Conformational Modulation of Sequence Recognition in Synthetic Macromolecules
Zhixue Zhu; Christine J. Cardin; Yu Gan; Claire A. Murray; Andrew J. P. White; David J. Williams; Howard M. Colquhoun; Journal of the American Chemical Society 133 (2011) 19442–19447; doi:10.1021/ja2067115

data_4107176
_publ_contact_author_address
; 
Department of Chemistry, 
The University of Reading, 
Whiteknights, 
Reading, RG6 6AD, UK 
;
_publ_contact_author_email       h.m.colquhoun@reading.ac.uk
_publ_contact_author_fax         '+44 1183 786717'
_publ_contact_author_name        'Howard Colquhoun'
_publ_contact_author_phone       '+44 1183 786717'
_publ_section_title
;
 Conformational Modulation of Sequence Recognition in Synthetic
 Macromolecules
;
_journal_name_full               'Journal of the American Chemical Society'
_journal_page_first              19442
_journal_page_last               19447
_journal_paper_doi               10.1021/ja2067115
_journal_volume                  133
_journal_year                    2011
_chemical_formula_moiety         'C48 H26 N2 O8'
_chemical_formula_sum            'C48 H26 N2 O8'
_chemical_formula_weight         758.71
_space_group_IT_number           15
_symmetry_cell_setting           monoclinic
_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                 95.380(10)
_cell_angle_gamma                90.00
_cell_formula_units_Z            8
_cell_length_a                   30.384(4)
_cell_length_b                   18.213(3)
_cell_length_c                   12.9003(15)
_cell_measurement_reflns_used    23
_cell_measurement_temperature    293
_cell_measurement_theta_max      25.00
_cell_measurement_theta_min      10.55
_cell_volume                     7107.4(17)
_computing_cell_refinement       'Siemens XSCANS'
_computing_data_collection       'Siemens XSCANS'
_computing_data_reduction        'Siemens SHELXTL'
_computing_molecular_graphics    'Siemens SHELXTL'
_computing_publication_material  'Siemens SHELXTL'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      293
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measurement_device_type  'Siemens P4'
_diffrn_measurement_method       '\w scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'sealed tube'
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54178
_diffrn_reflns_av_R_equivalents  0.0183
_diffrn_reflns_av_sigmaI/netI    0.0329
_diffrn_reflns_limit_h_max       34
_diffrn_reflns_limit_h_min       -26
_diffrn_reflns_limit_k_max       20
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_l_max       14
_diffrn_reflns_limit_l_min       -9
_diffrn_reflns_number            5393
_diffrn_reflns_theta_full        60.03
_diffrn_reflns_theta_max         60.03
_diffrn_reflns_theta_min         2.83
_diffrn_standards_interval_count 97
_diffrn_standards_number         3
_exptl_absorpt_coefficient_mu    0.800
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            Yellow
_exptl_crystal_density_diffrn    1.418
_exptl_crystal_description       needles
_exptl_crystal_F_000             3136
_exptl_crystal_size_max          0.80
_exptl_crystal_size_mid          0.13
_exptl_crystal_size_min          0.10
_refine_diff_density_max         0.191
_refine_diff_density_min         -0.175
_refine_diff_density_rms         0.038
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.999
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     523
_refine_ls_number_reflns         5284
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      0.999
_refine_ls_R_factor_all          0.0884
_refine_ls_R_factor_gt           0.0572
_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^)+(0.0807P)^2^+2.4086P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1448
_refine_ls_wR_factor_ref         0.1602
_reflns_number_gt                3558
_reflns_number_total             5284
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ja2067115_si_002.cif
_cod_data_source_block           6
_cod_database_code               4107176