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_7218423
_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            'C64 H80 Cl N4 O20 S3'
_chemical_formula_weight         1356.95
_space_group_IT_number           2
_symmetry_cell_setting           triclinic
_symmetry_Int_Tables_number      2
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_atom_sites_solution_hydrogens   geom
_cell_angle_alpha                113.62(2)
_cell_angle_beta                 101.51(4)
_cell_angle_gamma                102.110(10)
_cell_formula_units_Z            2
_cell_length_a                   14.690(10)
_cell_length_b                   16.860(10)
_cell_length_c                   17.360(10)
_cell_measurement_temperature    100(2)
_cell_volume                     3654(4)
_computing_structure_refinement  'SHELXL-2013 (Sheldrick, 2013)'
_diffrn_ambient_temperature      100(2)
_diffrn_measured_fraction_theta_full 0.76
_diffrn_measured_fraction_theta_max 0.856
_diffrn_radiation_source         synchrotron
_diffrn_radiation_wavelength     0.8
_diffrn_reflns_Laue_measured_fraction_full 0.76
_diffrn_reflns_Laue_measured_fraction_max 0.856
_diffrn_reflns_point_group_measured_fraction_full 0.76
_diffrn_reflns_point_group_measured_fraction_max 0.856
_diffrn_reflns_theta_full        28.685
_diffrn_reflns_theta_max         27.499
_diffrn_reflns_theta_min         9.226
_exptl_absorpt_coefficient_mu    0.281
_exptl_absorpt_correction_type   none
_exptl_crystal_density_diffrn    1.233
_exptl_crystal_F_000             1434
_refine_diff_density_max         0.931
_refine_diff_density_min         -0.69
_refine_diff_density_rms         0.066
_refine_ls_extinction_coef       0.019(5)
_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   1.016
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     983
_refine_ls_number_reflns         10061
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.016
_refine_ls_R_factor_all          0.1168
_refine_ls_R_factor_gt           0.1119
_refine_ls_shift/su_max          0.025
_refine_ls_shift/su_mean         0.002
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.1482P)^2^+7.7732P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2909
_refine_ls_wR_factor_ref         0.2949
_reflns_number_gt                9260
_reflns_number_total             10061
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            c4ra09353d2.cif
_cod_data_source_block           x_squeeze
_cod_database_code               7218423
_shelxl_version_number           2013-4
_shelx_res_checksum              26320