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_1514629
_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 H6 O2'
_chemical_formula_sum            'C15 H16 N4 O4'
_chemical_formula_weight         316.32
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2ybc'
_symmetry_space_group_name_H-M   'P 1 21/c 1'
_cell_angle_alpha                90
_cell_angle_beta                 104.5787(42)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   11.2358(13)
_cell_length_b                   9.1056(10)
_cell_length_c                   15.9131(18)
_cell_measurement_temperature    293
_cell_volume                     1575.6(3)
_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    1.334
_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        0.062
_pd_proc_ls_prof_wR_expected     2.61
_pd_proc_ls_prof_wR_factor       0.081
_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   3.11
_refine_ls_hydrogen_treatment    refall
_refine_ls_matrix_type           full
_refine_ls_number_parameters     165
_refine_ls_R_Fsqd_factor         0.016
_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-BA
_cod_original_cell_volume        1575.64(31)
_cod_original_sg_symbol_H-M      P21/c
_cod_database_code               1514629