Ion-pair separation via selective inclusion/segregation processes
Gattuso, Giuseppe; Notti, Anna; Pappalardo, Sebastiano; Parisi, Melchiorre F.; Pilati, Tullio; Resnati, Giuseppe; Terraneo, Giancarlo; CrystEngComm 11 (2009) 1204–; doi:10.1039/b904811c

data_7201087
_publ_section_title
;
 Ion-pair separation via selective inclusion/segregation processes
;
_journal_issue                   7
_journal_name_full               CrystEngComm
_journal_page_first              1204
_journal_paper_doi               10.1039/b904811c
_journal_volume                  11
_journal_year                    2009
_chemical_formula_moiety
;
2(C85 H130 O5), C7 H8, 3(C8 F16 I2), 2(C4 H12 N 1+), 2(I 1-)
;
_chemical_formula_sum            'C209 H292 F48 I8 N2 O10'
_chemical_formula_weight         4919.66
_chemical_name_systematic
;
?
;
_space_group_IT_number           2
_symmetry_cell_setting           triclinic
_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                73.646(10)
_cell_angle_beta                 72.264(10)
_cell_angle_gamma                69.575(10)
_cell_formula_units_Z            1
_cell_length_a                   15.661(2)
_cell_length_b                   16.626(2)
_cell_length_c                   24.800(3)
_cell_measurement_reflns_used    9743
_cell_measurement_temperature    123(2)
_cell_measurement_theta_max      26.17
_cell_measurement_theta_min      2.21
_cell_volume                     5651.6(13)
_computing_cell_refinement       'Bruker SAINT'
_computing_data_collection       'Bruker SMART'
_computing_data_reduction        'Bruker SAINT'
_computing_molecular_graphics
;
ORTEP-III (Farrugia, L.J. (1997) Jour. Appl. Cryst. 30, 565)
and Mercury 1.4.2, CCDC
;
_computing_publication_material  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution
;
M.C. Burla, M. Camalli, B. Carrozzini, G.L. Cascarano, C. Giacovazzo,
G. Polidori, R. Spagna (2003).
SIR2002: the program. J. Appl. Cryst. 36,1103
;
_diffrn_ambient_temperature      123(2)
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 0.922
_diffrn_measurement_device_type  'Bruker SMART 2000 CCD diffractometer'
_diffrn_measurement_method       '\w and \f scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0497
_diffrn_reflns_av_sigmaI/netI    0.0572
_diffrn_reflns_limit_h_max       22
_diffrn_reflns_limit_h_min       -22
_diffrn_reflns_limit_k_max       23
_diffrn_reflns_limit_k_min       -23
_diffrn_reflns_limit_l_max       35
_diffrn_reflns_limit_l_min       -34
_diffrn_reflns_number            107106
_diffrn_reflns_theta_full        28.00
_diffrn_reflns_theta_max         30.66
_diffrn_reflns_theta_min         1.33
_diffrn_standards_decay_%        0.00
_exptl_absorpt_coefficient_mu    1.190
_exptl_absorpt_correction_T_max  0.7461
_exptl_absorpt_correction_T_min  0.6382
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'SADABS, Bruker, 1997'
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.446
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       'elongated table'
_exptl_crystal_F_000             2496
_exptl_crystal_size_max          0.41
_exptl_crystal_size_mid          0.13
_exptl_crystal_size_min          0.06
_refine_diff_density_max         1.536
_refine_diff_density_min         -1.094
_refine_diff_density_rms         0.094
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.003
_refine_ls_hydrogen_treatment    noref
_refine_ls_matrix_type           full
_refine_ls_number_parameters     1301
_refine_ls_number_reflns         32241
_refine_ls_number_restraints     69
_refine_ls_restrained_S_all      1.003
_refine_ls_R_factor_all          0.0792
_refine_ls_R_factor_gt           0.0411
_refine_ls_shift/su_max          0.003
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0433P)^2^+3.4431P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0894
_refine_ls_wR_factor_ref         0.1041
_reflns_number_gt                21305
_reflns_number_total             32241
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            b904811c.txt
_cod_data_source_block           re279
_cod_original_cell_volume        5651.6(12)
_cod_database_code               7201087