Participation of non-aminoisobutyric acid (Aib) residues in the 310helical conformation of Aib-rich foldamers: a solid state study
Pike, Sarah J.; Boddaert, Thomas; Raftery, James; Webb, Simon J.; Clayden, Jonathan; New J. Chem. 39 (2015) 3288–; doi:10.1039/C4NJ01547A

data_7054595
_publ_section_title
;
 Participation of non-aminoisobutyric acid (Aib) residues in the
 310helical conformation of Aib-rich foldamers: a solid state study
;
_journal_issue                   5
_journal_name_full               'New J. Chem.'
_journal_page_first              3288
_journal_paper_doi               10.1039/C4NJ01547A
_journal_volume                  39
_journal_year                    2015
_chemical_formula_sum            'C39 H55 Cl6 N5 O8'
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_cell_length_c                   17.3410(5)
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_cell_measurement_temperature    100(2)
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_computing_cell_refinement       'Bruker SAINT'
_computing_data_collection       'Bruker APEX2'
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_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
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_computing_structure_solution    'SHELXS-97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      100(2)
_diffrn_measured_fraction_theta_full 0.957
_diffrn_measured_fraction_theta_max 0.949
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
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_diffrn_radiation_monochromator  graphite
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_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_l_max       20
_diffrn_reflns_limit_l_min       -21
_diffrn_reflns_number            18687
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_diffrn_reflns_theta_max         69.95
_diffrn_reflns_theta_min         2.75
_exptl_absorpt_coefficient_mu    3.734
_exptl_absorpt_correction_T_max  0.7544
_exptl_absorpt_correction_T_min  0.497525
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   SADABS
_exptl_crystal_colour            white
_exptl_crystal_density_diffrn    1.309
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             980
_exptl_crystal_size_max          0.29
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_refine_diff_density_max         1.111
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_refine_ls_extinction_method     none
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_refine_ls_R_factor_all          0.0815
_refine_ls_R_factor_gt           0.0659
_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^)+(0.0587P)^2^+4.5113P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1562
_refine_ls_wR_factor_ref         0.1683
_reflns_number_gt                6942
_reflns_number_total             8514
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            c4nj01547a3.cif
_cod_data_source_block           s3989oa
_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 2935 2014-11-11 08:27:57Z andrius 

 Adding full bibliography for 7054595.cif.
;
_cod_original_cell_volume        2371.72(13)
_cod_original_sg_symbol_H-M      P-1
_cod_database_code               7054595