Endo- versus?exo-cavity interplay of p-benzylcalix[4]arene with spheroidal molecules
Makha, Mohamed; Raston, Colin L.; Sobolev, Alexandre N.; Barbour, Leonard J.; Turner, Peter; CrystEngComm 8 (2006) 306–; doi:10.1039/b600550k

data_7203270
_publ_section_title
;
 Endo- versus?exo-cavity interplay of p-benzylcalix[4]arene with
 spheroidal molecules
;
_journal_issue                   4
_journal_name_full               CrystEngComm
_journal_page_first              306
_journal_paper_doi               10.1039/b600550k
_journal_volume                  8
_journal_year                    2006
_chemical_formula_moiety         '(C56 H48 O4), 2(C60), H2 O'
_chemical_formula_sum            'C176 H50 O5'
_chemical_formula_weight         2244.16
_chemical_name_systematic
;
?
;
_space_group_IT_number           130
_symmetry_cell_setting           tetragonal
_symmetry_space_group_name_Hall  '-P 4a 2ac'
_symmetry_space_group_name_H-M   'P 4/n c c :2'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                90.0
_cell_angle_beta                 90.0
_cell_angle_gamma                90.0
_cell_formula_units_Z            4
_cell_length_a                   19.257(1)
_cell_length_b                   19.257
_cell_length_c                   27.718(2)
_cell_measurement_reflns_used    7725
_cell_measurement_temperature    153(2)
_cell_measurement_theta_max      20.0
_cell_measurement_theta_min      2.3
_cell_volume                     10278.7(9)
_computing_cell_refinement       'Bruker SAINT'
_computing_data_collection       'Bruker SMART'
_computing_data_reduction        'Bruker SAINT'
_computing_molecular_graphics    'Bruker SHELXTL, v. 5.1'
_computing_publication_material  'Bruker SHELXTL, v. 5.1'
_computing_structure_refinement  'Bruker SHELXTL, v. 5.1'
_computing_structure_solution    'Bruker SHELXTL, v. 5.1'
_diffrn_ambient_temperature      153(2)
_diffrn_measured_fraction_theta_full 0.995
_diffrn_measured_fraction_theta_max 0.995
_diffrn_measurement_device_type  'Bruker AXS CCD'
_diffrn_measurement_method       '\w scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         synchrotron
_diffrn_radiation_type           synchrotron
_diffrn_radiation_wavelength     0.55000
_diffrn_reflns_av_R_equivalents  0.0709
_diffrn_reflns_av_sigmaI/netI    0.0201
_diffrn_reflns_limit_h_max       23
_diffrn_reflns_limit_h_min       -23
_diffrn_reflns_limit_k_max       23
_diffrn_reflns_limit_k_min       -23
_diffrn_reflns_limit_l_max       34
_diffrn_reflns_limit_l_min       -34
_diffrn_reflns_number            148301
_diffrn_reflns_theta_full        20.00
_diffrn_reflns_theta_max         20.00
_diffrn_reflns_theta_min         1.92
_exptl_absorpt_coefficient_mu    0.056
_exptl_absorpt_correction_T_max  0.9978
_exptl_absorpt_correction_T_min  0.9944
_exptl_absorpt_correction_type   none
_exptl_crystal_density_diffrn    1.450
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    .
_exptl_crystal_F_000             4584
_exptl_crystal_size_max          0.10
_exptl_crystal_size_mid          0.10
_exptl_crystal_size_min          0.04
_refine_diff_density_max         1.048
_refine_diff_density_min         -0.522
_refine_diff_density_rms         0.124
_refine_ls_extinction_coef       0.0026(12)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc^2^\l^3^/sin(2\q)]^-1/4^
_refine_ls_extinction_method     SHELXL
_refine_ls_goodness_of_fit_ref   0.967
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     630
_refine_ls_number_reflns         5164
_refine_ls_number_restraints     540
_refine_ls_restrained_S_all      0.947
_refine_ls_R_factor_all          0.1367
_refine_ls_R_factor_gt           0.1293
_refine_ls_shift/su_max          0.008
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.2850P)^2^+32.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.3701
_refine_ls_wR_factor_ref         0.3816
_reflns_number_gt                4655
_reflns_number_total             5164
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            b600550k.txt
_cod_data_source_block           cmc182t
_cod_depositor_comments
;
The following automatic conversions were performed:
'_symmetry_cell_setting' value 'Tetragonal' changed to 'tetragonal'
according to '/home/saulius/struct/CIF-dictionaries/cif_core.dic'
dictionary named 'cif_core.dic' version 2.4.1 from 2010-06-29.

Automatic conversion script
Id: cif_fix_enum 1527 2010-12-29 10:47:43Z saulius 
;
_cod_original_sg_symbol_H-M      'P 4/n c c'
_cod_database_code               7203270