A tendril perversion in a helical oligomer: trapping and characterizing a mobile screw-sense reversal.
Tomsett, Michael; Maffucci, Irene; Le Bailly, Bryden A. F.; Byrne, Liam; Bijvoets, Stefan M.; Lizio, M. Giovanna; Raftery, James; Butts, Craig P.; Webb, Simon J.; Contini, Alessandro; Clayden, Jonathan; Chemical science 8 (2017) 3007–3018; doi:10.1039/c6sc05474a

data_1545162
_publ_section_title
;
 A tendril perversion in a helical oligomer: trapping and characterizing a
 mobile screw-sense reversal.
;
_journal_issue                   4
_journal_name_full               'Chemical science'
_journal_page_first              3007
_journal_page_last               3018
_journal_paper_doi               10.1039/c6sc05474a
_journal_volume                  8
_journal_year                    2017
_chemical_absolute_configuration syn
_chemical_formula_sum            'C53 H90 N10 O11'
_chemical_formula_weight         1043.35
_space_group_IT_number           1
_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
_audit_update_record
;
2016-11-23 deposited with the CCDC.
2017-01-25 downloaded from the CCDC.
;
_cell_angle_alpha                84.5050(10)
_cell_angle_beta                 86.7650(10)
_cell_angle_gamma                71.5970(10)
_cell_formula_units_Z            1
_cell_length_a                   9.3020(2)
_cell_length_b                   9.7698(2)
_cell_length_c                   16.9249(4)
_cell_measurement_reflns_used    8771
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      70.25
_cell_measurement_theta_min      2.62
_cell_volume                     1452.19(6)
_computing_cell_refinement       'Bruker SAINT'
_computing_data_collection       'Bruker APEX2'
_computing_data_reduction        'Bruker SAINT'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 2008)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      100(2)
_diffrn_measured_fraction_theta_full 0.967
_diffrn_measured_fraction_theta_max 0.962
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       '\f and \w scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54178
_diffrn_reflns_av_R_equivalents  0.0298
_diffrn_reflns_av_sigmaI/netI    0.0429
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_k_max       11
_diffrn_reflns_limit_k_min       -11
_diffrn_reflns_limit_l_max       20
_diffrn_reflns_limit_l_min       -20
_diffrn_reflns_number            12957
_diffrn_reflns_theta_full        67.00
_diffrn_reflns_theta_max         70.24
_diffrn_reflns_theta_min         2.62
_exptl_absorpt_coefficient_mu    0.682
_exptl_absorpt_correction_T_max  0.8988
_exptl_absorpt_correction_T_min  0.753713
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   SADABS
_exptl_crystal_colour            white
_exptl_crystal_density_diffrn    1.193
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             566
_exptl_crystal_size_max          0.25
_exptl_crystal_size_mid          0.21
_exptl_crystal_size_min          0.16
_refine_diff_density_max         1.401
_refine_diff_density_min         -0.355
_refine_diff_density_rms         0.061
_refine_ls_abs_structure_details 'Flack H D (1983), Acta Cryst. A39, 876-881'
_refine_ls_abs_structure_Flack   -0.06(16)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.289
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     690
_refine_ls_number_reflns         7197
_refine_ls_number_restraints     3
_refine_ls_restrained_S_all      1.289
_refine_ls_R_factor_all          0.0513
_refine_ls_R_factor_gt           0.0503
_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^)+(0.0901P)^2^+0.0582P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1414
_refine_ls_wR_factor_ref         0.1423
_reflns_number_gt                6991
_reflns_number_total             7197
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            c6sc05474a2.cif
_cod_data_source_block           s3967ma
_cod_depositor_comments
;
The following automatic conversions were performed:

'_symmetry_cell_setting' value 'Triclinic' changed to 'triclinic'
according to
/usr/data/users/saulius/crontab/automatic-downloads/rss-feeds/RSC/lib/dictionaries/cif_core.dic
dictionary named 'cif_core.dic' version 2.4.2 from 2011-04-26.

Automatic conversion script
Id: cif_fix_values 4268 2015-11-12 08:31:59Z antanas 

 Adding full bibliography for 1545162--1545163.cif.

 Adding full bibliography for 1545162--1545163.cif.
;
_cod_original_sg_symbol_H-M      P1
_cod_database_code               1545162