Enhanced Helical Folding of ortho-Phenylenes through the Control of Aromatic Stacking Interactions.
Mathew, Sanyo; Crandall, Laura A.; Ziegler, Christopher J.; Hartley, C. Scott; Journal of the American Chemical Society  (2014) 141117142844002–; doi:10.1021/ja509902m

data_4122951
_publ_section_title
;
 Enhanced Helical Folding of ortho-Phenylenes through the Control of
 Aromatic Stacking Interactions.
;
_journal_name_full               'Journal of the American Chemical Society'
_journal_page_first              141117142844002
_journal_paper_doi               10.1021/ja509902m
_journal_year                    2014
_chemical_formula_sum            'C56 H26 F24 O24 S8'
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_cell_measurement_reflns_used    9975
_cell_measurement_temperature    100(2)
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_computing_cell_refinement       'Bruker SAINT'
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_diffrn_ambient_temperature      100(2)
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       '\f and \w scans'
_diffrn_radiation_monochromator  graphite
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_diffrn_reflns_theta_full        25.05
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_exptl_absorpt_coefficient_mu    0.415
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_exptl_absorpt_correction_T_min  0.6783
_exptl_absorpt_correction_type   multi-scan
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_exptl_crystal_colour            white
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_exptl_crystal_description       Block
_exptl_crystal_F_000             3592
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_refine_ls_abs_structure_details 'Flack H D (1983), Acta Cryst. A39, 876-881'
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_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.1000P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
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_cod_data_source_file            ja509902m_si_003.cif
_cod_data_source_block           p212121
_cod_depositor_comments
;
The following automatic conversions were performed:

'_symmetry_cell_setting' value 'Orthorhombic' changed to
'orthorhombic' according to
/home/saulius/struct/COD-crude-data--automatic-downloads/rss-feeds/ACS/lib/dictionaries/cif_core.dic
dictionary named 'cif_core.dic' version 2.4.2 from
2011-04-26.

'_exptl_absorpt_correction_type' value 'Multi-scan'
changed to 'multi-scan' according to
/home/saulius/struct/COD-crude-data--automatic-downloads/rss-feeds/ACS/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 

The following automatic conversions were performed:

'_exptl_crystal_density_meas' value 'not measured' was changed to '?'
- the value is perceived as not measured.

Automatic conversion script
Id: cif_fix_values 3008 2015-01-20 13:52:24Z robertas 
;
_cod_original_cell_volume        6687.9(12)
_cod_original_sg_symbol_H-M      P2(1)2(1)2(1)
_cod_database_code               4122951