Erbium hydroxide ethanedisulfonate: a cationic layered material with organic anion exchange capability.
Sergo, Kevin M.; Han, Cari S.; Bresler, Marc R.; Citrak, Susan C.; Abdollahian, Yashar; Fei, Honghan; Oliver, Scott R. J.; Inorganic chemistry 54 (2015) 3883–3888; doi:10.1021/acs.inorgchem.5b00073

data_4346029
_publ_section_title
;
 Erbium hydroxide ethanedisulfonate: a cationic layered material with
 organic anion exchange capability.
;
_journal_issue                   8
_journal_name_full               'Inorganic chemistry'
_journal_page_first              3883
_journal_page_last               3888
_journal_paper_doi               10.1021/acs.inorgchem.5b00073
_journal_volume                  54
_journal_year                    2015
_chemical_formula_sum            'C28 H56 Er48 O244 S28'
_chemical_formula_weight         13223.17
_space_group_IT_number           14
_space_group_name_Hall           '-P 2ybc'
_space_group_name_H-M_alt        'P 1 21/c 1'
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_H-M   'P 1 21/c 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                90.00
_cell_angle_beta                 100.04
_cell_angle_gamma                90.00
_cell_formula_units_Z            1
_cell_length_a                   14.0296(4)
_cell_length_b                   23.8117(7)
_cell_length_c                   18.3099(5)
_cell_measurement_reflns_used    7630
_cell_measurement_temperature    296(2)
_cell_measurement_theta_max      50.33
_cell_measurement_theta_min      4.364
_cell_volume                     6023.1(3)
_computing_cell_refinement       'Bruker SAINT v7.34'
_computing_data_collection       'Bruker APEX-II v2.1-4'
_computing_data_reduction        'Bruker SAINT v7.34'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 2008)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      296(2)
_diffrn_detector_area_resol_mean 83.33
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measurement_device_type  'Bruker APEX-II'
_diffrn_measurement_method       \w/2\q-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  0.0652
_diffrn_reflns_av_sigmaI/netI    0.0489
_diffrn_reflns_limit_h_max       16
_diffrn_reflns_limit_h_min       -16
_diffrn_reflns_limit_k_max       28
_diffrn_reflns_limit_k_min       -28
_diffrn_reflns_limit_l_max       21
_diffrn_reflns_limit_l_min       -21
_diffrn_reflns_number            52120
_diffrn_reflns_theta_full        24.71
_diffrn_reflns_theta_max         24.71
_diffrn_reflns_theta_min         1.90
_exptl_absorpt_coefficient_mu    16.882
_exptl_absorpt_correction_T_max  0.7452
_exptl_absorpt_correction_T_min  0.4476
_exptl_absorpt_correction_type   empirical
_exptl_absorpt_process_details   SADABS
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    3.646
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       blade
_exptl_crystal_F_000             5886
_exptl_crystal_size_max          0.125
_exptl_crystal_size_mid          0.055
_exptl_crystal_size_min          0.045
_refine_diff_density_max         1.424
_refine_diff_density_min         -1.305
_refine_diff_density_rms         0.282
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.030
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     776
_refine_ls_number_reflns         10277
_refine_ls_number_restraints     18
_refine_ls_restrained_S_all      1.030
_refine_ls_R_factor_all          0.0467
_refine_ls_R_factor_gt           0.0319
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0239P)^2^+27.6836P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0655
_refine_ls_wR_factor_ref         0.0720
_reflns_number_gt                8161
_reflns_number_total             10277
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ic5b00073_si_002.cif
_cod_data_source_block           xsc1107
_cod_original_cell_volume        6023.0(3)
_cod_original_sg_symbol_H-M      P2(1)/c
_cod_database_code               4346029