Poly[diaqua-μ~2~-oxalato-di-μ~4~-terephthalato-diytterbium(III)]
Wang, Chun-Xiang; Li, Zhi-Feng; Acta Crystallographica Section E 66 (2010) m1161–; doi:10.1107/S1600536810033052

data_2228148
_publ_section_title
;
 Poly[diaqua-\m~2~-oxalato-di-\m~4~-terephthalato-diytterbium(III)]
;
_journal_coeditor_code           YA2126
_journal_issue                   9
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              m1161
_journal_paper_doi               10.1107/S1600536810033052
_journal_volume                  66
_journal_year                    2010
_chemical_formula_iupac          '[Yb2 (C8 H4 O4)2 (C2 O4) (H2 O)2]'
_chemical_formula_moiety         'C18 H12 O14 Yb2'
_chemical_formula_sum            'C18 H12 O14 Yb2'
_chemical_formula_weight         798.36
_chemical_name_systematic
;
Poly[diaqua-\m~2~-oxalato-di-\m~4~-terephthalato-diytterbium(III)]
;
_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           SHELXL-97
_cell_angle_alpha                75.372(4)
_cell_angle_beta                 70.851(4)
_cell_angle_gamma                88.126(4)
_cell_formula_units_Z            1
_cell_length_a                   7.034(2)
_cell_length_b                   7.583(2)
_cell_length_c                   10.213(3)
_cell_measurement_reflns_used    196
_cell_measurement_temperature    295(2)
_cell_measurement_theta_max      27.3
_cell_measurement_theta_min      2.1
_cell_volume                     497.2(2)
_computing_cell_refinement       'SAINT (Bruker, 2004)'
_computing_data_collection       'APEXII (Bruker, 2004)'
_computing_data_reduction        'SAINT (Bruker, 2004)'
_computing_molecular_graphics    'SHELXTL (Sheldrick, 2008)'
_computing_publication_material  'SHELXTL (Sheldrick, 2008)'
_computing_structure_refinement  'SHELXL97 (Sheldrick, 2008)'
_computing_structure_solution    'SHELXS97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      295(2)
_diffrn_measured_fraction_theta_full 0.961
_diffrn_measured_fraction_theta_max 0.961
_diffrn_measurement_device_type  'Bruker SMART APEXII CCD area-detector'
_diffrn_measurement_method       '\f and \w 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  0.025
_diffrn_reflns_av_sigmaI/netI    0.043
_diffrn_reflns_limit_h_max       8
_diffrn_reflns_limit_h_min       -8
_diffrn_reflns_limit_k_max       9
_diffrn_reflns_limit_k_min       -8
_diffrn_reflns_limit_l_max       12
_diffrn_reflns_limit_l_min       -7
_diffrn_reflns_number            2630
_diffrn_reflns_theta_full        26.0
_diffrn_reflns_theta_max         26.0
_diffrn_reflns_theta_min         2.2
_diffrn_standards_decay_%        0
_diffrn_standards_interval_count 0
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    9.43
_exptl_absorpt_correction_T_max  0.629
_exptl_absorpt_correction_T_min  0.211
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(SADABS; Sheldrick, 2003)'
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    2.666
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       plate
_exptl_crystal_F_000             372
_exptl_crystal_size_max          0.24
_exptl_crystal_size_mid          0.15
_exptl_crystal_size_min          0.05
_refine_diff_density_max         4.45
_refine_diff_density_min         -4.21
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.06
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     154
_refine_ls_number_reflns         1882
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.06
_refine_ls_R_factor_all          0.047
_refine_ls_R_factor_gt           0.046
_refine_ls_shift/su_max_lt       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^)+(0.0995P)^2^] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.119
_refine_ls_wR_factor_ref         0.120
_reflns_number_gt                1785
_reflns_number_total             1882
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            ya2126.cif
_cod_data_source_block           I
_cod_original_sg_symbol_Hall     '-p 1'
_cod_database_code               2228148
_cod_database_fobs_code          2228148