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_4000875
_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 Nd O6'
_chemical_formula_sum            'C9 H3 Nd O6'
_chemical_formula_weight         351.35
_chemical_name_common            Nd(C6H3(CO2)3)
_chemical_name_systematic
; 
 ? 
;
_space_group_IT_number           95
_symmetry_cell_setting           tetragonal
_symmetry_space_group_name_Hall  'P 4cw 2c'
_symmetry_space_group_name_H-M   'P 43 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                   10.4520(2)
_cell_length_b                   10.4520(2)
_cell_length_c                   13.8486(9)
_cell_measurement_temperature    453(2)
_cell_volume                     1512.88(11)
_computing_cell_refinement       'CrysAlis RED'
_computing_data_collection       'CrysAlis CCD'
_computing_data_reduction        'CrysAlis RED'
_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      453(2)
_diffrn_measured_fraction_theta_full 0.963
_diffrn_measured_fraction_theta_max 0.963
_diffrn_measurement_device_type  'CCD detector KM4CCD/SAPPHIRE'
_diffrn_measurement_method       'omega, theta, kappa and phi 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  0.1453
_diffrn_reflns_av_sigmaI/netI    0.1230
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_l_max       16
_diffrn_reflns_limit_l_min       -14
_diffrn_reflns_number            16573
_diffrn_reflns_theta_full        26.36
_diffrn_reflns_theta_max         26.36
_diffrn_reflns_theta_min         5.71
_exptl_absorpt_coefficient_mu    3.446
_exptl_absorpt_correction_T_max  0.9664
_exptl_absorpt_correction_T_min  0.7244
_exptl_absorpt_correction_type   analytical
_exptl_absorpt_process_details   SADABS
_exptl_crystal_colour            purple
_exptl_crystal_density_diffrn    1.613
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       needle
_exptl_crystal_F_000             692
_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         1.103
_refine_diff_density_min         -0.751
_refine_diff_density_rms         0.122
_refine_ls_abs_structure_details 'Flack H D (1983), Acta Cryst. A39, 876-881'
_refine_ls_abs_structure_Flack   0.01(4)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.972
_refine_ls_hydrogen_treatment    none
_refine_ls_matrix_type           full
_refine_ls_number_parameters     49
_refine_ls_number_reflns         1509
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      0.972
_refine_ls_R_factor_all          0.0750
_refine_ls_R_factor_gt           0.0360
_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^)+(0.0127P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0535
_refine_ls_wR_factor_ref         0.0567
_reflns_number_gt                1022
_reflns_number_total             1509
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            cm100503q_si_003.cif
_cod_data_source_block           NdBTC
_cod_original_sg_symbol_H-M      P4322
_cod_database_code               4000875