Occurrence of Uncommon Infinite Chains Consisting of Edge-Sharing Octahedra in a Porous Metal Organic Framework-Type Aluminum Pyromellitate Al4(OH)8[C10O8H2] (MIL-120): Synthesis, Structure, and Gas Sorption Properties
Volkringer, Christophe; Loiseau, Thierry; Haouas, Mohamed; Taulelle, Francis; Popov, Dmitry; Burghammer, Manfred; Riekel, Christian; Zlotea, Claudia; Cuevas, Fermin; Latroche, Michel; Phanon, Delphine; Knöfelv, Christina; Llewellyn, Philip L.; Férey, Gérard; Chemistry of Materials 21 (2009) 5783–; doi:10.1021/cm9023106

data_4001071
_publ_section_title
;
 Occurrence of Uncommon Infinite Chains Consisting of Edge-Sharing
 Octahedra in a Porous Metal Organic Framework-Type Aluminum Pyromellitate
 Al4(OH)8[C10O8H2] (MIL-120): Synthesis, Structure, and Gas Sorption
 Properties
;
_journal_issue                   24
_journal_name_full               'Chemistry of Materials'
_journal_page_first              5783
_journal_paper_doi               10.1021/cm9023106
_journal_volume                  21
_journal_year                    2009
_chemical_formula_moiety         '(Al3+)4, (C10 H2 O8), 5(H2O), (OH)8'
_chemical_formula_sum            'C10 H20 Al4 O21'
_chemical_formula_weight         584.18
_chemical_name_common            MIL-120
_chemical_name_systematic
; 
 ? 
;
_space_group_IT_number           12
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-C 2y'
_symmetry_space_group_name_H-M   'C 1 2/m 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                 134.420(10)
_cell_angle_gamma                90.00
_cell_formula_units_Z            2
_cell_length_a                   9.7480(10)
_cell_length_b                   20.0480(10)
_cell_length_c                   7.4890(10)
_cell_measurement_reflns_used    2003
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      31.11
_cell_measurement_theta_min      2.75
_cell_volume                     1045.3(3)
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      100(2)
_diffrn_measured_fraction_theta_full 0.818
_diffrn_measured_fraction_theta_max 0.818
_diffrn_measurement_device_type  'goniometer setup for micro-crystallography'
_diffrn_measurement_method       'oscillation method'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           synchrotron
_diffrn_radiation_wavelength     0.96130
_diffrn_reflns_av_R_equivalents  0.1933
_diffrn_reflns_av_sigmaI/netI    0.1224
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_k_max       20
_diffrn_reflns_limit_k_min       -20
_diffrn_reflns_limit_l_max       7
_diffrn_reflns_limit_l_min       -7
_diffrn_reflns_number            5288
_diffrn_reflns_theta_full        31.11
_diffrn_reflns_theta_max         31.11
_diffrn_reflns_theta_min         2.75
_diffrn_standards_decay_%        0
_diffrn_standards_interval_count 0
_diffrn_standards_interval_time  0
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    0.329
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.856
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       plate
_exptl_crystal_F_000             580
_exptl_crystal_size_max          0.010
_exptl_crystal_size_mid          0.003
_exptl_crystal_size_min          0.002
_refine_diff_density_max         0.562
_refine_diff_density_min         -1.018
_refine_diff_density_rms         0.161
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.964
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     94
_refine_ls_number_reflns         581
_refine_ls_number_restraints     2
_refine_ls_restrained_S_all      0.963
_refine_ls_R_factor_all          0.0947
_refine_ls_R_factor_gt           0.0818
_refine_ls_shift/su_max          0.004
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.2000P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2184
_refine_ls_wR_factor_ref         0.2322
_reflns_number_gt                466
_reflns_number_total             581
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            cm9023106_si_001.cif
_cod_data_source_block           shelxl
_cod_original_cell_volume        1045.31(26)
_cod_database_code               4001071