Nanoporous materials based on heteroleptic bilayers built up from bisphosphonium, p-sulfonatocalix[4]arene ions
Makha, Mohamed; Alias, Yatimah; Raston, Colin L.; Sobolev, Alexandre N.; New Journal of Chemistry 32 (2008) 83–; doi:10.1039/b706640f

data_7051759
_publ_section_title
;
 Nanoporous materials based on heteroleptic bilayers built up from
 bisphosphonium, p-sulfonatocalix[4]arene ions
;
_journal_issue                   1
_journal_name_full               'New Journal of Chemistry'
_journal_page_first              83
_journal_paper_doi               10.1039/b706640f
_journal_volume                  32
_journal_year                    2008
_chemical_formula_moiety
'6(C28 H20 O16 S4), 7(C44 H38 P2), 2.3333Yb, 53(H2 O)'
_chemical_formula_sum            'C476 H492 O149 P14 S24 Yb2.33'
_chemical_formula_weight         10203.47
_chemical_name_systematic
;
?
;
_space_group_IT_number           2
_symmetry_cell_setting           triclinic
_symmetry_Int_Tables_number      2
_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                83.291(4)
_cell_angle_beta                 71.885(4)
_cell_angle_gamma                78.756(4)
_cell_formula_units_Z            1
_cell_length_a                   21.256(5)
_cell_length_b                   23.536(6)
_cell_length_c                   31.090(8)
_cell_measurement_reflns_used    1005
_cell_measurement_temperature    153(2)
_cell_measurement_theta_max      24.9
_cell_measurement_theta_min      2.34
_cell_volume                     14473(6)
_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 0.937
_diffrn_measured_fraction_theta_max 0.937
_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  0.1425
_diffrn_reflns_av_sigmaI/netI    0.3554
_diffrn_reflns_limit_h_max       24
_diffrn_reflns_limit_h_min       -24
_diffrn_reflns_limit_k_max       27
_diffrn_reflns_limit_k_min       -27
_diffrn_reflns_limit_l_max       36
_diffrn_reflns_limit_l_min       -36
_diffrn_reflns_number            90884
_diffrn_reflns_theta_full        25.00
_diffrn_reflns_theta_max         25.00
_diffrn_reflns_theta_min         1.50
_exptl_absorpt_coefficient_mu    0.574
_exptl_absorpt_correction_T_max  0.9449
_exptl_absorpt_correction_T_min  0.7624
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'SADABS (Bruker, 1997)'
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.171
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    .
_exptl_crystal_description       plate
_exptl_crystal_F_000             5297
_exptl_crystal_size_max          0.50
_exptl_crystal_size_mid          0.30
_exptl_crystal_size_min          0.10
_refine_diff_density_max         1.209
_refine_diff_density_min         -1.106
_refine_diff_density_rms         0.173
_refine_ls_extinction_coef       0.0029(3)
_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   1.118
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     2449
_refine_ls_number_reflns         47780
_refine_ls_number_restraints     2424
_refine_ls_restrained_S_all      1.113
_refine_ls_R_factor_all          0.4015
_refine_ls_R_factor_gt           0.2119
_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^)+(0.1500P)^2^+210.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.4676
_refine_ls_wR_factor_ref         0.5533
_reflns_number_gt                14495
_reflns_number_total             47780
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            b706640f.txt
_cod_data_source_block           compound-3
_cod_depositor_comments
;
The following automatic conversions were performed:
'_symmetry_cell_setting' value 'Triclinic' changed to 'triclinic'
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_database_code               7051759