Generating Flexibility in Inclusion Compounds that Possess Solvent-Accessible Voids: An Alternative Route to Control Pore Size in Three-Dimensional Nanoporous Molecular Crystals
Oueslati, Issam; Paixão, José A.; Rodrigues, Vítor H.; Suwinska, Kinga; Lesniewska, Barbara; Shkurenko, Aleksander; Eusébio, M. Ermelinda S.; Vicens, Jacques; Maria, Teresa M. R.; Ramalho, Amílcar L.; Crystal Growth & Design 13 (2013) 4512–; doi:10.1021/cg400996w

data_4508313
_publ_section_title
;
 Generating Flexibility in Inclusion Compounds that Possess
 Solvent-Accessible Voids: An Alternative Route to Control Pore Size in
 Three-Dimensional Nanoporous Molecular Crystals
;
_journal_issue                   10
_journal_name_full               'Crystal Growth &amp; Design'
_journal_page_first              4512
_journal_paper_doi               10.1021/cg400996w
_journal_volume                  13
_journal_year                    2013
_chemical_formula_moiety         'C50 H64 N2 O6, C3 H8 O, C2 H3 N'
_chemical_formula_sum            'C55 H75 N3 O7'
_chemical_formula_weight         890.18
_chemical_name_common            IOBP54
_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                 115.979(2)
_cell_angle_gamma                90.00
_cell_formula_units_Z            8
_cell_length_a                   36.004(1)
_cell_length_b                   12.0390(5)
_cell_length_c                   26.561(1)
_cell_measurement_reflns_used    60376
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      23.26
_cell_measurement_theta_min      2.75
_cell_volume                     10349.6(7)
_computing_cell_refinement
'Denzo and Scalepak (Otwinowski & Minor, 1997)'
_computing_data_collection
'Collect data collection software (Nonius B.V., 1998)'
_computing_data_reduction
'Denzo and Scalepak (Otwinowski & Minor, 1997)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 2008)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      100(2)
_diffrn_detector_area_resol_mean 8.3
_diffrn_measured_fraction_theta_full 0.985
_diffrn_measured_fraction_theta_max 0.985
_diffrn_measurement_device_type  KappaApexII
_diffrn_measurement_method       '\f and \w 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  0.3015
_diffrn_reflns_av_sigmaI/netI    0.1588
_diffrn_reflns_limit_h_max       35
_diffrn_reflns_limit_h_min       -35
_diffrn_reflns_limit_k_max       11
_diffrn_reflns_limit_k_min       -11
_diffrn_reflns_limit_l_max       26
_diffrn_reflns_limit_l_min       -26
_diffrn_reflns_number            41377
_diffrn_reflns_theta_full        20.68
_diffrn_reflns_theta_max         20.82
_diffrn_reflns_theta_min         2.75
_exptl_absorpt_coefficient_mu    0.075
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.143
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             3856
_exptl_crystal_size_max          0.2
_exptl_crystal_size_mid          0.1
_exptl_crystal_size_min          0.05
_refine_diff_density_max         1.056
_refine_diff_density_min         -0.330
_refine_diff_density_rms         0.082
_refine_ls_extinction_coef       0.0000
_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   1.02
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     604
_refine_ls_number_reflns         5237
_refine_ls_number_restraints     13
_refine_ls_restrained_S_all      1.03
_refine_ls_R_factor_all          0.203
_refine_ls_R_factor_gt           0.118
_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^)+(0.1453P)^2^+61.6186P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.273
_refine_ls_wR_factor_ref         0.312
_reflns_number_gt                5237
_reflns_number_total             5415
_reflns_threshold_expression     >2\s(I)
_cod_data_source_file            cg400996w_si_003.cif
_cod_data_source_block
C:\Documents_and_Settings\Kinga_Suwinska\Moje_dokumenty\Crystals\BARBARA\IOBP54\iobp54.CIF
_cod_original_cell_volume        10349.6(8)
_cod_original_sg_symbol_H-M      C2/c
_cod_database_code               4508313