The curious case of (caffeine)·(benzoic acid): how heteronuclear seeding allowed the formation of an elusive cocrystal
Bučar, Dejan-Krešimir; Day, Graeme M.; Halasz, Ivan; Zhang, Geoff G. Z.; Sander, John R. G.; Reid, David G.; MacGillivray, Leonard R.; Duer, Melinda J.; Jones, William; Chemical Science 4 (2013) 4417–; doi:10.1039/c3sc51419f

data_1514631
_publ_section_title
;
 The curious case of (caffeine)&#x00B7;(benzoic acid): how heteronuclear
 seeding allowed the formation of an elusive cocrystal
;
_journal_issue                   12
_journal_name_full               'Chemical Science'
_journal_page_first              4417
_journal_paper_doi               10.1039/c3sc51419f
_journal_volume                  4
_journal_year                    2013
_chemical_formula_moiety         'C8 H10 N4 O2, C7 H5 F1 O2'
_chemical_formula_sum            'C15 H15 F N4 O4'
_chemical_formula_weight         334.31
_space_group_IT_number           2
_symmetry_cell_setting           triclinic
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_cell_angle_alpha                105.8710(58)
_cell_angle_beta                 72.7172(63)
_cell_angle_gamma                71.1516(63)
_cell_formula_units_Z            2
_cell_length_a                   8.78113(87)
_cell_length_b                   10.06607(56)
_cell_length_c                   10.5609(14)
_cell_measurement_temperature    293
_cell_volume                     769.83(16)
_computing_cell_refinement       'TOPAS (Bruker 2009)'
_computing_data_collection       'X'Pert Data Collector (Panalytical)'
_computing_structure_refinement  'TOPAS (Bruker 2009)'
_computing_structure_solution    'TOPAS (Bruker 2009)'
_diffrn_ambient_temperature      293
_diffrn_detector_type            'X'Celerator RTMS'
_diffrn_measurement_device_type  'Panalytical X'pert PRO'
_diffrn_radiation_monochromator  none
_diffrn_radiation_type           'Cu K\a'
_diffrn_radiation_wavelength     1.5418
_diffrn_source                   'sealed X-ray tube'
_diffrn_source_target            Cu
_exptl_crystal_colour            white
_exptl_crystal_density_diffrn    1.442
_exptl_crystal_description       'microcrystaline powder'
_pd_char_colour                  white
_pd_meas_2theta_range_inc        0.033
_pd_meas_2theta_range_max        60
_pd_meas_2theta_range_min        3
_pd_meas_number_of_points        1726
_pd_meas_scan_method             cont
_pd_prep_temperature             293
_pd_proc_ls_background_function  'Chebyshev polynomial'
_pd_proc_ls_pref_orient_corr     'Spherical harmonics, 4th order'
_pd_proc_ls_profile_function     'Fundamental parameters'
_pd_proc_ls_prof_R_factor        0.059
_pd_proc_ls_prof_wR_expected     1.03
_pd_proc_ls_prof_wR_factor       0.078
_pd_spec_mounting                'packed powder pellet'
_pd_spec_mount_mode              reflection
_pd_spec_shape                   flat_sheet
_pd_spec_size_axial              14
_pd_spec_size_equat              10
_pd_spec_size_thick              0.5
_refine_ls_goodness_of_fit_all   7.53
_refine_ls_hydrogen_treatment    refall
_refine_ls_matrix_type           full
_refine_ls_number_parameters     167
_refine_ls_R_Fsqd_factor         0.021
_refine_ls_shift/su_max          <0.01
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_scheme      calc
_cod_data_source_file            c3sc51419f.txt
_cod_data_source_block           caf-3FBA
_cod_original_sg_symbol_H-M      P-1
_cod_original_formula_sum        'C15 H15 F1 N4 O4'
_cod_database_code               1514631