The Effect of Specific Solvent-Solute Interactions on Complexation of Alkali-Metal Cations by a Lower-Rim Calix[4]arene Amide Derivative
Gordan Horvat; Vladimir Stilinović; Branko Kaitner; Leo Frkanec; Vladislav Tomišić; Inorganic Chemistry 52 (2013) 12702–12712; doi:10.1021/ic4019184

data_4336610
_publ_contact_author_address
;Department of Chemistry
University of Zagreb
Zagreb
Croatia
;
_publ_contact_author_email       vstilinovic@chem.pmf.hr
_publ_contact_author_fax         '+385 1 4606341'
_publ_contact_author_name        'Stilinovic\'c, Vladimir'
_publ_contact_author_phone       '+385 1 4606371'
_publ_section_title
;
 The Effect of Specific Solvent-Solute Interactions on Complexation of
 Alkali-Metal Cations by a Lower-Rim Calix[4]arene Amide Derivative
;
_journal_name_full               'Inorganic Chemistry'
_journal_page_first              12702
_journal_page_last               12712
_journal_paper_doi               10.1021/ic4019184
_journal_volume                  52
_journal_year                    2013
_chemical_formula_moiety         'C83 H121 Li N5 O8, Cl O4'
_chemical_formula_sum            'C83 H121 Cl Li N5 O12'
_chemical_formula_weight         1423.24
_chemical_name_systematic
;
5,11,17,23-tetra-tert-butyl-25,26,27,28-tetrakis(N-hexylaminocarbonylmethoxy)
calix[4]arene-sodium perchlorate-benzonitrile
;
_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_conform_dict_location     ftp://ftp.iucr.org/pub/cif_core.dic
_audit_conform_dict_name         cif_core.dic
_audit_conform_dict_version      2.4
_audit_creation_date             2013-07-07T13:32:48-00:00
_audit_creation_method           'WinGX routine CIF_UPDATE'
_cell_angle_alpha                90
_cell_angle_beta                 105.781(7)
_cell_angle_gamma                90
_cell_formula_units_Z            8
_cell_length_a                   31.569(2)
_cell_length_b                   15.806(9)
_cell_length_c                   35.945(3)
_cell_measurement_temperature    150.0(2)
_cell_volume                     17260(10)
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      150.0(2)
_diffrn_measured_fraction_theta_full 0.954
_diffrn_measured_fraction_theta_max 0.954
_diffrn_measurement_device_type
;
Oxford Diffraction Xcalibur CCD
diffractometer
;
_diffrn_measurement_method       '\w scan'
_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  0.0545
_diffrn_reflns_av_unetI/netI     0.1574
_diffrn_reflns_limit_h_max       37
_diffrn_reflns_limit_h_min       -33
_diffrn_reflns_limit_k_max       18
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_l_max       34
_diffrn_reflns_limit_l_min       -42
_diffrn_reflns_number            33490
_diffrn_reflns_theta_full        25
_diffrn_reflns_theta_max         25
_diffrn_reflns_theta_min         3.87
_diffrn_standards_number         27
_exptl_absorpt_coefficient_mu    0.102
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.095
_exptl_crystal_description       plate
_exptl_crystal_F_000             6160
_exptl_crystal_size_max          0.21
_exptl_crystal_size_mid          0.16
_exptl_crystal_size_min          0.09
_platon_squeeze_details
;
;
_refine_diff_density_max         1.407
_refine_diff_density_min         -1.151
_refine_diff_density_rms         0.109
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.169
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     974
_refine_ls_number_reflns         14497
_refine_ls_number_restraints     350
_refine_ls_restrained_S_all      1.213
_refine_ls_R_factor_all          0.221
_refine_ls_R_factor_gt           0.1419
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.2000P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.3791
_refine_ls_wR_factor_ref         0.4099
_reflns_number_gt                5779
_reflns_number_total             14497
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ic4019184_si_001.cif
_cod_data_source_block           opti_radno
_cod_original_sg_symbol_H-M      'C 2/c'
_cod_database_code               4336610