A remarkably flexible and selective receptor for Ba2+ amplified from a hydrazone dynamic combinatorial library
Jorg M. Klein; Vittorio Saggiomo; Lisa Reck; Mary McPartlin; G. Dan Pantos; Ulrich Luning; Jeremy K. M. Sanders; Chem.Commun. 47 (2011) 3371–; doi:10.1039/c0cc04863a

data_7106108
_publ_section_title
;
 A remarkably flexible and selective receptor for Ba2+ amplified from a
 hydrazone dynamic combinatorial library
;
_journal_name_full               Chem.Commun.
_journal_page_first              3371
_journal_paper_doi               10.1039/c0cc04863a
_journal_volume                  47
_journal_year                    2011
_chemical_formula_moiety         'C62 H55 Cl12 N12 O11.50'
_chemical_formula_sum            'C62 H55 Cl12 N12 O11.5'
_chemical_formula_weight         1577.58
_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                67.62(3)
_cell_angle_beta                 73.33(3)
_cell_angle_gamma                86.05(3)
_cell_formula_units_Z            2
_cell_length_a                   14.445(3)
_cell_length_b                   16.454(3)
_cell_length_c                   16.977(3)
_cell_measurement_reflns_used    38048
_cell_measurement_temperature    180(2)
_cell_measurement_theta_max      27.10
_cell_measurement_theta_min      1.00
_cell_volume                     3570.6(15)
_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 0.986
_diffrn_measured_fraction_theta_max 0.986
_diffrn_measurement_device_type  'Nonius Kappa CCD'
_diffrn_measurement_method       'Thin slice \w and \f scans'
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0244
_diffrn_reflns_av_sigmaI/netI    0.0218
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_l_max       16
_diffrn_reflns_limit_l_min       -16
_diffrn_reflns_number            31757
_diffrn_reflns_theta_full        20.70
_diffrn_reflns_theta_max         20.70
_diffrn_reflns_theta_min         3.57
_exptl_absorpt_coefficient_mu    0.532
_exptl_absorpt_correction_T_max  0.981
_exptl_absorpt_correction_T_min  0.918
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
multi-scan from symmetry-related measurements
Sortav (Blessing 1995)
;
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.467
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             1614
_exptl_crystal_size_max          0.46
_exptl_crystal_size_mid          0.35
_exptl_crystal_size_min          0.23
_refine_diff_density_max         0.849
_refine_diff_density_min         -0.789
_refine_diff_density_rms         0.066
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.053
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     963
_refine_ls_number_reflns         7245
_refine_ls_number_restraints     75
_refine_ls_restrained_S_all      1.069
_refine_ls_R_factor_all          0.0833
_refine_ls_R_factor_gt           0.0749
_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^)+(0.1022P)^2^+9.5571P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1920
_refine_ls_wR_factor_ref         0.1992
_reflns_number_gt                6395
_reflns_number_total             7245
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            c0cc04863a.txt
_cod_data_source_block           js0912
_cod_original_cell_volume        3570.8(12)
_cod_original_sg_symbol_H-M      P-1
_cod_original_formula_sum        'C62 H55 Cl12 N12 O11.50'
_cod_database_code               7106108