Octaaquaytterbium(III) tris(3-carboxy-4-hydroxybenzenesulfonate) monohydrate
Rohde, Alexander; Urland, Werner; Acta Crystallographica Section E 62 (2006) m1210–m1212; doi:10.1107/S1600536806015583

data_2209348
_publ_section_title
;
 Octaaquaytterbium(III) tris(3-carboxy-4-hydroxybenzenesulfonate)
 monohydrate
;
_journal_coeditor_code           WW2015
_journal_issue                   6
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              m1210
_journal_page_last               m1212
_journal_paper_doi               10.1107/S1600536806015583
_journal_volume                  62
_journal_year                    2006
_chemical_formula_iupac          '[Yb (H2 O)8] (C7 H5 O6 S)3, H2 O'
_chemical_formula_moiety         'H16 O8 Yb 3+, 3C7 H5 O6 S -, H2 O'
_chemical_formula_sum            'C21 H33 O27 S3 Yb'
_chemical_formula_weight         986.69
_chemical_name_systematic
;
Octaaquaytterbium(III) tris(3-carboxy-4-hydroxybenzenesulfonate) monohydrate
;
_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
_cell_angle_alpha                74.74(3)
_cell_angle_beta                 82.28(3)
_cell_angle_gamma                77.68(3)
_cell_formula_units_Z            2
_cell_length_a                   7.523(2)
_cell_length_b                   12.445(4)
_cell_length_c                   19.475(6)
_cell_measurement_reflns_used    8000
_cell_measurement_temperature    298(2)
_cell_measurement_theta_max      25.88
_cell_measurement_theta_min      2.18
_cell_volume                     1712.6(9)
_computing_cell_refinement       'IPDS Software'
_computing_data_collection       'IPDS Software (Stoe & Cie, 1998)'
_computing_data_reduction        'IPDS Software'
_computing_molecular_graphics    'DIAMOND (Brandenburg, 2001)'
_computing_publication_material  SHELXL97
_computing_structure_refinement  'SHELXL97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS97 (Sheldrick, 1997)'
_diffrn_ambient_temperature      298(2)
_diffrn_detector_area_resol_mean 0
_diffrn_measured_fraction_theta_full 0.940
_diffrn_measured_fraction_theta_max 0.932
_diffrn_measurement_device_type  'Stoe IPDS'
_diffrn_measurement_method       \f
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0508
_diffrn_reflns_av_sigmaI/netI    0.0505
_diffrn_reflns_limit_h_max       8
_diffrn_reflns_limit_h_min       -8
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_l_max       23
_diffrn_reflns_limit_l_min       -23
_diffrn_reflns_number            24267
_diffrn_reflns_theta_full        25.00
_diffrn_reflns_theta_max         25.88
_diffrn_reflns_theta_min         2.18
_diffrn_standards_decay_%        0
_diffrn_standards_interval_count 0
_diffrn_standards_interval_time  0
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    3.017
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.913
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       needle
_exptl_crystal_F_000             986
_exptl_crystal_size_max          0.59
_exptl_crystal_size_mid          0.07
_exptl_crystal_size_min          0.07
_refine_diff_density_max         0.872
_refine_diff_density_min         -0.837
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.912
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     541
_refine_ls_number_reflns         6202
_refine_ls_number_restraints     27
_refine_ls_restrained_S_all      0.912
_refine_ls_R_factor_all          0.0356
_refine_ls_R_factor_gt           0.0246
_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^)+(0.0265P)^2^] where P = (Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0497
_refine_ls_wR_factor_ref         0.0524
_reflns_number_gt                5073
_reflns_number_total             6202
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            ww2015.cif
_cod_data_source_block           I
_cod_original_cell_volume        1712.6(8)
_cod_database_code               2209348
_cod_database_fobs_code          2209348