Solution cocrystallization, an effective tool to explore the variety of cocrystal systems: caffeine/dicarboxylic acid cocrystals
Leyssens, T.; Tumanova, N.; Robeyns, K.; Candoni, N.; Veesler, S.; CrystEngComm 16 (2014) 9603–; doi:10.1039/C4CE01495B

data_7217871
_publ_section_title
;
 Solution cocrystallization, an effective tool to explore the variety of
 cocrystal systems: caffeine/dicarboxylic acid cocrystals
;
_journal_issue                   41
_journal_name_full               CrystEngComm
_journal_page_first              9603
_journal_paper_doi               10.1039/C4CE01495B
_journal_volume                  16
_journal_year                    2014
_chemical_formula_moiety         '2(C8 H10 N4 O2), C5 H6 O4'
_chemical_formula_sum            'C21 H26 N8 O8'
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_space_group_name_Hall           '-P 1'
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_symmetry_space_group_name_Hall  '-P 1'
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_cell_angle_gamma                61.808(6)
_cell_formula_units_Z            2
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_computing_cell_refinement
;
CrysAlisPro, Agilent Technologies,
Version 1.171.36.21 (release 14-08-2012 CrysAlis171 .NET)
(compiled Sep 14 2012,17:21:16)
;
_computing_data_collection       MAR
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;
CrysAlisPro, Agilent Technologies,
Version 1.171.36.21 (release 14-08-2012 CrysAlis171 .NET)
(compiled Sep 14 2012,17:21:16)
;
_computing_molecular_graphics    'MERCURY (Macrae et al., 2008)'
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;

'MERCURY (Macrae et al., 2008), Platon (Spek, 2009)'

;
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;
'150 images, \D\F 1.5\% '
'120 images, \D\F 1.5\%  (2nd orientation)'
;
_diffrn_radiation_monochromator  'Xenocs Fox3D mirror'
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_diffrn_reflns_limit_k_min       -9
_diffrn_reflns_limit_l_max       24
_diffrn_reflns_limit_l_min       -24
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_exptl_absorpt_coefficient_mu    0.115
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_exptl_crystal_description       block
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_refine_ls_extinction_method     none
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_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0323P)^2^+2.9683P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1626
_refine_ls_wR_factor_ref         0.1662
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_reflns_number_gt                3756
_reflns_number_total             4159
_reflns_threshold_expression     'I > 2\s(I)'
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_cod_data_source_block           tlmo024
_cod_depositor_comments
'Adding full bibliography for 7217867--7217872.cif.'
_cod_original_cell_volume        1175.10(14)
_cod_database_code               7217871
_shelx_estimated_absorpt_t_min   0.956
_shelx_estimated_absorpt_t_max   0.986
_shelxl_version_number           2014-3
_shelx_res_checksum              16595