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_4107052
_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         C72H82Fe6O32
_chemical_formula_sum            'C72 H82 Fe6 O32'
_chemical_formula_weight         1794.49
_chemical_name_common            MIL-88B(4CH3)
_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                   14.741(2)
_cell_length_b                   14.741(2)
_cell_length_c                   17.135(3)
_cell_measurement_reflns_used    1000
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      21.68
_cell_measurement_theta_min      1.60
_cell_volume                     3224.5(8)
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 2008)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      100(2)
_diffrn_measured_fraction_theta_full 0.987
_diffrn_measured_fraction_theta_max 0.987
_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  0.5536
_diffrn_reflns_av_sigmaI/netI    0.4680
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_k_min       -11
_diffrn_reflns_limit_l_max       16
_diffrn_reflns_limit_l_min       -17
_diffrn_reflns_number            5801
_diffrn_reflns_theta_full        21.68
_diffrn_reflns_theta_max         21.68
_diffrn_reflns_theta_min         1.60
_diffrn_standards_decay_%        0
_diffrn_standards_interval_count 0
_diffrn_standards_interval_time  0
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    0.709
_exptl_absorpt_correction_T_max  0.9929
_exptl_absorpt_correction_T_min  0.9825
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            orange
_exptl_crystal_density_diffrn    0.924
_exptl_crystal_description       prism
_exptl_crystal_F_000             926
_exptl_crystal_size_max          0.03
_exptl_crystal_size_mid          0.01
_exptl_crystal_size_min          0.01
_refine_diff_density_max         0.754
_refine_diff_density_min         -1.105
_refine_diff_density_rms         0.252
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.264
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     49
_refine_ls_number_reflns         750
_refine_ls_number_restraints     4
_refine_ls_restrained_S_all      1.260
_refine_ls_R_factor_all          0.2805
_refine_ls_R_factor_gt           0.1924
_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^)+(0.1945P)^2^+22.7652P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.4445
_refine_ls_wR_factor_ref         0.4757
_reflns_number_gt                484
_reflns_number_total             750
_reflns_threshold_expression     >2\s(I)
_cod_data_source_file            ja206936e_si_MIL-88B-4CH3-4.cif
_cod_data_source_block           platon
_cod_original_cell_volume        3224.5(9)
_cod_database_code               4107052