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              i27
_journal_paper_doi               10.1107/S1600536814010307
_journal_volume                  70
_journal_year                    2014
_chemical_formula_iupac          '[Eu Cl2 (H2 O)6] Cl'
_chemical_formula_moiety         'H12 Cl2 Eu O6 +, Cl -'
_chemical_formula_sum            'Cl3 Eu H12 O6'
_chemical_formula_weight         366.41
_chemical_name_common
;
Europium(III) chloride hexahydrate
;
_chemical_name_systematic
;
Hexaaquadichloridoeuropium(III) chloride
;
_space_group_IT_number           13
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2yac'
_symmetry_space_group_name_H-M   'P 1 2/n 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_cell_angle_alpha                90.00
_cell_angle_beta                 93.653(13)
_cell_angle_gamma                90.00
_cell_formula_units_Z            2
_cell_length_a                   9.6438(12)
_cell_length_b                   6.5322(10)
_cell_length_c                   7.929(3)
_cell_measurement_reflns_used    13548
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      25.5
_cell_volume                     498.5(2)
_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    'DIAMOND (Crystal Impact, 2007)'
_computing_publication_material  'SHELXL97 (Sheldrick, 2008)'
_computing_structure_refinement  'SHELXL97 (Sheldrick, 2008)'
_computing_structure_solution    'SHELXS97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full 0.932
_diffrn_measured_fraction_theta_max 0.932
_diffrn_measurement_device_type  'Stoe IPDS I'
_diffrn_measurement_method       '\f scan'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           AgK\a
_diffrn_radiation_wavelength     0.56083
_diffrn_reflns_av_R_equivalents  0.0425
_diffrn_reflns_av_sigmaI/netI    0.0198
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_k_max       10
_diffrn_reflns_limit_k_min       -10
_diffrn_reflns_limit_l_max       11
_diffrn_reflns_limit_l_min       -11
_diffrn_reflns_number            13401
_diffrn_reflns_theta_full        25.50
_diffrn_reflns_theta_max         25.50
_diffrn_reflns_theta_min         2.97
_exptl_absorpt_coefficient_mu    3.743
_exptl_absorpt_correction_T_max  0.5095
_exptl_absorpt_correction_T_min  0.4251
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(<i>MulScanAbs</i> in PLATON; Spek, 2009)'
_exptl_crystal_colour            'clear colourless'
_exptl_crystal_density_diffrn    2.441
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       'stretched cuboid'
_exptl_crystal_F_000             348
_exptl_crystal_size_max          0.23
_exptl_crystal_size_mid          0.20
_exptl_crystal_size_min          0.18
_refine_diff_density_max         0.633
_refine_diff_density_min         -0.773
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.025
_refine_ls_hydrogen_treatment    refall
_refine_ls_matrix_type           full
_refine_ls_number_parameters     66
_refine_ls_number_reflns         1762
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.025
_refine_ls_R_factor_all          0.0180
_refine_ls_R_factor_gt           0.0150
_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^)+(0.0150P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0318
_refine_ls_wR_factor_ref         0.0323
_reflns_number_gt                1653
_reflns_number_total             1762
_reflns_threshold_expression     I>2sigma(I)
_cod_data_source_file            wm5012sup1.cf
_cod_data_source_block           I
_cod_original_cell_volume        498.4(2)
_cod_original_sg_symbol_H-M      'P 2/n'
_cod_database_code               2239529
_cod_database_fobs_code          2239529