Association and orientation of C70 on complexation with calix[5]arene
Atwood, Jerry L.; Barbour, Leonard J.; Heaven, Michael W.; Raston, Colin L.; Chemical Communications (Cambridge, United Kingdom)  (2003) 2270–2271; doi:10.1039/b306411p

data_7113446
_publ_section_title
;
 Association and orientation of C70 on complexation with calix[5]arene
;
_journal_coden_ASTM              CHCOFS
_journal_issue                   18
_journal_name_full
;
 Chemical Communications (Cambridge, United Kingdom)
;
_journal_page_first              2270
_journal_page_last               2271
_journal_paper_doi               10.1039/b306411p
_journal_year                    2003
_chemical_formula_sum            'C105 H30 O5'
_chemical_formula_weight         1371.29
_chemical_name_common            Calix[5]arene:C70
_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                 104.525(2)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   19.710(3)
_cell_length_b                   14.582(2)
_cell_length_c                   20.427(3)
_cell_measurement_temperature    120(2)
_cell_volume                     5683.3(14)
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      120(2)
_diffrn_measured_fraction_theta_full 0.912
_diffrn_measured_fraction_theta_max 0.912
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_type           Synchrotron
_diffrn_radiation_wavelength     0.68600
_diffrn_reflns_av_R_equivalents  0.0448
_diffrn_reflns_av_sigmaI/netI    0.0603
_diffrn_reflns_limit_h_max       27
_diffrn_reflns_limit_h_min       -23
_diffrn_reflns_limit_k_max       9
_diffrn_reflns_limit_k_min       -20
_diffrn_reflns_limit_l_max       25
_diffrn_reflns_limit_l_min       -27
_diffrn_reflns_number            37334
_diffrn_reflns_theta_full        29.40
_diffrn_reflns_theta_max         29.40
_diffrn_reflns_theta_min         1.99
_exptl_absorpt_coefficient_mu    0.098
_exptl_absorpt_correction_T_max  0.9951
_exptl_absorpt_correction_T_min  0.9922
_exptl_crystal_colour            'dark red'
_exptl_crystal_density_diffrn    1.603
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prism
_exptl_crystal_F_000             2800
_exptl_crystal_size_max          0.08
_exptl_crystal_size_mid          0.05
_exptl_crystal_size_min          0.05
_refine_diff_density_max         1.665
_refine_diff_density_min         -0.823
_refine_diff_density_rms         0.200
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.695
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     788
_refine_ls_number_reflns         15903
_refine_ls_number_restraints     10
_refine_ls_restrained_S_all      1.698
_refine_ls_R_factor_all          0.1840
_refine_ls_R_factor_gt           0.1492
_refine_ls_shift/su_max          0.037
_refine_ls_shift/su_mean         0.002
_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          0.4027
_refine_ls_wR_factor_ref         0.4357
_reflns_number_gt                11230
_reflns_number_total             15903
_reflns_threshold_expression     >2sigma(I)
_cod_duplicate_entry             7104784
_cod_data_source_file            b306411p.txt
_cod_data_source_block           SSB0070.CIF
_cod_original_sg_symbol_H-M      P21/c
_cod_database_code               7113446