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_7101654
_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            'C157.5 H194 Cl N11 O10.25 Sn2'
_chemical_formula_weight         2678.07
_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                90.583(9)
_cell_angle_beta                 94.483(9)
_cell_angle_gamma                95.907(9)
_cell_formula_units_Z            2
_cell_length_a                   16.468(9)
_cell_length_b                   21.274(12)
_cell_length_c                   23.587(13)
_cell_measurement_reflns_used    1013
_cell_measurement_temperature    150(2)
_cell_measurement_theta_max      27.170
_cell_measurement_theta_min      3.066
_cell_volume                     8193(8)
_computing_cell_refinement       'SAINT (Bruker,1995)'
_computing_data_collection       'SMART (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      150(2)
_diffrn_crystal_treatment
;
attached with Exxon Paratone N, to a short length
of fibre supported on a thin piece of copper wire
inserted in a copper mounting pin. The crystal was
quenched in a cold nitrogen gas stream from an
Oxford Cryosystems Cryostream.
;
_diffrn_measured_fraction_theta_full 0.918
_diffrn_measured_fraction_theta_max 0.918
_diffrn_measurement_device_type  'Bruker SMART 1000 CCD'
_diffrn_measurement_method       \w
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0656
_diffrn_reflns_av_sigmaI/netI    0.0591
_diffrn_reflns_limit_h_max       21
_diffrn_reflns_limit_h_min       -21
_diffrn_reflns_limit_k_max       28
_diffrn_reflns_limit_k_min       -28
_diffrn_reflns_limit_l_max       31
_diffrn_reflns_limit_l_min       -31
_diffrn_reflns_number            81270
_diffrn_reflns_theta_full        28.31
_diffrn_reflns_theta_max         28.31
_diffrn_reflns_theta_min         1.28
_diffrn_standards_decay_%        0.00
_diffrn_standards_number         320
_exptl_absorpt_coefficient_mu    0.375
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            purple
_exptl_crystal_density_diffrn    1.086
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prism
_exptl_crystal_F_000             2830
_exptl_crystal_size_max          0.480
_exptl_crystal_size_mid          0.234
_exptl_crystal_size_min          0.174
_refine_diff_density_max         2.826
_refine_diff_density_min         -5.854
_refine_diff_density_rms         0.217
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.668
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     1410
_refine_ls_number_reflns         37403
_refine_ls_number_restraints     19
_refine_ls_restrained_S_all      1.670
_refine_ls_R_factor_all          0.2135
_refine_ls_R_factor_gt           0.1848
_refine_ls_shift/su_max          0.023
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.09P)^2^+100.0P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.4389
_refine_ls_wR_factor_ref         0.4521
_reflns_number_gt                29063
_reflns_number_total             37404
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            b614575b.txt
_cod_data_source_block           mjc44
_cod_depositor_comments
;
The following automatic conversions were performed:
'_exptl_absorpt_correction_type' value 'None' changed to 'none' 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_original_sg_symbol_H-M      'P -1 '
_cod_original_formula_sum        'C157.50 H194 Cl N11 O10.25 Sn2'
_cod_database_code               7101654