An integrated approach to the study of the recognition of guests containing CH3 and CH2 acidic groups by differently rigidified cone p-tert-butylcalix[4]arene derivativesElectronic supplementary information (ESI) available: experimental conditions used for calorimetric measurements. See http://www.rsc.org/suppdata/nj/b3/b308996g/
Arena, Giuseppe; Contino, Annalinda; Longo, Elisa; Spoto, Giuseppe; Arduini, Arturo; Pochini, Andrea; Secchi, Andrea; Massera, Chiara; Ugozzoli, Franco; New Journal of Chemistry 28 (2004) 56–; doi:10.1039/b308996g

data_7050180
_publ_section_title
;
 An integrated approach to the study of the recognition of guests
 containing CH3 and CH2 acidic groups by differently rigidified cone
 p-tert-butylcalix[4]arene derivativesElectronic supplementary
 information (ESI) available: experimental conditions used for
 calorimetric measurements. See
 http://www.rsc.org/suppdata/nj/b3/b308996g/
;
_journal_issue                   1
_journal_name_full               'New Journal of Chemistry'
_journal_page_first              56
_journal_paper_doi               10.1039/b308996g
_journal_volume                  28
_journal_year                    2004
_chemical_formula_sum            'C54 H71 N O6'
_chemical_formula_weight         830.12
_space_group_IT_number           2
_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                90.268(5)
_cell_angle_beta                 114.159(5)
_cell_angle_gamma                88.532(5)
_cell_formula_units_Z            2
_cell_length_a                   12.064(5)
_cell_length_b                   19.817(5)
_cell_length_c                   11.242(5)
_cell_measurement_temperature    293(2)
_cell_volume                     2451.4(16)
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full 0.991
_diffrn_measured_fraction_theta_max 0.991
_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  0.0000
_diffrn_reflns_av_sigmaI/netI    0.2416
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_k_max       24
_diffrn_reflns_limit_k_min       -24
_diffrn_reflns_limit_l_max       13
_diffrn_reflns_limit_l_min       0
_diffrn_reflns_number            9264
_diffrn_reflns_theta_full        25.71
_diffrn_reflns_theta_max         25.71
_diffrn_reflns_theta_min         1.85
_exptl_absorpt_coefficient_mu    0.072
_exptl_crystal_density_diffrn    1.125
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             900
_refine_diff_density_max         0.460
_refine_diff_density_min         -0.226
_refine_diff_density_rms         0.062
_refine_ls_extinction_coef       0.0016(6)
_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   0.832
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     549
_refine_ls_number_reflns         9264
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      0.832
_refine_ls_R_factor_all          0.2354
_refine_ls_R_factor_gt           0.0765
_refine_ls_shift/su_max          14.004
_refine_ls_shift/su_mean         0.261
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0695P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1853
_refine_ls_wR_factor_ref         0.1980
_reflns_number_gt                1957
_reflns_number_total             9264
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            b308996g.txt
_cod_data_source_block           dc3tbs1
_cod_database_code               7050180