Confinement of halide ions within homologous inverse coordination hosts; modification of halide-ion selectivity
Felipe Garcia; Robert J. Less; Mary McPartlin; Annette Michalski; Robert E. Mulvey; Vesal Naseri; Matthew Stead; Ana Moran de Vega; Dominic S. Wright; Chemical Communications 47 (2011) 1821–1823; doi:10.1039/c0cc04483k

data_7105938
_publ_section_title
;
 Confinement of halide ions within homologous inverse coordination hosts;
 modification of halide-ion selectivity
;
_journal_issue                   6
_journal_name_full               'Chemical Communications'
_journal_page_first              1821
_journal_page_last               1823
_journal_paper_doi               10.1039/c0cc04483k
_journal_volume                  47
_journal_year                    2011
_chemical_formula_sum            'C134 H188 Br In4 Li17 O14.5 P12'
_chemical_formula_weight         3059.65
_space_group_IT_number           219
_symmetry_cell_setting           cubic
_symmetry_space_group_name_Hall  'F -4a 2 3'
_symmetry_space_group_name_H-M   'F -4 3 c'
_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                90.00
_cell_formula_units_Z            8
_cell_length_a                   35.110(4)
_cell_length_b                   35.110(4)
_cell_length_c                   35.110(4)
_cell_measurement_reflns_used    52115
_cell_measurement_temperature    180(2)
_cell_measurement_theta_max      27.10
_cell_measurement_theta_min      1.02
_cell_volume                     43281(9)
_computing_cell_refinement       'HKL Scalepack (Otwinowski & Minor 1997)'
_computing_data_collection       'Collect (Nonius B.V. 1998)'
_computing_data_reduction
;
HKL Denzo and Scalepack (Otwinowski & Minor 1997)
;
_computing_publication_material  'SHELXL-97 (Sheldrick 1997)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick 1997)'
_computing_structure_solution    'SIR-92 (Altomare et al. 1994)'
_diffrn_ambient_temperature      180(2)
_diffrn_measured_fraction_theta_full 0.958
_diffrn_measured_fraction_theta_max 0.958
_diffrn_measurement_device_type  'Nonius Kappa CCD'
_diffrn_measurement_method       'Thin slice \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  0.0604
_diffrn_reflns_av_sigmaI/netI    0.0321
_diffrn_reflns_limit_h_max       35
_diffrn_reflns_limit_h_min       -32
_diffrn_reflns_limit_k_max       33
_diffrn_reflns_limit_k_min       -35
_diffrn_reflns_limit_l_max       18
_diffrn_reflns_limit_l_min       -34
_diffrn_reflns_number            13481
_diffrn_reflns_theta_full        20.99
_diffrn_reflns_theta_max         20.99
_diffrn_reflns_theta_min         3.85
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    0.732
_exptl_absorpt_correction_T_max  0.850
_exptl_absorpt_correction_T_min  0.771
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
multi-scan from symmetry-related measurements
Sortav (Blessing 1995)
;
_exptl_crystal_density_diffrn    0.939
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       Block
_exptl_crystal_F_000             12560
_exptl_crystal_size_max          0.16
_exptl_crystal_size_mid          0.13
_exptl_crystal_size_min          0.13
_refine_diff_density_max         1.223
_refine_diff_density_min         -0.380
_refine_diff_density_rms         0.076
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.104
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     153
_refine_ls_number_reflns         1854
_refine_ls_number_restraints     59
_refine_ls_restrained_S_all      1.093
_refine_ls_R_factor_all          0.1028
_refine_ls_R_factor_gt           0.0703
_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^)+(0.1226P)^2^+232.3695P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1838
_refine_ls_wR_factor_ref         0.2077
_reflns_number_gt                1345
_reflns_number_total             1854
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            C0CC04483K.TXT
_cod_data_source_block           DW0612
_cod_original_cell_volume        43282(9)
_cod_original_sg_symbol_H-M      F-43c
_cod_original_formula_sum        'C134 H188 Br In4 Li17 O14.50 P12'
_cod_database_code               7105938