Factors driving the self-assembling of water-soluble calix[4]arene and gemini guests: a combined solution, computational and solid-state study
Bonaccorso, Carmela; Brancatelli, Giovanna; Forte, Giuseppe; Arena, Giuseppe; Geremia, Silvano; Sciotto, Domenico; Sgarlata, Carmelo; RSC Adv.  (2014) –; doi:10.1039/C4RA09353D

data_7218426
_publ_section_title
;
 Factors driving the self-assembling of water-soluble calix[4]arene and
 gemini guests: a combined solution, computational and solid-state study
;
_journal_name_full               'RSC Adv.'
_journal_paper_doi               10.1039/C4RA09353D
_journal_year                    2014
_chemical_formula_sum            'C20 H28 Cl2 N2 O4.5'
_chemical_formula_weight         439.34
_chemical_name_systematic
;
 ?
;
_space_group_IT_number           15
_symmetry_cell_setting           monoclinic
_symmetry_Int_Tables_number      15
_symmetry_space_group_name_Hall  '-C 2yc'
_symmetry_space_group_name_H-M   'C 1 2/c 1'
_atom_sites_solution_hydrogens   geom
_cell_angle_alpha                90
_cell_angle_beta                 90.29(3)
_cell_angle_gamma                90
_cell_formula_units_Z            8
_cell_length_a                   14.2900(10)
_cell_length_b                   30.628(2)
_cell_length_c                   10.624(2)
_cell_measurement_temperature    100(2)
_cell_volume                     4649.8(10)
_computing_structure_refinement  'SHELXL-2013 (Sheldrick, 2013)'
_diffrn_ambient_temperature      100(2)
_diffrn_measured_fraction_theta_full 0.763
_diffrn_measured_fraction_theta_max 0.99
_diffrn_radiation_source         synchrotron
_diffrn_radiation_wavelength     0.7
_diffrn_reflns_Laue_measured_fraction_full 0.763
_diffrn_reflns_Laue_measured_fraction_max 0.99
_diffrn_reflns_point_group_measured_fraction_full 0.763
_diffrn_reflns_point_group_measured_fraction_max 0.99
_diffrn_reflns_theta_full        25
_diffrn_reflns_theta_max         22.797
_diffrn_reflns_theta_min         1.31
_exptl_absorpt_coefficient_mu    0.291
_exptl_absorpt_correction_type   none
_exptl_crystal_density_diffrn    1.255
_exptl_crystal_F_000             1856
_exptl_crystal_size_max          0.12
_exptl_crystal_size_mid          0.05
_exptl_crystal_size_min          0.01
_refine_diff_density_max         1.17
_refine_diff_density_min         -0.502
_refine_diff_density_rms         0.091
_refine_ls_extinction_coef       0.0029(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   1.018
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     282
_refine_ls_number_reflns         3275
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.018
_refine_ls_R_factor_all          0.1207
_refine_ls_R_factor_gt           0.0798
_refine_ls_shift/su_max          0.013
_refine_ls_shift/su_mean         0
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.1328P)^2^+11.5698P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2089
_refine_ls_wR_factor_ref         0.2436
_reflns_number_gt                2103
_reflns_number_total             3275
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            c4ra09353d2.cif
_cod_data_source_block           TAC4
_cod_original_sg_symbol_H-M      'C 2/c'
_cod_original_formula_sum        'C20 H28 Cl2 N2 O4.50'
_cod_database_code               7218426
_shelx_estimated_absorpt_t_min   0.966
_shelx_estimated_absorpt_t_max   0.997