(Acetato-κ^2^<i>O</i>,<i>O</i>')dihydroxidoytterbium(III) hemihydrate
Zehnder, Ralph A.; Renn, Robert A.; Fronczek, Frank R.; Acta Crystallographica Section C 66 (2010) m307–m310; doi:10.1107/S0108270110037595

data_2017827
_publ_section_title
;
 (Acetato-\k^2^<i>O</i>,<i>O</i>')dihydroxidoytterbium(III) hemihydrate
;
_journal_coeditor_code           GD3360
_journal_issue                   10
_journal_name_full               'Acta Crystallographica Section C'
_journal_page_first              m307
_journal_page_last               m310
_journal_paper_doi               10.1107/S0108270110037595
_journal_volume                  66
_journal_year                    2010
_chemical_formula_iupac          '[Yb (C2 H3 O2) (O H)2] , 0.5H2 O'
_chemical_formula_moiety         'C2 H5 O4 Yb, 0.5(H2 O)'
_chemical_formula_sum            'C2 H6 O4.5 Yb'
_chemical_formula_weight         275.11
_chemical_name_systematic
;
(Acetato-\k^2^<i>O</i>,<i>O</i>')dihydroxidoytterbium(III) hemihydrate
;
_space_group_IT_number           2
_symmetry_cell_setting           triclinic
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL97
_cell_angle_alpha                109.796(5)
_cell_angle_beta                 92.666(6)
_cell_angle_gamma                108.745(5)
_cell_formula_units_Z            12
_cell_length_a                   9.3235(10)
_cell_length_b                   12.1765(14)
_cell_length_c                   15.5502(15)
_cell_measurement_reflns_used    13849
_cell_measurement_temperature    90.0(5)
_cell_measurement_theta_max      35.6
_cell_measurement_theta_min      2.5
_cell_volume                     1548.9(3)
_computing_cell_refinement
'DENZO and SCALEPACK (Otwinowski & Minor, 1997)'
_computing_data_collection       'COLLECT (Nonius, 2000)'
_computing_data_reduction
'DENZO and SCALEPACK (Otwinowski & Minor, 1997)'
_computing_molecular_graphics
'CrystalMaker (Version 8.3.1 for Mac; Palmer, 2010)'
_computing_publication_material  'SHELXL97 (Sheldrick, 2008)'
_computing_structure_refinement  'SHELXL97 (Sheldrick, 2008)'
_computing_structure_solution    'SIR97 (Altomare  <i>et al.</i>, 1999)'
_diffrn_ambient_temperature      90.0(5)
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.990
_diffrn_measurement_device_type  'Nonius KappaCCD with Oxford Cryostream'
_diffrn_measurement_method       '\w and \f 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  0.042
_diffrn_reflns_av_sigmaI/netI    0.0533
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_k_max       19
_diffrn_reflns_limit_k_min       -19
_diffrn_reflns_limit_l_max       25
_diffrn_reflns_limit_l_min       -25
_diffrn_reflns_number            56149
_diffrn_reflns_theta_full        25.00
_diffrn_reflns_theta_max         35.6
_diffrn_reflns_theta_min         2.6
_exptl_absorpt_coefficient_mu    18.031
_exptl_absorpt_correction_T_max  0.365
_exptl_absorpt_correction_T_min  0.173
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(HKL SCALEPACK; Otwinowski & Minor 1997)'
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    3.539
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       lath
_exptl_crystal_F_000             1488
_exptl_crystal_size_max          0.15
_exptl_crystal_size_mid          0.10
_exptl_crystal_size_min          0.07
_refine_diff_density_max         5.71
_refine_diff_density_min         -5.73
_refine_ls_extinction_coef       0.00105(9)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc^2^\l^3^/sin(2\q)]^-1/4^
_refine_ls_extinction_method     'SHELXL97 (Sheldrick, 2008)'
_refine_ls_goodness_of_fit_ref   1.005
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     413
_refine_ls_number_reflns         14105
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.005
_refine_ls_R_factor_all          0.057
_refine_ls_R_factor_gt           0.044
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w = 1/[\s^2^(Fo^2^)+(0.0800P)^2^] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.113
_refine_ls_wR_factor_ref         0.120
_reflns_number_gt                11613
_reflns_number_total             14105
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            gd3360.cif
_cod_data_source_block           I
_cod_original_formula_sum        'C2 H6 O4.50 Yb'
_cod_database_code               2017827
_cod_database_fobs_code          2017827