Five related metal‒organic frameworks constructed from [Ln2(SO4)2(H2O)n]2+ units and oxalate or acetate ligands
Liu, Hsiao-Chan; Chen, I-Han; Huang, Anny; Huang, Sin-Chiang; Hsu, Kuei-Fang; Dalton Transactions  (2009) 3447–3456; doi:10.1039/b819935c

data_7001187
_publ_section_title
;
 Five related metal--organic frameworks constructed from
 [Ln2(SO4)2(H2O)n]2+ units and oxalate or acetate ligands
;
_journal_issue                   18
_journal_name_full               'Dalton Transactions'
_journal_page_first              3447
_journal_page_last               3456
_journal_paper_doi               10.1039/b819935c
_journal_year                    2009
_chemical_formula_moiety         Cs[Dy(SO4)(H2O)(C2O4)]
_chemical_formula_sum            'C2 H2 Cs Dy O9 S'
_chemical_formula_weight         497.51
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2ybc'
_symmetry_space_group_name_H-M   'P 1 21/c 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                90.00
_cell_angle_beta                 107.7910(10)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   8.1421(7)
_cell_length_b                   11.9078(10)
_cell_length_c                   9.3459(8)
_cell_measurement_reflns_used    5151
_cell_measurement_temperature    273(2)
_cell_measurement_theta_max      28.42
_cell_measurement_theta_min      2.63
_cell_volume                     862.79(13)
_computing_cell_refinement       'Bruker SMART'
_computing_data_collection       'Bruker SMART'
_computing_data_reduction        'Bruker SAINT'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      273(2)
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measurement_device_type  'CCD area detector'
_diffrn_measurement_method       'phi and omega 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  0.0177
_diffrn_reflns_av_sigmaI/netI    0.0188
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_k_min       -10
_diffrn_reflns_limit_l_max       12
_diffrn_reflns_limit_l_min       -10
_diffrn_reflns_number            6583
_diffrn_reflns_theta_full        28.42
_diffrn_reflns_theta_max         28.42
_diffrn_reflns_theta_min         2.63
_exptl_absorpt_coefficient_mu    13.087
_exptl_absorpt_correction_T_max  1
_exptl_absorpt_correction_T_min  0.723525
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   SADABS
_exptl_crystal_colour            light-yellow
_exptl_crystal_density_diffrn    3.830
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       plate
_exptl_crystal_F_000             892
_exptl_crystal_size_max          0.22
_exptl_crystal_size_mid          0.06
_exptl_crystal_size_min          0.05
_refine_diff_density_max         1.248
_refine_diff_density_min         -1.337
_refine_diff_density_rms         0.170
_refine_ls_extinction_coef       0.0072(6)
_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   0.807
_refine_ls_hydrogen_treatment    noref
_refine_ls_matrix_type           full
_refine_ls_number_parameters     128
_refine_ls_number_reflns         2166
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      0.807
_refine_ls_R_factor_all          0.0220
_refine_ls_R_factor_gt           0.0211
_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^)+(0.1000P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0875
_refine_ls_wR_factor_ref         0.0892
_reflns_number_gt                2105
_reflns_number_total             2166
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            b819935c.txt
_cod_data_source_block           CsDy
_cod_original_sg_symbol_H-M      P2(1)/c
_cod_database_code               7001187