How Linker's Modification Controls Swelling Properties of Highly Flexible Iron(III) Dicarboxylates MIL-88
Patricia Horcajada; Fabrice Salles; Stefan Wuttke; Thomas Devic; Daniela Heurtaux; Guillaume Maurin; Alexandre Vimont; Marco Daturi; Olivier David; Emmanuel Magnier; Norbert Stock; Yaroslav Filinchuk; Dmitry Popov; Christian Riekel; Gérard Férey; Christian Serre; Journal of the American Chemical Society 133 (2011) 17839–17847; doi:10.1021/ja206936e

data_4107051
_publ_section_title
;
 How Linker's Modification Controls Swelling Properties of Highly Flexible
 Iron(III) Dicarboxylates MIL-88
;
_journal_name_full               'Journal of the American Chemical Society'
_journal_page_first              17839
_journal_page_last               17847
_journal_paper_doi               10.1021/ja206936e
_journal_volume                  133
_journal_year                    2011
_chemical_formula_moiety         C48H38Fe6O44
_chemical_formula_sum            'C48 H38 Fe6 O44'
_chemical_formula_weight         1653.88
_chemical_name_common            MIL-88B(2OH)
_chemical_name_systematic
;
 ?
;
_space_group_IT_number           194
_symmetry_cell_setting           hexagonal
_symmetry_space_group_name_Hall  '-P 6c 2c'
_symmetry_space_group_name_H-M   'P 63/m m c'
_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            1
_cell_length_a                   11.0910(16)
_cell_length_b                   11.0910(16)
_cell_length_c                   19.364(4)
_cell_measurement_reflns_used    1000
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      21.62
_cell_measurement_theta_min      2.99
_cell_volume                     2062.8(6)
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 2008)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      100(2)
_diffrn_measured_fraction_theta_full 0.988
_diffrn_measured_fraction_theta_max 0.988
_diffrn_measurement_device_type  'goniometer setup for micro-crystallography'
_diffrn_measurement_method       'oscillation method'
_diffrn_radiation_monochromator  silicon
_diffrn_radiation_source         'ESRF ID 13 beamline'
_diffrn_radiation_type           synchrotron
_diffrn_radiation_wavelength     0.96130
_diffrn_reflns_av_R_equivalents  0.1614
_diffrn_reflns_av_sigmaI/netI    0.0618
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_k_max       11
_diffrn_reflns_limit_k_min       -11
_diffrn_reflns_limit_l_max       20
_diffrn_reflns_limit_l_min       -20
_diffrn_reflns_number            13233
_diffrn_reflns_theta_full        21.62
_diffrn_reflns_theta_max         21.62
_diffrn_reflns_theta_min         2.99
_diffrn_standards_decay_%        0
_diffrn_standards_interval_count 0
_diffrn_standards_interval_time  0
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    1.112
_exptl_absorpt_correction_T_max  0.9890
_exptl_absorpt_correction_T_min  0.9781
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            red
_exptl_crystal_density_diffrn    1.331
_exptl_crystal_description       prism
_exptl_crystal_F_000             834
_exptl_crystal_size_max          0.02
_exptl_crystal_size_mid          0.01
_exptl_crystal_size_min          0.01
_refine_diff_density_max         1.394
_refine_diff_density_min         -0.827
_refine_diff_density_rms         0.180
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.834
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     51
_refine_ls_number_reflns         497
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.834
_refine_ls_R_factor_all          0.1883
_refine_ls_R_factor_gt           0.1769
_refine_ls_shift/su_max          0.000
_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          0.4176
_refine_ls_wR_factor_ref         0.4234
_reflns_number_gt                464
_reflns_number_total             497
_reflns_threshold_expression     >2\s(I)
_cod_data_source_file            ja206936e_si_MIL-88B-2OH.cif
_cod_data_source_block           squeeze
_cod_database_code               4107051