Yb3O(OH)6Cl.2H2O: An Anion-Exchangeable Hydroxide with a Cationic Inorganic Framework Structure
Helen V. Goulding; Sarah E. Hulse; William Clegg; Ross W. Harrington; Helen Y. Playford; Richard I. Walton; Andrew M. Fogg; Journal of the American Chemical Society 132 (2010) 13618–13620; doi:10.1021/ja104636x

data_4103141
_publ_section_title
;
 Yb3O(OH)6Cl.2H2O: An Anion-Exchangeable Hydroxide with a Cationic
 Inorganic Framework Structure
;
_journal_name_full               'Journal of the American Chemical Society'
_journal_page_first              13618
_journal_page_last               13620
_journal_paper_doi               10.1021/ja104636x
_journal_volume                  132
_journal_year                    2010
_chemical_formula_moiety         'H6 O7 Yb3 +,Cl -,2 H2 O'
_chemical_formula_sum            'Cl H10 O9 Yb3'
_chemical_formula_weight         708.65
_chemical_name_systematic
;
 ?
;
_space_group_IT_number           63
_symmetry_cell_setting           orthorhombic
_symmetry_space_group_name_Hall  '-C 2c 2'
_symmetry_space_group_name_H-M   'C m c m'
_atom_sites_solution_hydrogens   none
_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                   12.863(10)
_cell_length_b                   19.259(15)
_cell_length_c                   3.596(3)
_cell_measurement_reflns_used    993
_cell_measurement_temperature    120(2)
_cell_measurement_theta_max      25.04
_cell_measurement_theta_min      3.07
_cell_volume                     890.8(12)
_computing_cell_refinement       'Bruker APEX2'
_computing_data_collection       'Rigaku CrystalClear'
_computing_data_reduction        'Bruker APEX2'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL and local programs'
_computing_structure_refinement  'Bruker SHELXTL'
_computing_structure_solution    'Bruker SHELXTL'
_diffrn_ambient_temperature      120(2)
_diffrn_measured_fraction_theta_full 0.977
_diffrn_measured_fraction_theta_max 0.977
_diffrn_measurement_device_type
'Crystal Logics diffractometer and Rigaku Saturn 724+ detector'
_diffrn_measurement_method       'thick-slice \w scans'
_diffrn_radiation_monochromator  'double crystal silicon'
_diffrn_radiation_source         'Diamond beamline I19'
_diffrn_radiation_type           synchrotron
_diffrn_radiation_wavelength     0.6889
_diffrn_reflns_av_R_equivalents  0.0762
_diffrn_reflns_av_sigmaI/netI    0.0537
_diffrn_reflns_limit_h_max       16
_diffrn_reflns_limit_h_min       -16
_diffrn_reflns_limit_k_max       23
_diffrn_reflns_limit_k_min       -17
_diffrn_reflns_limit_l_max       4
_diffrn_reflns_limit_l_min       -4
_diffrn_reflns_number            3810
_diffrn_reflns_theta_full        25.48
_diffrn_reflns_theta_max         25.48
_diffrn_reflns_theta_min         3.44
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    28.958
_exptl_absorpt_correction_T_max  0.760
_exptl_absorpt_correction_T_min  0.600
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   SADABS
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    5.284
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             1236
_exptl_crystal_size_max          0.02
_exptl_crystal_size_mid          0.01
_exptl_crystal_size_min          0.01
_platon_squeeze_details
;
;
_refine_diff_density_max         4.701
_refine_diff_density_min         -3.659
_refine_diff_density_rms         0.905
_refine_ls_extinction_coef       0.0007(3)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc^2^\l^3^/sin(2\q)]^-1/4^
_refine_ls_extinction_method     SHELXL
_refine_ls_goodness_of_fit_ref   0.986
_refine_ls_hydrogen_treatment    none
_refine_ls_matrix_type           full
_refine_ls_number_parameters     38
_refine_ls_number_reflns         546
_refine_ls_number_restraints     44
_refine_ls_restrained_S_all      0.961
_refine_ls_R_factor_all          0.0749
_refine_ls_R_factor_gt           0.0582
_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^)+(0.1072P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1418
_refine_ls_wR_factor_ref         0.1485
_reflns_number_gt                409
_reflns_number_total             546
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            ja104636x_si_001.cif
_cod_data_source_block           ssi1043
_cod_database_code               4103141