Cavity effect amplification in the recognition of dicarboxylic acids by initial ditopic H-bond formation followed by kinetic trapping.
Brotherhood, Peter R; Wu, Richard A-S; Turner, Peter; Crossley, Maxwell J; Chemical communications (Cambridge, England)  (2007) 225–227; doi:10.1039/b614575b

data_7101655
_publ_section_title
;
 Cavity effect amplification in the recognition of dicarboxylic acids
 by initial ditopic H-bond formation followed by kinetic trapping.
;
_journal_issue                   3
_journal_name_full
'Chemical communications (Cambridge, England)'
_journal_page_first              225
_journal_page_last               227
_journal_paper_doi               10.1039/b614575b
_journal_year                    2007
_chemical_formula_sum            'C175.2 H200.4 N10 O11.4 Sn2'
_chemical_formula_weight         2866.04
_chemical_name_systematic
;
?
;
_space_group_IT_number           15
_symmetry_cell_setting           monoclinic
_symmetry_Int_Tables_number      15
_symmetry_space_group_name_Hall  '-C 2yc'
_symmetry_space_group_name_H-M   'C 1 2/c 1'
_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                 115.594(10)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   31.236(5)
_cell_length_b                   27.384(7)
_cell_length_c                   21.366(5)
_cell_measurement_reflns_used    1021
_cell_measurement_temperature    123(2)
_cell_measurement_theta_max      21.962
_cell_measurement_theta_min      2.334
_cell_volume                     16482(6)
_computing_cell_refinement       'SAINT (Bruker,1995)'
_computing_data_collection       'SMART-KAPPA (Bruker,1995)'
_computing_data_reduction        'SAINT and XPREP (Bruker 1995)'
_computing_molecular_graphics
;
xtal 3.6 (Hall,du Boulay, D.J. & Olthof-Hazekamp, R. 1999)
ORTEPII (Johnson,C.K., 1976).
WinGX (Farrugia, 1999)
;
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SIR97 (Altomare, et. al. 1997)'
_diffrn_ambient_temperature      123(2)
_diffrn_measured_fraction_theta_full 0.990
_diffrn_measured_fraction_theta_max 0.990
_diffrn_measurement_device_type  'Bruker Kappa with 4 chip CCD'
_diffrn_measurement_method       \f
_diffrn_radiation_monochromator  'Double Diamond 111'
_diffrn_radiation_source         'Argonne National Lab, APS, ChemMatCARS'
_diffrn_radiation_type           synchrotron
_diffrn_radiation_wavelength     0.56356
_diffrn_reflns_av_R_equivalents  0.0786
_diffrn_reflns_av_sigmaI/netI    0.0223
_diffrn_reflns_limit_h_max       41
_diffrn_reflns_limit_h_min       -41
_diffrn_reflns_limit_k_max       36
_diffrn_reflns_limit_k_min       -36
_diffrn_reflns_limit_l_max       28
_diffrn_reflns_limit_l_min       -28
_diffrn_reflns_number            246712
_diffrn_reflns_theta_full        22.07
_diffrn_reflns_theta_max         22.07
_diffrn_reflns_theta_min         1.18
_diffrn_standards_decay_%        28.41
_diffrn_standards_number         1119
_exptl_absorpt_coefficient_mu    0.199
_exptl_absorpt_correction_T_max  1.000
_exptl_absorpt_correction_T_min  0.771
_exptl_absorpt_correction_type   empirical
_exptl_absorpt_process_details   'SADABS (Sheldrick, 1996)'
_exptl_crystal_colour            purple
_exptl_crystal_density_diffrn    1.155
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prism
_exptl_crystal_F_000             6051
_exptl_crystal_size_max          0.110
_exptl_crystal_size_mid          0.080
_exptl_crystal_size_min          0.060
_refine_diff_density_max         0.963
_refine_diff_density_min         -0.696
_refine_diff_density_rms         0.089
_refine_ls_extinction_coef       0.00170(7)
_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   1.273
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     951
_refine_ls_number_reflns         20275
_refine_ls_number_restraints     9
_refine_ls_restrained_S_all      1.282
_refine_ls_R_factor_all          0.0505
_refine_ls_R_factor_gt           0.0415
_refine_ls_shift/su_max          0.006
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.06P)^2^+9.0P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1138
_refine_ls_wR_factor_ref         0.1177
_reflns_number_gt                16684
_reflns_number_total             20278
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            b614575b.txt
_cod_data_source_block           mjc46
_cod_original_sg_symbol_H-M      'C 2/c '
_cod_original_formula_sum        'C175.20 H200.40 N10 O11.40 Sn2'
_cod_database_code               7101655