?-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_7053707
_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            'C44 H48 O8'
_chemical_formula_weight         704.82
_chemical_name_common            parabutanoylcalix(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                86.4720(10)
_cell_angle_beta                 76.9620(10)
_cell_angle_gamma                86.2500(10)
_cell_formula_units_Z            2
_cell_length_a                   9.0322(7)
_cell_length_b                   13.6639(11)
_cell_length_c                   15.2661(12)
_cell_measurement_temperature    125(2)
_cell_volume                     1829.4(3)
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      125(2)
_diffrn_measured_fraction_theta_full 0.983
_diffrn_measured_fraction_theta_max 0.983
_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  0.0151
_diffrn_reflns_av_sigmaI/netI    0.0182
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_k_max       18
_diffrn_reflns_limit_k_min       -18
_diffrn_reflns_limit_l_max       21
_diffrn_reflns_limit_l_min       -21
_diffrn_reflns_number            23054
_diffrn_reflns_theta_full        29.58
_diffrn_reflns_theta_max         29.58
_diffrn_reflns_theta_min         1.37
_exptl_absorpt_coefficient_mu    0.087
_exptl_absorpt_correction_T_max  0.9786
_exptl_absorpt_correction_T_min  0.9578
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   sadabs
_exptl_crystal_density_diffrn    1.280
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             752
_exptl_crystal_size_max          0.50
_exptl_crystal_size_mid          0.50
_exptl_crystal_size_min          0.25
_refine_diff_density_max         0.522
_refine_diff_density_min         -0.389
_refine_diff_density_rms         0.049
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.038
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     473
_refine_ls_number_reflns         10102
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.038
_refine_ls_R_factor_all          0.0493
_refine_ls_R_factor_gt           0.0436
_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^)+(0.0689P)^2^+0.6336P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1211
_refine_ls_wR_factor_ref         0.1273
_reflns_number_gt                8820
_reflns_number_total             10102
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            b700308ksup1.cif
_cod_data_source_block           gena47
_cod_original_cell_volume        1829.4(2)
_cod_original_sg_symbol_H-M      P-1
_cod_database_code               7053707