Simple synthesis of calix[4]arenes in a 1,2-alternate conformation.
Lhoták, Pavel; Bílá, Alexandra; Budka, Jan; Pojarová, Michaela; Stibor, Ivan; Chemical communications (Cambridge, England)  (2008) 1662–1664; doi:10.1039/b718278c

data_7103036
_publ_section_title
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 Simple synthesis of calix[4]arenes in a 1,2-alternate conformation.
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_journal_issue                   14
_journal_name_full
'Chemical communications (Cambridge, England)'
_journal_page_first              1662
_journal_page_last               1664
_journal_paper_doi               10.1039/b718278c
_journal_year                    2008
_chemical_formula_sum            'C56 H80 O4'
_chemical_formula_weight         817.20
_chemical_name_systematic
;
?
;
_space_group_IT_number           2
_symmetry_cell_setting           triclinic
_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                79.31(4)
_cell_angle_beta                 80.22(5)
_cell_angle_gamma                84.12(5)
_cell_formula_units_Z            2
_cell_length_a                   9.771(4)
_cell_length_b                   13.056(5)
_cell_length_c                   20.194(10)
_cell_measurement_reflns_used    12782
_cell_measurement_temperature    150(2)
_cell_measurement_theta_max      76.5794
_cell_measurement_theta_min      4.4125
_cell_volume                     2488.0(19)
_computing_cell_refinement       'CrysAlis RED, (Oxford Diffraction, 2002)'
_computing_data_collection       'Xcalibur, (Oxford Diffraction, 2002)'
_computing_data_reduction        'CrysAlis RED, (Oxford Diffraction, 2002)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      150(2)
_diffrn_measured_fraction_theta_full 0.928
_diffrn_measured_fraction_theta_max 0.928
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54180
_diffrn_reflns_av_R_equivalents  0.1974
_diffrn_reflns_av_sigmaI/netI    0.1010
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_l_max       24
_diffrn_reflns_limit_l_min       -25
_diffrn_reflns_number            38941
_diffrn_reflns_theta_full        77.92
_diffrn_reflns_theta_max         77.92
_diffrn_reflns_theta_min         4.44
_exptl_absorpt_coefficient_mu    0.507
_exptl_absorpt_correction_T_max  0.902
_exptl_absorpt_correction_T_min  0.767
_exptl_absorpt_correction_type   analytical
_exptl_absorpt_process_details   'Analytical Abs.(De Meulenaer & Tompa, 1965)'
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.091
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       plate
_exptl_crystal_F_000             896
_exptl_crystal_size_max          0.32
_exptl_crystal_size_mid          0.18
_exptl_crystal_size_min          0.06
_refine_diff_density_max         0.937
_refine_diff_density_min         -0.482
_refine_diff_density_rms         0.108
_refine_ls_extinction_coef       0.0119(14)
_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   1.364
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     615
_refine_ls_number_reflns         9889
_refine_ls_number_restraints     63
_refine_ls_restrained_S_all      1.364
_refine_ls_R_factor_all          0.1294
_refine_ls_R_factor_gt           0.1125
_refine_ls_shift/su_max          0.021
_refine_ls_shift/su_mean         0.001
_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          0.3084
_refine_ls_wR_factor_ref         0.3463
_reflns_number_gt                7270
_reflns_number_total             9889
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            b718278c.txt
_cod_data_source_block           final
_cod_original_sg_symbol_H-M      P-1
_cod_database_code               7103036