Toward the Understanding of Modulation in Molecular Materials: Barluenga's Reagent and its Analogues.
Kim, Yejin; Mckinley, Emma J.; Christensen, Kirsten E.; Rees, Nicholas H.; Thompson, Amber L.; Crystal Growth & Design 14 (2014) 6294–6301; doi:10.1021/cg500983s

data_4512316
_publ_section_title
;
 Toward the Understanding of Modulation in Molecular Materials:
 Barluenga's Reagent and its Analogues.
;
_journal_coden_ASTM              CGDEFU
_journal_issue                   12
_journal_name_full               'Crystal Growth & Design'
_journal_page_first              6294
_journal_page_last               6301
_journal_paper_doi               10.1021/cg500983s
_journal_volume                  14
_journal_year                    2014
_chemical_formula_moiety         'C10 H10 I N2, C F3 O3 S'
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_atom_sites_solution_primary     other
_audit_creation_date             2014-05-24
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_cell_angle_alpha                92.950(5)
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_cell_formula_units_Z            2
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_cell_length_b                   10.7513(7)
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_cell_measurement_temperature    300
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_computing_molecular_graphics    'CAMERON (Watkin et al., 1996)'
_computing_publication_material  'CRYSTALS (Betteridge et al., 2003)'
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_computing_structure_solution    'Superflip (Palatinus & Chapuis, 2007)'
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_diffrn_measured_fraction_theta_max 0.979
_diffrn_measurement_device       Area
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_diffrn_measurement_method       \w
_diffrn_radiation_monochromator  graphite
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_refine_diff_density_max         1.63
_refine_diff_density_min         -1.27
_refine_ls_extinction_method     None
_refine_ls_goodness_of_fit_ref   0.9584
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_refine_ls_number_reflns         3181
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_refine_ls_shift/su_mean         0.0000251
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
;
 Method= Modified Sheldrick 
 w=1/[\s^2^(F^2^) + ( 0.11P)^2^ + 0.16P] 
 ,where P=(max(Fo^2^,0) + 2Fc^2^)/3 
;
_refine_ls_weighting_scheme      calc
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_reflns_threshold_expression     I>2.0\s(I)
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_oxford_reflns_number_all        3181
_oxford_reflns_threshold_expression_ref I>-3.0\s(I)
_oxford_structure_analysis_title 052yk14-300K
_cod_data_source_file            cg500983s_si_002.cif
_cod_data_source_block           IPy2OTf-300K
_cod_depositor_comments
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The following automatic conversions were performed:

'_chemical_melting_point' value 'not measured' was changed to '?' -
the value is undefined or not given.

'_atom_sites_solution_primary'
value 'Other' changed to 'other' 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 

 Adding full bibliography for 4512310--4512328.cif.
;
_cod_original_formula_sum        'C11 H10 F3 I1 N2 O3 S1'
_cod_database_code               4512316