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_4502223
_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         'C38 H44 O6, C H Cl3, H2 O1'
_chemical_formula_sum            'C39 H47 Cl3 O7'
_chemical_formula_weight         734.12
_chemical_name_systematic
; 
 ? 
;
_space_group_IT_number           2
_symmetry_cell_setting           triclinic
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                85.03(2)
_cell_angle_beta                 87.27(2)
_cell_angle_gamma                75.26(2)
_cell_formula_units_Z            2
_cell_length_a                   9.993(3)
_cell_length_b                   11.259(3)
_cell_length_c                   17.330(4)
_cell_measurement_temperature    294(2)
_cell_volume                     1877.9(9)
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SIR-97 (Altomare, 1994)'
_diffrn_ambient_temperature      295(2)
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.999
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71069
_diffrn_reflns_av_R_equivalents  0.0673
_diffrn_reflns_av_sigmaI/netI    0.0888
_diffrn_reflns_limit_h_max       9
_diffrn_reflns_limit_h_min       -9
_diffrn_reflns_limit_k_max       0
_diffrn_reflns_limit_k_min       -11
_diffrn_reflns_limit_l_max       17
_diffrn_reflns_limit_l_min       -17
_diffrn_reflns_number            4182
_diffrn_reflns_theta_full        20.81
_diffrn_reflns_theta_max         20.81
_diffrn_reflns_theta_min         2.11
_exptl_absorpt_coefficient_mu    0.292
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            white
_exptl_crystal_density_diffrn    1.298
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prism
_exptl_crystal_F_000             776
_exptl_crystal_size_max          0.45
_exptl_crystal_size_mid          0.33
_exptl_crystal_size_min          0.27
_refine_diff_density_max         0.428
_refine_diff_density_min         -0.379
_refine_diff_density_rms         0.085
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.988
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     437
_refine_ls_number_reflns         3921
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      0.988
_refine_ls_R_factor_all          0.1623
_refine_ls_R_factor_gt           0.0766
_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^)+(0.1893P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2128
_refine_ls_wR_factor_ref         0.2727
_reflns_number_gt                1955
_reflns_number_total             3921
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            cg900719f_si_001.cif
_cod_data_source_block           aga6
_cod_database_code               4502223