From Proton Disorder to Proton Migration: A Continuum in the Hydrogen Bond of a Proton Sponge in the Solid State
Parkin, Andrew; Wozniak, Krzysztof; Wilson, Chick C.; Crystal Growth & Design 7 (2007) 1393–; doi:10.1021/cg0606848

data_4511347
_publ_section_title
;
 From Proton Disorder to Proton Migration:&#x00A0; A Continuum in the
 Hydrogen Bond of a Proton Sponge in the Solid State
;
_journal_issue                   8
_journal_name_full               'Crystal Growth &amp; Design'
_journal_page_first              1393
_journal_paper_doi               10.1021/cg0606848
_journal_volume                  7
_journal_year                    2007
_chemical_formula_moiety         'C22 H22 Cl2 N2 O4'
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_atom_sites_solution_primary     direct
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_computing_cell_refinement       'DENZO/SCALEPACK (Otwinowski & Minor, 1997)'
_computing_data_collection       'COLLECT (Nonius BV, 1997)'
_computing_data_reduction        'DENZO/SCALEPACK (Otwinowski & Minor, 1997)'
_computing_molecular_graphics    'CAMERON (Watkin et al., 1996)'
_computing_publication_material  'CRYSTALS (Betteridge et al., 2003)'
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_computing_structure_solution    'known coordinates'
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_diffrn_measurement_method       \w/2\q
_diffrn_radiation_monochromator  graphite
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_diffrn_reflns_theta_min         1.633
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_exptl_absorpt_process_details   'SORTAV (Blessing)'
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_exptl_crystal_description       prism
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_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
;
 p=(max(Fo^2^,0) + 2Fc^2^)/3 
 Method = SHELXL 97 (Sheldrick, 1997) 
 w=1/[sigma^2^(F^2^) + 0.06 + 0.42p] 
;
_refine_ls_weighting_scheme      calc
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_reflns_limit_k_max              13
_reflns_limit_k_min              -12
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_reflns_threshold_expression     I>2.00u(I)
_oxford_diffrn_Wilson_B_factor   3.90
_oxford_diffrn_Wilson_scale      0.85
_oxford_refine_ls_scale          1.371(8)
_oxford_structure_analysis_title ap90
_cod_data_source_file            publish_300k.cif
_cod_data_source_block           CRYSTALS_cif
_cod_depositor_comments
;
The following automatic conversions were performed:

'_symmetry_cell_setting' value 'Triclinic' changed to 'triclinic'
according to
/usr/data/users/saulius/automatic-downloads/retrospective/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 2281 2013-09-26 08:29:07Z andrius 
;
_cod_original_sg_symbol_H-M      'P -1 '
_cod_database_code               4511347