How Interpenetration Ensures Rigidity and Permanent Porosity in a Highly Flexible Hybrid Solid
Dan-Hardi, Meenakshi; Chevreau, Hubert; Devic, Thomas; Horcajada, Patricia; Maurin, Guillaume; Férey, Gérard; Popov, Dmitry; Riekel, Christian; Wuttke, Stefan; Lavalley, Jean-Claude; Vimont, Alexandre; Boudewijns, Tom; de Vos, Dirk; Serre, Christian; Chemistry of Materials 24 (2012) 2486–; doi:10.1021/cm300450x

data_4001668
_publ_contact_author             'Christian Serre'
_publ_section_title
;
 How Interpenetration Ensures Rigidity and Permanent Porosity in a Highly
 Flexible Hybrid Solid
;
_journal_issue                   13
_journal_name_full               'Chemistry of Materials'
_journal_page_first              2486
_journal_paper_doi               10.1021/cm300450x
_journal_volume                  24
_journal_year                    2012
_chemical_formula_moiety
'(Fe 3+)3,(C14O4H8 2-)3, (O 2-), (OH-), 2(H2O)'
_chemical_formula_sum            'C42 H24 Fe3 O16'
_chemical_formula_weight         952.16
_chemical_name_systematic
; 
 ? 
;
_space_group_IT_number           96
_symmetry_cell_setting           tetragonal
_symmetry_space_group_name_Hall  'P 4nw 2abw'
_symmetry_space_group_name_H-M   'P 43 21 2'
_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                90.00
_cell_formula_units_Z            8
_cell_length_a                   21.800(3)
_cell_length_b                   21.800(3)
_cell_length_c                   35.407(7)
_cell_measurement_reflns_used    1000
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      28.73
_cell_measurement_theta_min      1.79
_cell_volume                     16827(5)
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      100(2)
_diffrn_measured_fraction_theta_full 0.971
_diffrn_measured_fraction_theta_max 0.971
_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  0.1983
_diffrn_reflns_av_sigmaI/netI    0.0835
_diffrn_reflns_limit_h_max       22
_diffrn_reflns_limit_h_min       -20
_diffrn_reflns_limit_k_max       22
_diffrn_reflns_limit_k_min       -22
_diffrn_reflns_limit_l_max       35
_diffrn_reflns_limit_l_min       -31
_diffrn_reflns_number            61077
_diffrn_reflns_theta_full        29.04
_diffrn_reflns_theta_max         29.04
_diffrn_reflns_theta_min         1.48
_diffrn_standards_decay_%        0
_diffrn_standards_interval_count 0
_diffrn_standards_interval_time  0
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    1.218
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            orange
_exptl_crystal_density_diffrn    0.752
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       needle
_exptl_crystal_F_000             3856
_exptl_crystal_size_max          0.010
_exptl_crystal_size_mid          0.005
_exptl_crystal_size_min          0.005
_refine_diff_density_max         0.574
_refine_diff_density_min         -0.313
_refine_diff_density_rms         0.108
_refine_ls_abs_structure_details 'Flack H D (1983), Acta Cryst. A39, 876-881'
_refine_ls_abs_structure_Flack   0.00(14)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.084
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     553
_refine_ls_number_reflns         8159
_refine_ls_number_restraints     452
_refine_ls_restrained_S_all      1.091
_refine_ls_R_factor_all          0.1172
_refine_ls_R_factor_gt           0.1017
_refine_ls_shift/su_max          0.018
_refine_ls_shift/su_mean         0.002
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.1700P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2495
_refine_ls_wR_factor_ref         0.2663
_reflns_number_gt                5932
_reflns_number_total             8159
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            cm300450x_si_002.cif
_cod_data_source_block           shelxl
_cod_database_code               4001668