Structural Transitions and Flexibility during Dehydration−Rehydration Process in the MOF-type Aluminum Pyromellitate Al2(OH)2[C10O8H2] (MIL-118)
Volkringer, Christophe; Loiseau, Thierry; Guillou, Nathalie; Férey, Gérard; Haouas, Mohamed; Taulelle, Francis; Audebrand, Nathalie; Margiolaki, Irene; Popov, Dmitry; Burghammer, Manfred; Riekel, Christian; Crystal Growth & Design 9 (2009) 2927–; doi:10.1021/cg900276g

data_4511087
_publ_section_title
;
 Structural Transitions and Flexibility during
 Dehydration&#x2212;Rehydration Process in the MOF-type Aluminum
 Pyromellitate Al2(OH)2[C10O8H2] (MIL-118)
;
_journal_issue                   6
_journal_name_full               'Crystal Growth &amp; Design'
_journal_page_first              2927
_journal_paper_doi               10.1021/cg900276g
_journal_volume                  9
_journal_year                    2009
_chemical_formula_moiety         '(Al3+)2, (C10 H4 O8), 2(H2O), (OH)2'
_chemical_formula_sum            'C10 H10 Al2 O12'
_chemical_formula_weight         376.1449
_chemical_name_systematic
; 
 ? 
;
_space_group_IT_number           15
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-C 2yc'
_symmetry_space_group_name_H-M   'C 1 2/c 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                 90.62(4)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   11.365(3)
_cell_length_b                   6.822(2)
_cell_length_c                   17.733(2)
_cell_measurement_reflns_used    2551
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      31.2
_cell_measurement_theta_min      10.9
_cell_volume                     1374.8(6)
_computing_cell_refinement       XDS
_computing_data_collection       SPEC
_computing_data_reduction        XDS
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      100(2)
_diffrn_measured_fraction_theta_full 0.727
_diffrn_measured_fraction_theta_max 0.727
_diffrn_measurement_device_type  'goniometer setup for micro-crystallography'
_diffrn_measurement_method       'oscillation method'
_diffrn_radiation_monochromator  silicon
_diffrn_radiation_source         'ESRF ID13 beamline'
_diffrn_radiation_type           synchrotron
_diffrn_radiation_wavelength     0.96130
_diffrn_reflns_av_R_equivalents  0.2443
_diffrn_reflns_av_sigmaI/netI    0.1366
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_k_max       7
_diffrn_reflns_limit_k_min       -7
_diffrn_reflns_limit_l_max       16
_diffrn_reflns_limit_l_min       -16
_diffrn_reflns_number            6004
_diffrn_reflns_theta_full        31.15
_diffrn_reflns_theta_max         31.15
_diffrn_reflns_theta_min         4.71
_diffrn_standards_decay_%        0
_diffrn_standards_interval_count 0
_diffrn_standards_interval_time  0
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    0.281
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.817
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       needle-like
_exptl_crystal_F_000             744
_exptl_crystal_size_max          0.015
_exptl_crystal_size_mid          0.003
_exptl_crystal_size_min          0.003
_refine_diff_density_max         0.778
_refine_diff_density_min         -0.569
_refine_diff_density_rms         0.164
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.771
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     109
_refine_ls_number_reflns         652
_refine_ls_number_restraints     74
_refine_ls_restrained_S_all      1.665
_refine_ls_R_factor_all          0.1227
_refine_ls_R_factor_gt           0.1127
_refine_ls_shift/su_max          0.017
_refine_ls_shift/su_mean         0.004
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.1000P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2710
_refine_ls_wR_factor_ref         0.2780
_reflns_number_gt                579
_reflns_number_total             652
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            cg900276g_si_001.cif
_cod_data_source_block           shelxl
_cod_database_code               4511087