Chemical communication: conductors and insulators of screw-sense preference between helical oligo(aminoisobutyric acid) domains
Thomas Boddaert; Jordi Sola; Madeleine Helliwell; Jonathan Clayden; Chem.Commun. 48 (2012) 3397–; doi:10.1039/c2cc00060a

data_7107489
_publ_section_title
;
 Chemical communication: conductors and insulators of screw-sense
 preference between helical oligo(aminoisobutyric acid) domains
;
_journal_name_full               Chem.Commun.
_journal_page_first              3397
_journal_paper_doi               10.1039/c2cc00060a
_journal_volume                  48
_journal_year                    2012
_chemical_absolute_configuration syn
_chemical_formula_sum            'C57 H88.5 N12 O14.25'
_chemical_formula_weight         1169.90
_chemical_name_systematic
;
?
;
_space_group_IT_number           4
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  'P 2yb'
_symmetry_space_group_name_H-M   'P 1 21 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                 94.375(9)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   13.774(7)
_cell_length_b                   9.540(5)
_cell_length_c                   48.58(2)
_cell_measurement_reflns_used    933
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      19.63
_cell_measurement_theta_min      2.33
_cell_volume                     6365(5)
_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  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      100(2)
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measurement_device_type  'CCD area detector'
_diffrn_measurement_method       'phi and omega scans'
_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  0.1564
_diffrn_reflns_av_sigmaI/netI    0.1524
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_k_max       10
_diffrn_reflns_limit_k_min       -10
_diffrn_reflns_limit_l_max       53
_diffrn_reflns_limit_l_min       -52
_diffrn_reflns_number            39207
_diffrn_reflns_theta_full        23.26
_diffrn_reflns_theta_max         23.26
_diffrn_reflns_theta_min         1.76
_exptl_absorpt_coefficient_mu    0.089
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.221
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       plate
_exptl_crystal_F_000             2514
_exptl_crystal_size_max          0.65
_exptl_crystal_size_mid          0.45
_exptl_crystal_size_min          0.15
_refine_diff_density_max         0.809
_refine_diff_density_min         -0.466
_refine_diff_density_rms         0.095
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.083
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     1639
_refine_ls_number_reflns         18208
_refine_ls_number_restraints     2000
_refine_ls_restrained_S_all      1.060
_refine_ls_R_factor_all          0.1610
_refine_ls_R_factor_gt           0.1288
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.1281P)^2^+18.5472P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.3080
_refine_ls_wR_factor_ref         0.3294
_reflns_number_gt                12830
_reflns_number_total             18208
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            c2cc00060a.txt
_cod_data_source_block           e4
_cod_original_cell_volume        6365(6)
_cod_original_sg_symbol_H-M      P21
_cod_original_formula_sum        'C57 H88.50 N12 O14.25'
_cod_database_code               7107489