Four salt phases of theophylline
Buist, Amanda R.; Kennedy, Alan R.; Manzie, Craig; Acta Crystallographica Section C 70 (2014) 220–224; doi:10.1107/S2053229614000825

data_2019388
_publ_section_title
;
 Four salt phases of theophylline
;
_journal_coeditor_code           GZ3251
_journal_issue                   2
_journal_name_full               'Acta Crystallographica Section C'
_journal_page_first              220
_journal_page_last               224
_journal_paper_doi               10.1107/S2053229614000825
_journal_volume                  70
_journal_year                    2014
_chemical_formula_iupac          'C7 H9 N4 O2 +, B1 F4 -'
_chemical_formula_moiety         'C7 H9 N4 O2 +, B1 F4 -'
_chemical_formula_sum            'C7 H9 B F4 N4 O2'
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_chemical_name_systematic
;
1,3-Dimethyl-2,6-dioxo-7<i>H</i>-purin-9-ium tetrafluoroborate
;
_space_group_IT_number           14
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_cell_angle_beta                 115.306(3)
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_cell_measurement_theta_max      29.4074
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_cell_volume                     1040.37(5)
_computing_cell_refinement       'CrysAlis PRO (Oxford Diffraction, 2010)'
_computing_data_collection       'CrysAlis PRO (Oxford Diffraction, 2010)'
_computing_data_reduction        'CrysAlis PRO (Oxford Diffraction, 2010)'
_computing_molecular_graphics
;
ORTEP-3 for Windows (Farrugia, 2012) and X-SEED (Barbour, 2001)
;
_computing_publication_material  'SHELXL97 (Sheldrick, 2008)'
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_diffrn_ambient_temperature      123(2)
_diffrn_measured_fraction_theta_full 0.999
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_diffrn_reflns_limit_l_min       -19
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_diffrn_reflns_theta_max         29.47
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_exptl_absorpt_coefficient_mu    0.170
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_exptl_absorpt_correction_T_min  0.91289
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_exptl_absorpt_process_details
;
(CrysAlis PRO; Oxford Diffraction, 2010)
;
_exptl_crystal_colour            colourless
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_exptl_crystal_density_method    'not measured'
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_refine_ls_number_reflns         2705
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_refine_ls_R_factor_all          0.0397
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_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
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'calc w=1/[\s^2^(Fo^2^)+(0.0316P)^2^+0.5591P] where P=(Fo^2^+2Fc^2^)/3'
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_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            gz3251sup1.cif
_cod_data_source_block           I
_cod_original_sg_symbol_H-M      'P 21/n'
_cod_database_code               2019388