3D scandium and yttrium arenedisulfonate MOF materials as highly thermally stable bifunctional heterogeneous catalysts
Perles, Josefina; Snejko, Natalia; Iglesias, Marta; Monge, M. Ángeles; Journal of Materials Chemistry 19 (2009) 6504–; doi:10.1039/b902954k

data_7201011
_publ_section_title
;
 3D scandium and yttrium arenedisulfonate MOF materials as highly
 thermally stable bifunctional heterogeneous catalysts
;
_journal_issue                   36
_journal_name_full               'Journal of Materials Chemistry'
_journal_page_first              6504
_journal_paper_doi               10.1039/b902954k
_journal_volume                  19
_journal_year                    2009
_chemical_formula_moiety         'C10 H10 O10 S2 Sc2'
_chemical_formula_sum            'C10 H10 O10 S2 Sc2'
_chemical_formula_weight         444.22
_chemical_name_systematic
;
?
;
_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                86.026(2)
_cell_angle_beta                 81.604(2)
_cell_angle_gamma                85.685(2)
_cell_formula_units_Z            2
_cell_length_a                   5.2459(7)
_cell_length_b                   10.8963(14)
_cell_length_c                   13.2466(17)
_cell_measurement_reflns_used    2393
_cell_measurement_temperature    295(2)
_cell_measurement_theta_max      28.93
_cell_measurement_theta_min      2.37
_cell_volume                     745.64(17)
_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      295(2)
_diffrn_measured_fraction_theta_full 0.887
_diffrn_measured_fraction_theta_max 0.887
_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  0.0611
_diffrn_reflns_av_sigmaI/netI    0.0999
_diffrn_reflns_limit_h_max       5
_diffrn_reflns_limit_h_min       -5
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_l_max       14
_diffrn_reflns_limit_l_min       -14
_diffrn_reflns_number            3686
_diffrn_reflns_theta_full        23.50
_diffrn_reflns_theta_max         23.50
_diffrn_reflns_theta_min         1.56
_exptl_absorpt_coefficient_mu    1.242
_exptl_absorpt_correction_T_max  0.8859
_exptl_absorpt_correction_T_min  0.7893
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   sadabs
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.979
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prismatic
_exptl_crystal_F_000             448
_exptl_crystal_size_max          0.20
_exptl_crystal_size_mid          0.15
_exptl_crystal_size_min          0.10
_refine_diff_density_max         1.547
_refine_diff_density_min         -0.742
_refine_diff_density_rms         0.176
_refine_ls_extinction_coef       0.001(4)
_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   0.972
_refine_ls_hydrogen_treatment    fixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     218
_refine_ls_number_reflns         1954
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      0.972
_refine_ls_R_factor_all          0.1368
_refine_ls_R_factor_gt           0.0995
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.1972P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2494
_refine_ls_wR_factor_ref         0.2926
_reflns_number_gt                1007
_reflns_number_total             1954
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            b902954k.txt
_cod_data_source_block           sc26ndsj
_cod_depositor_comments
;
The following automatic conversions were performed:
'_symmetry_cell_setting' value 'Triclinic' changed to 'triclinic'
according to '/home/saulius/struct/CIF-dictionaries/cif_core.dic'
dictionary named 'cif_core.dic' version 2.4.1 from 2010-06-29.

Automatic conversion script
Id: cif_fix_enum 1527 2010-12-29 10:47:43Z saulius 
;
_cod_original_sg_symbol_H-M      P-1
_cod_database_code               7201011