Synthesis and self-assembly of thio derivatives of calix[4]arene on noble metal surfaces.
Genorio, Bostjan; He, Tao; Meden, Anton; Polanc, Slovenko; Jamnik, Janko; Tour, James M.; Langmuir : the ACS journal of surfaces and colloids 24 (2008) 11523–11532; doi:10.1021/la802197u

data_4503880
_publ_section_title
;
 Synthesis and self-assembly of thio derivatives of calix[4]arene on noble
 metal surfaces.
;
_journal_issue                   20
_journal_name_full
'Langmuir : the ACS journal of surfaces and colloids'
_journal_page_first              11523
_journal_page_last               11532
_journal_paper_doi               10.1021/la802197u
_journal_volume                  24
_journal_year                    2008
_chemical_formula_moiety         'C48 H56 O8 S4'
_chemical_formula_sum            'C48 H56 O8 S4'
_chemical_formula_weight         889.2
_chemical_name_systematic
'Cone 5,11,17,23-Tetrakis(thioacetyl)-25,26,27,28-tetra-i-propoxycalix[4]arene'
_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'
_cell_angle_alpha                94.0407(5)
_cell_angle_beta                 101.2053(5)
_cell_angle_gamma                97.7243(6)
_cell_formula_units_Z            4
_cell_length_a                   10.41780(10)
_cell_length_b                   18.8714(2)
_cell_length_c                   24.8164(3)
_cell_measurement_reflns_used    16950
_cell_measurement_temperature    150
_cell_measurement_theta_max      27.1
_cell_measurement_theta_min      2.55
_cell_volume                     4718.97(9)
_computing_cell_refinement       'DENZO and SCALEPACK'
_computing_data_collection       'Nonius COLLECT Software'
_computing_data_reduction        'xtal ADDREF SORTRF'
_computing_molecular_graphics    xtal
_computing_publication_material  'xtal BONDLA CIFIO'
_computing_structure_refinement  'xtal CRYLSQ'
_computing_structure_solution    xtal
_diffrn_ambient_temperature      150
_diffrn_detector_area_resol_mean 0.055
_diffrn_measured_fraction_theta_full 0.995
_diffrn_measured_fraction_theta_max 0.995
_diffrn_measurement_device_type  'Nonius KappaCCD diffractometer'
_diffrn_measurement_method
;
\w scans at \k=55\%
;
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     .71073
_diffrn_reflns_av_sigmaI/netI    .077
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       0
_diffrn_reflns_limit_k_max       23
_diffrn_reflns_limit_k_min       -24
_diffrn_reflns_limit_l_max       31
_diffrn_reflns_limit_l_min       -31
_diffrn_reflns_number            20457
_diffrn_reflns_theta_full        26.37
_diffrn_reflns_theta_max         26.37
_diffrn_reflns_theta_min         2.65
_exptl_absorpt_coefficient_mu    .252
_exptl_absorpt_correction_T_max  0.975
_exptl_absorpt_correction_T_min  0.959
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
DENZO and SCALEPACK
based on the redundancy of symmetry-related
measurements
;
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.251
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             1888
_exptl_crystal_size_max          0.18
_exptl_crystal_size_mid          0.14
_exptl_crystal_size_min          0.10
_refine_diff_density_max         .635
_refine_diff_density_min         -.504
_refine_ls_abs_structure_details none
_refine_ls_extinction_coef       .00000
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_all   1.027
_refine_ls_goodness_of_fit_ref   1.043
_refine_ls_hydrogen_treatment    noref
_refine_ls_matrix_type           full
_refine_ls_number_constraints    0
_refine_ls_number_parameters     1081
_refine_ls_number_reflns         10836
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          .108
_refine_ls_R_factor_gt           .050
_refine_ls_shift/su_max          .001
_refine_ls_structure_factor_coef F
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_all         .068
_refine_ls_wR_factor_ref         .051
_reflns_d_resolution_high        .8
_reflns_d_resolution_low         7.691
_reflns_Friedel_coverage         0
_reflns_limit_h_max              13
_reflns_limit_h_min              0
_reflns_limit_k_max              23
_reflns_limit_k_min              -23
_reflns_limit_l_max              30
_reflns_limit_l_min              -30
_reflns_number_gt                11107
_reflns_number_total             19037
_reflns_threshold_expression     'F    > 2.00 sig(F   )'
_cod_data_source_file            la802197u_si_002.cif
_cod_data_source_block           k1301
_cod_original_sg_symbol_Hall     -p_1
_cod_database_code               4503880