Sterically Controlled Recognition of Macromolecular Sequence Information by Molecular Tweezers
Howard M. Colquhoun; Zhixue Zhu; Christine J. Cardin; Yu Gan; Michael G. B. Drew; Journal of the American Chemical Society 129 (2007) 16163–16174; doi:10.1021/ja0759996

data_4110305
_publ_section_title
;
 Sterically Controlled Recognition of Macromolecular Sequence Information
 by Molecular Tweezers
;
_journal_name_full               'Journal of the American Chemical Society'
_journal_page_first              16163
_journal_page_last               16174
_journal_paper_doi               10.1021/ja0759996
_journal_volume                  129
_journal_year                    2007
_chemical_formula_sum            'C97 H60 Cl5 F18 N5 O15 S2'
_chemical_formula_weight         2118.87
_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_date             2004-10-20T21:02:13-00:00
_audit_creation_method           'WinGX routine CIF_UPDATE'
_cell_angle_alpha                104.520(2)
_cell_angle_beta                 96.031(3)
_cell_angle_gamma                91.682(3)
_cell_formula_units_Z            2
_cell_length_a                   10.9503(4)
_cell_length_b                   17.6840(10)
_cell_length_c                   23.9264(12)
_cell_measurement_reflns_used    60417
_cell_measurement_temperature    120(2)
_cell_measurement_theta_max      27.48
_cell_measurement_theta_min      2.91
_cell_measurement_wavelength     0.71073
_cell_volume                     4453.0(4)
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_diffrn_ambient_temperature      120(2)
_diffrn_measured_fraction_theta_full 0.985
_diffrn_measured_fraction_theta_max 0.985
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.1175
_diffrn_reflns_av_unetI/netI     0.0645
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_k_min       -17
_diffrn_reflns_limit_l_max       23
_diffrn_reflns_limit_l_min       -23
_diffrn_reflns_number            45763
_diffrn_reflns_theta_full        20.81
_diffrn_reflns_theta_max         20.81
_diffrn_reflns_theta_min         4.08
_exptl_absorpt_coefficient_mu    0.32
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            orange
_exptl_crystal_density_diffrn    1.58
_exptl_crystal_description       0.32*0.26*0.05
_exptl_crystal_F_000             2152
_exptl_crystal_size_max          0.32
_exptl_crystal_size_mid          0.26
_exptl_crystal_size_min          0.05
_refine_diff_density_max         1.442
_refine_diff_density_min         -0.616
_refine_diff_density_rms         0.104
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.695
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     1207
_refine_ls_number_reflns         9168
_refine_ls_number_restraints     162
_refine_ls_restrained_S_all      1.697
_refine_ls_R_factor_all          0.171
_refine_ls_R_factor_gt           0.1393
_refine_ls_shift/su_max          0.191
_refine_ls_shift/su_mean         0.01
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w==1/[\s^2^(Fo^2^)+(0.2000P)^2^+0.0000P] where P==(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.3912
_refine_ls_wR_factor_ref         0.4179
_reflns_number_gt                6742
_reflns_number_total             9168
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ja0759996si20070808_092629.cif
_cod_data_source_block           finalr
_cod_original_cell_volume        4452.9(4)
_cod_database_code               4110305