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_7103037
_publ_section_title
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 Simple synthesis of calix[4]arenes in a 1,2-alternate conformation.
;
_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            'C64 H77 O4'
_chemical_formula_weight         910.26
_chemical_name_systematic
;
?
;
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2ybc'
_symmetry_space_group_name_H-M   'P 1 21/c 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                90.00
_cell_angle_beta                 106.46(4)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   14.940(7)
_cell_length_b                   20.167(9)
_cell_length_c                   19.074(7)
_cell_measurement_reflns_used    7904
_cell_measurement_temperature    150(2)
_cell_measurement_theta_max      76.6581
_cell_measurement_theta_min      3.7810
_cell_volume                     5511(4)
_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 0.976
_diffrn_measured_fraction_theta_max 0.976
_diffrn_measurement_device_type  'Oxford Diffraction XCALIBUR'
_diffrn_measurement_method       '\f & \w scans'
_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  0.1178
_diffrn_reflns_av_sigmaI/netI    0.0686
_diffrn_reflns_limit_h_max       18
_diffrn_reflns_limit_h_min       -18
_diffrn_reflns_limit_k_max       25
_diffrn_reflns_limit_k_min       -23
_diffrn_reflns_limit_l_max       23
_diffrn_reflns_limit_l_min       -23
_diffrn_reflns_number            84230
_diffrn_reflns_theta_full        77.70
_diffrn_reflns_theta_max         77.70
_diffrn_reflns_theta_min         3.78
_exptl_absorpt_coefficient_mu    0.509
_exptl_absorpt_correction_T_max  0.936
_exptl_absorpt_correction_T_min  0.748
_exptl_absorpt_correction_type   analytical
_exptl_absorpt_process_details
;
Analytical Absorption (De Meulenaer & Tompa, 1965)
;
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.097
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prism
_exptl_crystal_F_000             1972
_exptl_crystal_size_max          0.28
_exptl_crystal_size_mid          0.15
_exptl_crystal_size_min          0.06
_refine_diff_density_max         0.644
_refine_diff_density_min         -0.541
_refine_diff_density_rms         0.063
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.953
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     603
_refine_ls_number_reflns         11474
_refine_ls_number_restraints     66
_refine_ls_restrained_S_all      0.961
_refine_ls_R_factor_all          0.1345
_refine_ls_R_factor_gt           0.0807
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.1408P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2212
_refine_ls_wR_factor_ref         0.2439
_reflns_number_gt                5307
_reflns_number_total             11474
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            b718278c.txt
_cod_data_source_block           final_used
_cod_original_sg_symbol_H-M      P21/c
_cod_database_code               7103037