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_4508312
_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_sum            'C54 H73 N3 O7'
_chemical_formula_weight         876.15
_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                 116.11
_cell_angle_gamma                90.00
_cell_formula_units_Z            8
_cell_length_a                   36.094
_cell_length_b                   12.017
_cell_length_c                   26.253
_cell_measurement_reflns_used    8640
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      18.9807
_cell_measurement_theta_min      2.3410
_cell_volume                     10224.982
_computing_cell_refinement       'SAINT (Bruker, 2003)'
_computing_data_collection       'APEX2 (Bruker, 2003)'
_computing_data_reduction        'SAINT (Bruker, 2003)'
_computing_molecular_graphics    'PLATON (Spek, 2009)'
_computing_publication_material  'SHELXL-97 (Sheldrick, 2008)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 2008)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full 0.798
_diffrn_measured_fraction_theta_max 0.798
_diffrn_measurement_device_type
;
Bruker-Nonius APEX-2 CCD area-detector diffractometer (Bruker-Nonius, 2004)
;
_diffrn_measurement_method       '\f and \w'
_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  0.0943
_diffrn_reflns_av_sigmaI/netI    0.0807
_diffrn_reflns_limit_h_max       36
_diffrn_reflns_limit_h_min       -35
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_k_min       -11
_diffrn_reflns_limit_l_max       28
_diffrn_reflns_limit_l_min       -26
_diffrn_reflns_number            68588
_diffrn_reflns_theta_full        22.94
_diffrn_reflns_theta_max         22.94
_diffrn_reflns_theta_min         1.63
_exptl_absorpt_coefficient_mu    0.075
_exptl_absorpt_correction_T_max  1.000
_exptl_absorpt_correction_T_min  0.802
_exptl_absorpt_correction_type   multi-scan
_exptl_crystal_colour            'translucent colourless'
_exptl_crystal_density_diffrn    1.138
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prismatic
_exptl_crystal_F_000             3792
_exptl_crystal_size_max          .20
_exptl_crystal_size_mid          .15
_exptl_crystal_size_min          .05
_refine_diff_density_max         1.260
_refine_diff_density_min         -0.713
_refine_diff_density_rms         0.147
_refine_ls_extinction_coef       0.0063(11)
_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   2.845
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     563
_refine_ls_number_reflns         5636
_refine_ls_number_restraints     354
_refine_ls_restrained_S_all      2.850
_refine_ls_R_factor_all          0.2241
_refine_ls_R_factor_gt           0.1702
_refine_ls_shift/su_max          0.007
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.1000P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.4374
_refine_ls_wR_factor_ref         0.4506
_reflns_number_gt                3534
_reflns_number_total             5636
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            cg400996w_si_002.cif
_cod_data_source_block           iopc231
_cod_original_cell_volume        10225.0
_cod_original_sg_symbol_H-M      C2/c
_cod_database_code               4508312