The first structural characterization of a rare earth ethanesulfonate
Wallus, Sarah; Frank, Walter; Acta Crystallographica Section C 64 (2008) m384–m386; doi:10.1107/S0108270108033180

data_2016834
_publ_section_title
;
 The first structural characterization of a rare earth ethanesulfonate
;
_journal_coeditor_code           GG3175
_journal_issue                   11
_journal_name_full               'Acta Crystallographica Section C'
_journal_page_first              m384
_journal_page_last               m386
_journal_paper_doi               10.1107/S0108270108033180
_journal_volume                  64
_journal_year                    2008
_chemical_formula_iupac          '[Eu (C2 H5 S O3)3 (H2 O)3]'
_chemical_formula_moiety         'C6 H21 Eu O12 S3'
_chemical_formula_sum            'C6 H21 Eu O12 S3'
_chemical_formula_weight         533.41
_chemical_name_common            'europium ethanesulfonate trihydrate'
_chemical_name_systematic
;catena-poly[[triaquabis(ethanesulfonato-\kO)europium(III)]-\m-ethanesulfonato-
\k^2^O:O']
;
_space_group_IT_number           15
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-I 2ya'
_symmetry_space_group_name_H-M   'I 1 2/a 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                90
_cell_angle_beta                 111.328(9)
_cell_angle_gamma                90
_cell_formula_units_Z            8
_cell_length_a                   24.323(2)
_cell_length_b                   5.4408(4)
_cell_length_c                   27.066(2)
_cell_measurement_reflns_used    7998
_cell_measurement_temperature    233(2)
_cell_measurement_theta_max      26.05
_cell_measurement_theta_min      2.8
_cell_volume                     3336.5(5)
_computing_cell_refinement       'IPDS Software (Stoe & Cie, 2000)'
_computing_data_collection       'IPDS Software (Stoe & Cie, 2000)'
_computing_data_reduction        'IPDS Software (Stoe & Cie, 2000)'
_computing_molecular_graphics    'DIAMOND (Brandenburg, 2006)'
_computing_publication_material
'SHELXL97 (Sheldrick, 2008) and enCIFer (Allen <i>et al.</i>,  2004)'
_computing_structure_refinement  'SHELXL97 (Sheldrick, 2008)'
_computing_structure_solution    'SHELXS97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      233(2)
_diffrn_detector_area_resol_mean 6.67
_diffrn_measured_fraction_theta_full 0.984
_diffrn_measured_fraction_theta_max 0.984
_diffrn_measurement_device_type  'Stoe IPDS'
_diffrn_measurement_method       \f
_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  0.0848
_diffrn_reflns_av_sigmaI/netI    0.0387
_diffrn_reflns_limit_h_max       29
_diffrn_reflns_limit_h_min       -29
_diffrn_reflns_limit_k_max       6
_diffrn_reflns_limit_k_min       -6
_diffrn_reflns_limit_l_max       33
_diffrn_reflns_limit_l_min       -33
_diffrn_reflns_number            22872
_diffrn_reflns_theta_full        26.13
_diffrn_reflns_theta_max         26.13
_diffrn_reflns_theta_min         2.82
_diffrn_standards_decay_%        0.000
_exptl_absorpt_coefficient_mu    4.188
_exptl_absorpt_correction_T_max  0.672
_exptl_absorpt_correction_T_min  0.578
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(SADABS; Sheldrick, 1997)'
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    2.124
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       needle
_exptl_crystal_F_000             2112
_exptl_crystal_size_max          0.572
_exptl_crystal_size_mid          0.104
_exptl_crystal_size_min          0.095
_refine_diff_density_max         1.161
_refine_diff_density_min         -1.194
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.219
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     216
_refine_ls_number_reflns         3282
_refine_ls_number_restraints     3
_refine_ls_restrained_S_all      1.220
_refine_ls_R_factor_all          0.0253
_refine_ls_R_factor_gt           0.0214
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0275P)^2^] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0495
_refine_ls_wR_factor_ref         0.0498
_reflns_number_gt                2788
_reflns_number_total             3282
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            gg3175.cif
_cod_data_source_block           I
_cod_original_sg_symbol_H-M      'I 2/a'
_cod_database_code               2016834
_cod_database_fobs_code          2016834