[Yb(C2O4)4]5−‒ a versatile metal‒organic building block for layered coordination polymers
Baisch, Ulrich; Braga, Dario; CrystEngComm 11 (2009) 40–; doi:10.1039/b816022h

data_7200471
_publ_section_title
;
 [Yb(C2O4)4]5&#x2212;-- a versatile metal--organic building block for
 layered coordination polymers
;
_journal_issue                   1
_journal_name_full               CrystEngComm
_journal_page_first              40
_journal_paper_doi               10.1039/b816022h
_journal_volume                  11
_journal_year                    2009
_chemical_formula_moiety         'C8 O16 Yb, 6(C3 H7 N6), N O3, 3.65(H2 O)'
_chemical_formula_sum            'C26 H49.3 N37 O22.65 Yb'
_chemical_formula_weight         1415.76
_chemical_name_systematic
;
Hexamelaminium-nitrato-tetraoxalatoytterbate(III)-triaqua
;
_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                87.2710(10)
_cell_angle_beta                 80.1230(10)
_cell_angle_gamma                86.9550(10)
_cell_formula_units_Z            2
_cell_length_a                   9.7297(2)
_cell_length_b                   10.5937(2)
_cell_length_c                   24.9904(3)
_cell_measurement_reflns_used    23314
_cell_measurement_temperature    296
_cell_measurement_theta_max      29.3832
_cell_measurement_theta_min      2.4018
_cell_volume                     2532.15(8)
_computing_cell_refinement
;
CrysAlis RED, Oxford Diffraction Ltd.,
Version 1.171.32.15 (release 10-01-2008 CrysAlis171 .NET)
(compiled Jan 10 2008,16:37:18)
;
_computing_data_collection
;
CrysAlis CCD, Oxford Diffraction Ltd.,
Version 1.171.32.15 (release 10-01-2008 CrysAlis171 .NET)
(compiled Jan 10 2008,16:37:18)
;
_computing_data_reduction
;
CrysAlis RED, Oxford Diffraction Ltd.,
Version 1.171.32.15 (release 10-01-2008 CrysAlis171 .NET)
(compiled Jan 10 2008,16:37:18)
;
_computing_molecular_graphics    ORTEP
_computing_publication_material  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      296
_diffrn_detector_area_resol_mean 16.1340
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.858
_diffrn_measurement_device       '95mm CCD camera (sapphire) on \k-goniostat'
_diffrn_measurement_device_type  xcalibur
_diffrn_measurement_method       'omega scan'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'Enhance (Mo) X-ray Source'
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.7107
_diffrn_reflns_av_R_equivalents  0.0291
_diffrn_reflns_av_sigmaI/netI    0.0710
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_l_max       33
_diffrn_reflns_limit_l_min       -33
_diffrn_reflns_number            22706
_diffrn_reflns_theta_full        25.00
_diffrn_reflns_theta_max         29.46
_diffrn_reflns_theta_min         2.41
_exptl_absorpt_coefficient_mu    1.960
_exptl_absorpt_correction_T_max  0.850
_exptl_absorpt_correction_T_min  0.715
_exptl_absorpt_correction_type   analytical
_exptl_absorpt_process_details
;
CrysAlis RED, Oxford Diffraction Ltd.,
Version 1.171.32.15 (release 10-01-2008 CrysAlis171 .NET)
(compiled Jan 10 2008,16:37:18)
Analytical numeric absorption correction using a multifaceted crystal
model based on expressions derived by R.C. Clark & J.S. Reid.
(Clark, R. C. & Reid, J. S. (1995). Acta Cryst. A51, 887-897)
;
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.857
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             1431
_exptl_crystal_size_max          0.2715
_exptl_crystal_size_mid          0.1440
_exptl_crystal_size_min          0.1144
_refine_diff_density_max         1.518
_refine_diff_density_min         -1.011
_refine_diff_density_rms         0.135
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.307
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     797
_refine_ls_number_reflns         12089
_refine_ls_number_restraints     3
_refine_ls_restrained_S_all      1.307
_refine_ls_R_factor_all          0.0722
_refine_ls_R_factor_gt           0.0475
_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^)+(0.0433P)^2^+10.4749P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1456
_refine_ls_wR_factor_ref         0.1494
_reflns_number_gt                9169
_reflns_number_total             12089
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            b816022h.txt
_cod_data_source_block           merged_i
_cod_database_code               7200471