Water Bridged Assembly and Dimer Formation in Co-Crystals of Caffeine or Theophylline with Polycarboxylic Acids
Das, Babulal; Baruah, Jubaraj B.; Crystal Growth & Design 11 (2011) 278–286; doi:10.1021/cg1012846

data_4510940
_publ_section_title
;
 Water Bridged Assembly and Dimer Formation in Co-Crystals of Caffeine or
 Theophylline with Polycarboxylic Acids
;
_journal_coden_ASTM              CGDEFU
_journal_issue                   1
_journal_name_full               'Crystal Growth & Design'
_journal_page_first              278
_journal_page_last               286
_journal_paper_doi               10.1021/cg1012846
_journal_volume                  11
_journal_year                    2011
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_cell_angle_beta                 95.162(3)
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_computing_molecular_graphics    'Bruker SHELXTL'
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_exptl_crystal_colour            colorless
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_exptl_crystal_density_method    'not measured'
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'calc w=1/[\s^2^(Fo^2^)+(0.1000P)^2^+0.7448P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
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_cod_data_source_file            cg1012846_si_003.cif
_cod_data_source_block           35-pyzdca-theo
_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 

2025-01-26
Z value and formula fixed to values more according to usual
chemical conventions.                 miguel
;
_cod_original_formula_sum            'C24 H28 N12 O14'
_cod_original_formula_weight         708.58
_cod_original_formula_units_Z            2
_cod_original_sg_symbol_H-M      P-1
_cod_database_code               4510940