A Family of Highly Stable Lanthanide Metal−Organic Frameworks: Structural Evolution and Catalytic Activity
Gustafsson, Mikaela; Bartoszewicz, Agnieszka; Martín-Matute, Belén; Sun, Junliang; Grins, Jekabs; Zhao, Tony; Li, Zhongyue; Zhu, Guangshan; Zou, Xiaodong; Chemistry of Materials 22 (2010) 3316–; doi:10.1021/cm100503q

data_4000876
_publ_section_title
;
 A Family of Highly Stable Lanthanide Metal&#x2212;Organic Frameworks:
 Structural Evolution and Catalytic Activity
;
_journal_issue                   11
_journal_name_full               'Chemistry of Materials'
_journal_page_first              3316
_journal_paper_doi               10.1021/cm100503q
_journal_volume                  22
_journal_year                    2010
_chemical_formula_moiety         'C9 H3 O7 Yb1'
_chemical_formula_sum            'C9 H3 O7 Yb'
_chemical_formula_weight         396.15
_chemical_name_common            Yb(C6H3(CO2)3)H2O
_chemical_name_systematic
;
 ?
;
_space_group_IT_number           91
_symmetry_cell_setting           tetragonal
_symmetry_space_group_name_Hall  'P 4w 2c'
_symmetry_space_group_name_H-M   'P 41 2 2'
_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                 90.00
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   10.2410(3)
_cell_length_b                   10.2410(3)
_cell_length_c                   14.4026(5)
_cell_measurement_temperature    100(2)
_cell_volume                     1510.52(8)
_computing_cell_refinement       TwinSolve
_computing_data_collection       'MARCCD program'
_computing_data_reduction        TwinSolve
_computing_molecular_graphics    'SHELXS-97 (Sheldrick, 1990)'
_computing_publication_material  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      100(2)
_diffrn_measured_fraction_theta_full 0.986
_diffrn_measured_fraction_theta_max 0.986
_diffrn_measurement_device_type  'CCD area detector'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           synchrotron
_diffrn_radiation_wavelength     0.90700
_diffrn_reflns_av_R_equivalents  0.1189
_diffrn_reflns_av_sigmaI/netI    0.0341
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_l_max       17
_diffrn_reflns_limit_l_min       -17
_diffrn_reflns_number            18143
_diffrn_reflns_theta_full        33.04
_diffrn_reflns_theta_max         33.04
_diffrn_reflns_theta_min         5.68
_exptl_absorpt_coefficient_mu    11.360
_exptl_absorpt_correction_T_max  0.8949
_exptl_absorpt_correction_T_min  0.3963
_exptl_absorpt_correction_type   gaussian
_exptl_absorpt_process_details   SADABS
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.742
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       needle
_exptl_crystal_F_000             732
_exptl_crystal_size_max          0.10
_exptl_crystal_size_mid          0.01
_exptl_crystal_size_min          0.01
_platon_squeeze_details
;
;
_refine_diff_density_max         1.288
_refine_diff_density_min         -0.849
_refine_diff_density_rms         0.161
_refine_ls_abs_structure_details 'Flack H D (1983), Acta Cryst. A39, 876-881'
_refine_ls_abs_structure_Flack   0.00(2)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.054
_refine_ls_hydrogen_treatment    constraint
_refine_ls_matrix_type           full
_refine_ls_number_parameters     80
_refine_ls_number_reflns         1382
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.054
_refine_ls_R_factor_all          0.0296
_refine_ls_R_factor_gt           0.0292
_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^)+(0.0464P)^2^+6.7133P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0793
_refine_ls_wR_factor_ref         0.0795
_reflns_number_gt                1368
_reflns_number_total             1382
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            cm100503q_si_004.cif
_cod_data_source_block           shelxl
_cod_original_sg_symbol_H-M      P4122
_cod_original_formula_sum        'C9 H3 O7 Yb1'
_cod_database_code               4000876