?-C?O provides access to the cavity in acyl calix[4]arenes: A comparative study of crystal structures
Pojarova, Michaela; Ananchenko, Gennady S.; Udachin, Konstantin A.; Perret, Florent; Coleman, Anthony W.; Ripmeester, John A.; New Journal of Chemistry 31 (2007) 871–; doi:10.1039/b700308k

data_7053704
_publ_section_title
;
 ?-C?O provides access to the cavity in acyl calix[4]arenes: A comparative
 study of crystal structures
;
_journal_issue                   6
_journal_name_full               'New Journal of Chemistry'
_journal_page_first              871
_journal_paper_doi               10.1039/b700308k
_journal_volume                  31
_journal_year                    2007
_chemical_formula_sum            'C52 H72 O4'
_chemical_formula_weight         761.10
_chemical_name_common            para-n-hexylcalix(4)arene
_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                78.182(2)
_cell_angle_beta                 74.463(2)
_cell_angle_gamma                88.892(2)
_cell_formula_units_Z            2
_cell_length_a                   11.0862(15)
_cell_length_b                   14.413(2)
_cell_length_c                   14.802(2)
_cell_measurement_temperature    125(2)
_cell_volume                     2228.8(5)
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      125(2)
_diffrn_measured_fraction_theta_full 0.963
_diffrn_measured_fraction_theta_max 0.963
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71070
_diffrn_reflns_av_R_equivalents  0.0291
_diffrn_reflns_av_sigmaI/netI    0.0353
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_k_max       20
_diffrn_reflns_limit_k_min       -20
_diffrn_reflns_limit_l_max       20
_diffrn_reflns_limit_l_min       -20
_diffrn_reflns_number            28230
_diffrn_reflns_theta_full        30.01
_diffrn_reflns_theta_max         30.01
_diffrn_reflns_theta_min         1.46
_exptl_absorpt_coefficient_mu    0.069
_exptl_absorpt_correction_T_max  0.9965
_exptl_absorpt_correction_T_min  0.9661
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   sadabs
_exptl_crystal_colour            yellowish
_exptl_crystal_density_diffrn    1.134
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       plate
_exptl_crystal_F_000             832
_exptl_crystal_size_max          0.50
_exptl_crystal_size_mid          0.30
_exptl_crystal_size_min          0.05
_refine_diff_density_max         0.385
_refine_diff_density_min         -0.352
_refine_diff_density_rms         0.044
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.031
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     513
_refine_ls_number_reflns         12547
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.031
_refine_ls_R_factor_all          0.0628
_refine_ls_R_factor_gt           0.0465
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0676P)^2^+0.6171P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1263
_refine_ls_wR_factor_ref         0.1410
_reflns_number_gt                9747
_reflns_number_total             12547
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            b700308ksup1.cif
_cod_data_source_block           mishka8
_cod_original_sg_symbol_H-M      P-1
_cod_database_code               7053704