Calixarene-based molecular capsule from olefin metathesis
Hailu, Shimelis T.; Butcher, Ray J.; Hudrlik, Paul F.; Hudrlik, Anne M.; Acta Crystallographica Section E 69 (2013) o1001–o1002; doi:10.1107/S1600536813014438

data_2238181
_publ_section_title
;
 Calixarene-based molecular capsule from olefin metathesis
;
_journal_coeditor_code           HG5315
_journal_issue                   7
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              o1001
_journal_page_last               o1002
_journal_paper_doi               10.1107/S1600536813014438
_journal_volume                  69
_journal_year                    2013
_chemical_formula_iupac          'C72 H72 O8, C6 H6'
_chemical_formula_moiety         'C72 H72 O8, C6 H6'
_chemical_formula_sum            'C78 H78 O8'
_chemical_formula_weight         1143.40
_chemical_name_systematic
'15,20,46,51,64,69,74,79-Octaoxatridecacyclo[32.28.8.8^3,28^.1^13,53^.1^22,44^.0^9,14^.0^21,26^.0^38,70^.0^40,45^.0^52,57^.0^59,63^.0^7,80^.0^32,73^]octaconta-1(63),3,5,7(80),9(14),10,12,21,23,25,28(73),29,31,34,36,38(70),40,42,44,52,54,56,59,61-tetracosaene benzene monosolvate'
_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                 103.929(7)
_cell_angle_gamma                90.00
_cell_formula_units_Z            2
_cell_length_a                   14.8804(10)
_cell_length_b                   17.3004(11)
_cell_length_c                   12.1888(8)
_cell_measurement_reflns_used    1980
_cell_measurement_temperature    123(2)
_cell_measurement_theta_max      75.5444
_cell_measurement_theta_min      3.0559
_cell_volume                     3045.6(4)
_computing_cell_refinement
;
CrysAlis PRO (Agilent, 2012)
;
_computing_data_collection
;
CrysAlis PRO (Agilent, 2012)
;
_computing_data_reduction
;
CrysAlis RED (Agilent, 2012)
;
_computing_molecular_graphics    'SHELXTL (Sheldrick, 2008)'
_computing_publication_material  'SHELXTL (Sheldrick, 2008)'
_computing_structure_refinement  'SHELXL97 (Sheldrick, 2008)'
_computing_structure_solution    'SHELXS97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      123(2)
_diffrn_detector_area_resol_mean 10.5081
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.973
_diffrn_measurement_device_type  'Agilent Xcalibur (Ruby, Gemini)'
_diffrn_measurement_method       '\w scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'Enhance (Cu) X-ray Source'
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54178
_diffrn_reflns_av_R_equivalents  0.0000
_diffrn_reflns_av_sigmaI/netI    0.0482
_diffrn_reflns_limit_h_max       18
_diffrn_reflns_limit_h_min       -18
_diffrn_reflns_limit_k_max       21
_diffrn_reflns_limit_k_min       -21
_diffrn_reflns_limit_l_max       14
_diffrn_reflns_limit_l_min       -15
_diffrn_reflns_number            9972
_diffrn_reflns_theta_full        67.50
_diffrn_reflns_theta_max         75.91
_diffrn_reflns_theta_min         3.06
_exptl_absorpt_coefficient_mu    0.624
_exptl_absorpt_correction_T_max  0.982
_exptl_absorpt_correction_T_min  0.795
_exptl_absorpt_correction_type   analytical
_exptl_absorpt_process_details
;
(CrysAlis PRO; Agilent, 2012; Clark & Reid, 1995)
;
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.247
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       plate
_exptl_crystal_F_000             1220
_exptl_crystal_size_max          0.8665
_exptl_crystal_size_mid          0.3468
_exptl_crystal_size_min          0.0292
_refine_diff_density_max         1.034
_refine_diff_density_min         -0.236
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.998
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     415
_refine_ls_number_reflns         9972
_refine_ls_number_restraints     10
_refine_ls_restrained_S_all      0.998
_refine_ls_R_factor_all          0.1252
_refine_ls_R_factor_gt           0.0777
_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^)+(0.1443P)^2^] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2183
_refine_ls_wR_factor_ref         0.2488
_reflns_number_gt                5548
_reflns_number_total             9972
_reflns_threshold_expression     I>2sigma(I)
_cod_data_source_file            hg5315.cif
_cod_data_source_block           I
_cod_original_cell_volume        3045.6(3)
_cod_original_sg_symbol_H-M      'P 21/c'
_cod_database_code               2238181
_cod_database_fobs_code          2238181