Unlocking the elusive binding cavity in p-sulfonatocalix[8]arene
Smith, Christopher B.; Barbour, Leonard J.; Makha, Mohamed; Raston, Colin L.; Sobolev, Alexandre N.; New Journal of Chemistry 30 (2006) 991–; doi:10.1039/b604513h

data_7052285
_publ_section_title
;
 Unlocking the elusive binding cavity in p-sulfonatocalix[8]arene
;
_journal_issue                   7
_journal_name_full               'New Journal of Chemistry'
_journal_page_first              991
_journal_paper_doi               10.1039/b604513h
_journal_volume                  30
_journal_year                    2006
_chemical_formula_moiety
'(C56 H40 O32 S8), (C36 H24 N6 Co), 0.33Yb, Na, 13(H2 O)'
_chemical_formula_sum            'C92 H90 Co N6 Na O45 S8 Yb0.33'
_chemical_formula_weight         2395.78
_chemical_name_systematic
;
?
;
_space_group_IT_number           167
_symmetry_cell_setting           trigonal
_symmetry_space_group_name_Hall  '-R 3 2"c'
_symmetry_space_group_name_H-M   'R -3 c :H'
_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                 90.00
_cell_angle_gamma                120.00
_cell_formula_units_Z            18
_cell_length_a                   32.197(5)
_cell_length_b                   32.197(5)
_cell_length_c                   71.112(14)
_cell_measurement_temperature    153(2)
_cell_volume                     63842(19)
_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 0.968
_diffrn_measured_fraction_theta_max 0.968
_diffrn_measurement_device_type  'Bruker AXS CCD'
_diffrn_measurement_method       '\w scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.2311
_diffrn_reflns_av_sigmaI/netI    0.2422
_diffrn_reflns_limit_h_max       36
_diffrn_reflns_limit_h_min       -31
_diffrn_reflns_limit_k_max       32
_diffrn_reflns_limit_k_min       -28
_diffrn_reflns_limit_l_max       24
_diffrn_reflns_limit_l_min       -81
_diffrn_reflns_number            47095
_diffrn_reflns_theta_full        24.00
_diffrn_reflns_theta_max         24.00
_diffrn_reflns_theta_min         2.13
_exptl_absorpt_coefficient_mu    0.529
_exptl_absorpt_correction_T_max  0.9843
_exptl_absorpt_correction_T_min  0.9248
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
'SADABS - Bruker area detector absorption corrections'
_exptl_crystal_colour            orange
_exptl_crystal_density_diffrn    1.122
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    .
_exptl_crystal_description       hexagon
_exptl_crystal_F_000             22200
_exptl_crystal_size_max          0.15
_exptl_crystal_size_mid          0.15
_exptl_crystal_size_min          0.03
_refine_diff_density_max         1.945
_refine_diff_density_min         -0.851
_refine_diff_density_rms         0.152
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.178
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     430
_refine_ls_number_reflns         10807
_refine_ls_number_restraints     450
_refine_ls_restrained_S_all      1.157
_refine_ls_R_factor_all          0.3762
_refine_ls_R_factor_gt           0.1801
_refine_ls_shift/su_max          0.081
_refine_ls_shift/su_mean         0.003
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.2000P)^2^+650.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.4213
_refine_ls_wR_factor_ref         0.5215
_reflns_number_gt                3279
_reflns_number_total             10807
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            b604513h.txt
_cod_data_source_block           cs402
_cod_depositor_comments
;
The following automatic conversions were performed:
'_symmetry_cell_setting' value 'Trigonal' changed to 'trigonal' 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_cell_volume        63842(18)
_cod_original_sg_symbol_H-M      'R -3 c'
_cod_database_code               7052285