Solvent Induced Pseudopolymorphism in a Calixarene-Based Porous Host Framework
Tedesco, Consiglia; Erra, Loredana; Immediata, Ivano; Gaeta, Carmine; Brunelli, Michela; Merlini, Marco; Meneghini, Carlo; Pattison, Philip; Neri, Placido; Crystal Growth & Design 10 (2010) 1527–; doi:10.1021/cg900719f

data_4502224
_publ_section_title
;
 Solvent Induced Pseudopolymorphism in a Calixarene-Based Porous Host
 Framework
;
_journal_issue                   4
_journal_name_full               'Crystal Growth &amp; Design'
_journal_page_first              1527
_journal_paper_doi               10.1021/cg900719f
_journal_volume                  10
_journal_year                    2010
_chemical_formula_moiety         '2 (C38 O6 H44), 3(C2 N1 H3), 2(H2 O)'
_chemical_formula_sum            'C41 H50.5 N1.5 O7'
_chemical_formula_weight         676.33
_chemical_name_systematic
; 
 ? 
;
_space_group_IT_number           4
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  'P 2yb'
_symmetry_space_group_name_H-M   'P 1 21 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                 91.643(2)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   12.726(5)
_cell_length_b                   19.182(5)
_cell_length_c                   15.583(5)
_cell_measurement_temperature    293(2)
_cell_volume                     3802(2)
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full 0.980
_diffrn_measured_fraction_theta_max 0.980
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_wavelength     0.80000(3)
_diffrn_reflns_av_R_equivalents  0.0632
_diffrn_reflns_av_sigmaI/netI    0.0261
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_k_max       19
_diffrn_reflns_limit_k_min       -19
_diffrn_reflns_limit_l_max       16
_diffrn_reflns_limit_l_min       -16
_diffrn_reflns_number            29105
_diffrn_reflns_theta_full        24.65
_diffrn_reflns_theta_max         24.65
_diffrn_reflns_theta_min         1.90
_exptl_absorpt_coefficient_mu    0.080
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            white
_exptl_crystal_density_diffrn    1.181
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             1452
_refine_diff_density_max         0.715
_refine_diff_density_min         -0.342
_refine_diff_density_rms         0.061
_refine_ls_abs_structure_details 'Flack H D (1983), Acta Cryst. A39, 876-881'
_refine_ls_abs_structure_Flack   0(10)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.857
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     882
_refine_ls_number_reflns         4585
_refine_ls_number_restraints     1
_refine_ls_restrained_S_all      0.857
_refine_ls_R_factor_all          0.0644
_refine_ls_R_factor_gt           0.0620
_refine_ls_shift/su_max          0.016
_refine_ls_shift/su_mean         0.003
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.1307P)^2^+10.1699P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1638
_refine_ls_wR_factor_ref         0.1678
_reflns_number_gt                4441
_reflns_number_total             4585
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            cg900719f_si_001.cif
_cod_data_source_block           c
_cod_original_cell_volume        3802.4(5)
_cod_original_sg_symbol_H-M      'P 21'
_cod_database_code               4502224