Functionalization in Flexible Porous Solids: Effects on the Pore Opening and the Host-Guest Interactions
Thomas Devic; Patricia Horcajada; Christian Serre; Fabrice Salles; Guillaume Maurin; Béatrice Moulin; Daniela Heurtaux; Guillaume Clet; Alexandre Vimont; Jean-Marc Grenèche; Benjamin Le Ouay; Florian Moreau; Emmanuel Magnier; Yaroslav Filinchuk; Jerôme Marrot; Jean-Claude Lavalley; Marco Daturi; Gérard Férey; Journal of the American Chemical Society 132 (2010) 1127–1136; doi:10.1021/ja9092715

data_4101821
_publ_section_title
;
 Functionalization in Flexible Porous Solids: Effects on the Pore Opening
 and the Host-Guest Interactions
;
_journal_name_full               'Journal of the American Chemical Society'
_journal_page_first              1127
_journal_page_last               1136
_journal_paper_doi               10.1021/ja9092715
_journal_volume                  132
_journal_year                    2010
_chemical_formula_sum            'C8 H4 Cl Fe O5'
_chemical_formula_weight         271.41
_chemical_name_systematic
; 
 ? 
;
_space_group_IT_number           74
_symmetry_cell_setting           orthorhombic
_symmetry_space_group_name_Hall  '-I 2b 2'
_symmetry_space_group_name_H-M   'I m m a'
_atom_sites_solution_hydrogens   none
_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            4
_cell_length_a                   18.40(2)
_cell_length_b                   6.935(7)
_cell_length_c                   11.075(11)
_cell_measurement_reflns_used    408
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      21.24
_cell_measurement_theta_min      3.36
_cell_volume                     1413(3)
_computing_cell_refinement       'Bruker APEX2'
_computing_data_collection       'Bruker APEX2'
_computing_data_reduction        'Bruker SAINT'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      293(2)
_diffrn_detector_area_resol_mean 512x512
_diffrn_measured_fraction_theta_full 0.979
_diffrn_measured_fraction_theta_max 0.979
_diffrn_measurement_device_type  'CCD area detector'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.2871
_diffrn_reflns_av_sigmaI/netI    0.1691
_diffrn_reflns_limit_h_max       21
_diffrn_reflns_limit_h_min       -21
_diffrn_reflns_limit_k_max       7
_diffrn_reflns_limit_k_min       -8
_diffrn_reflns_limit_l_max       13
_diffrn_reflns_limit_l_min       -13
_diffrn_reflns_number            7865
_diffrn_reflns_theta_full        25.50
_diffrn_reflns_theta_max         25.50
_diffrn_reflns_theta_min         2.15
_exptl_absorpt_coefficient_mu    1.252
_exptl_absorpt_correction_T_max  0.9876
_exptl_absorpt_correction_T_min  0.7878
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'SADABS (Sheldrick, V2.10)'
_exptl_crystal_colour            orange
_exptl_crystal_density_diffrn    1.275
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       needle
_exptl_crystal_F_000             540
_exptl_crystal_size_max          0.20
_exptl_crystal_size_mid          0.02
_exptl_crystal_size_min          0.01
_refine_diff_density_max         0.958
_refine_diff_density_min         -0.808
_refine_diff_density_rms         0.201
_refine_ls_extinction_coef       0.019(7)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc^2^\l^3^/sin(2\q)]^-1/4^
_refine_ls_extinction_method     SHELXL
_refine_ls_goodness_of_fit_ref   1.019
_refine_ls_hydrogen_treatment    none
_refine_ls_matrix_type           full
_refine_ls_number_parameters     58
_refine_ls_number_reflns         729
_refine_ls_number_restraints     1
_refine_ls_restrained_S_all      1.019
_refine_ls_R_factor_all          0.1781
_refine_ls_R_factor_gt           0.1077
_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^)+(0.1703P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2540
_refine_ls_wR_factor_ref         0.2881
_reflns_number_gt                421
_reflns_number_total             729
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ja9092715_si_001_1.cif
_cod_data_source_block           td16
_cod_database_code               4101821