MIL-103, A 3-D Lanthanide-Based Metal Organic Framework with Large One-Dimensional Tunnels and A High Surface Area
Thomas Devic; Christian Serre; Nathalie Audebrand; Jérôme Marrot; Gérard Férey; Journal of the American Chemical Society 127 (2005) 12788–12789; doi:10.1021/ja053992n

data_4111938
_publ_contact_author
; 
      Thomas Devic and Gerard Ferey  
      Institut Lavoisier, IREM, UMR CNRS 8637
      Universit\'e de Versailles Saint-Quentin-en-Yvelines
      45 Avenue des Etats Unis
      78035 Versailles Cedex
      France
;
_publ_contact_author_email       devic@chimie.uvsq.fr
_publ_contact_author_fax         '(33) 1 39 25 43 58'
_publ_contact_author_phone       '(33) 1 39 25 43 73 '
_publ_section_title
;
 MIL-103, A 3-D Lanthanide-Based Metal Organic Framework with Large
 One-Dimensional Tunnels and A High Surface Area
;
_journal_name_full               'Journal of the American Chemical Society'
_journal_page_first              12788
_journal_page_last               12789
_journal_paper_doi               10.1021/ja053992n
_journal_volume                  127
_journal_year                    2005
_chemical_formula_moiety         C39H41O9Tb
_chemical_formula_sum            'C39 H39 O9 Tb'
_chemical_formula_weight         810.62
_chemical_name_common            'Tb(BTB)(H2O), 2(C6H11OH)'
_chemical_name_systematic
; 
 aqua-Terbium(III) trisbenzoate, cyclohexanol solvate
;
_space_group_IT_number           155
_symmetry_cell_setting           trigonal
_symmetry_space_group_name_Hall  'R 3 2"'
_symmetry_space_group_name_H-M   'R 3 2 :H'
_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                120.00
_cell_formula_units_Z            9
_cell_length_a                   28.5344(8)
_cell_length_b                   28.5344(8)
_cell_length_c                   12.2148(5)
_cell_measurement_reflns_used    2000
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      20.17
_cell_measurement_theta_min      2.47
_cell_volume                     8613.0(5)
_computing_cell_refinement       'Bruker APEX2'
_computing_data_collection       'Bruker APEX2'
_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      293(2)
_diffrn_detector_area_resol_mean 512x512
_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  0.1206
_diffrn_reflns_av_sigmaI/netI    0.0680
_diffrn_reflns_limit_h_max       32
_diffrn_reflns_limit_h_min       -32
_diffrn_reflns_limit_k_max       32
_diffrn_reflns_limit_k_min       -32
_diffrn_reflns_limit_l_max       13
_diffrn_reflns_limit_l_min       -12
_diffrn_reflns_number            25651
_diffrn_reflns_theta_full        23.86
_diffrn_reflns_theta_max         23.86
_diffrn_reflns_theta_min         1.43
_exptl_absorpt_coefficient_mu    1.898
_exptl_absorpt_correction_T_max  0.9813
_exptl_absorpt_correction_T_min  0.8946
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'SADABS (Sheldrick, V2.10)'
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.407
_exptl_crystal_density_meas      0
_exptl_crystal_description       needle
_exptl_crystal_F_000             3690
_exptl_crystal_size_max          0.06
_exptl_crystal_size_mid          0.02
_exptl_crystal_size_min          0.01
_refine_diff_density_max         0.993
_refine_diff_density_min         -1.067
_refine_diff_density_rms         0.286
_refine_ls_abs_structure_details 'Flack H D (1983), Acta Cryst. A39, 876-881'
_refine_ls_abs_structure_Flack   0.00(3)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.110
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     196
_refine_ls_number_reflns         2975
_refine_ls_number_restraints     7
_refine_ls_restrained_S_all      1.114
_refine_ls_R_factor_all          0.0628
_refine_ls_R_factor_gt           0.0427
_refine_ls_shift/su_max          0.008
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0762P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1033
_refine_ls_wR_factor_ref         0.1288
_reflns_number_gt                2560
_reflns_number_total             2975
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ja053992nsi20050621_015525.cif
_cod_data_source_block           td113
_cod_original_sg_symbol_H-M      'R 32'
_cod_database_code               4111938