Anion-induced contraction of helical receptors.
Wenzel, Marco; Jameson, Geoffrey B; Ferguson, Lauren A; Knapp, Quintin W; Forgan, Ross S; White, Fraser J; Parsons, Simon; Tasker, Peter A; Plieger, Paul G; Chemical communications (Cambridge, England) 34 (2009) 3606–3608; doi:10.1039/b902772f

data_7104538
_publ_section_title
;
 Anion-induced contraction of helical receptors.
;
_journal_issue                   24
_journal_name_full
'Chemical communications (Cambridge, England)'
_journal_page_first              3606
_journal_page_last               3608
_journal_paper_doi               10.1039/b902772f
_journal_volume                  34
_journal_year                    2009
_chemical_formula_sum            'C68 H106 B4 Cu2 F16 N10 O8'
_chemical_formula_weight         1665.95
_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                87.723(5)
_cell_angle_beta                 75.455(3)
_cell_angle_gamma                79.962(3)
_cell_formula_units_Z            2
_cell_length_a                   10.6568(12)
_cell_length_b                   19.259(3)
_cell_length_c                   20.910(3)
_cell_measurement_reflns_used    4541
_cell_measurement_temperature    173(2)
_cell_measurement_theta_max      22.53
_cell_measurement_theta_min      2.43
_cell_volume                     4090.4(9)
_computing_cell_refinement       'Bruker SMART'
_computing_data_collection       'Bruker SMART'
_computing_data_reduction        'Bruker SAINT'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_computing_structure_refinement  'Bruker SHELXTL'
_computing_structure_solution    'Bruker SHELXTL'
_diffrn_ambient_temperature      173(2)
_diffrn_measured_fraction_theta_full 0.974
_diffrn_measured_fraction_theta_max 0.974
_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  0.0843
_diffrn_reflns_av_sigmaI/netI    0.1248
_diffrn_reflns_limit_h_max       7
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_k_max       21
_diffrn_reflns_limit_k_min       -21
_diffrn_reflns_limit_l_max       23
_diffrn_reflns_limit_l_min       -23
_diffrn_reflns_number            22739
_diffrn_reflns_theta_full        23.26
_diffrn_reflns_theta_max         23.26
_diffrn_reflns_theta_min         2.81
_exptl_absorpt_coefficient_mu    0.612
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   SADABS-2004/1
_exptl_crystal_colour            brown
_exptl_crystal_density_diffrn    1.353
_exptl_crystal_density_meas      0
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             1740
_exptl_crystal_size_max          0.70
_exptl_crystal_size_mid          0.34
_exptl_crystal_size_min          0.12
_refine_diff_density_max         1.033
_refine_diff_density_min         -0.734
_refine_diff_density_rms         0.124
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.919
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     1094
_refine_ls_number_reflns         11456
_refine_ls_number_restraints     1892
_refine_ls_restrained_S_all      0.903
_refine_ls_R_factor_all          0.1769
_refine_ls_R_factor_gt           0.1034
_refine_ls_shift/su_max          0.080
_refine_ls_shift/su_mean         0.004
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.1500P)^2^+20.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2433
_refine_ls_wR_factor_ref         0.2949
_reflns_number_gt                5966
_reflns_number_total             11456
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            b902772f.txt
_cod_data_source_block           lfb_gj
_cod_depositor_comments
;
The following automatic conversions were performed:
'_exptl_absorpt_correction_type' value 'Multiscan' changed to 'multi-scan'
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_Hall     '-P 2ybc'
_cod_original_sg_symbol_H-M      P-1
_cod_database_code               7104538