Polymorphs, hydrates and solvates of a co-crystal of caffeine with anthranilic acid
Madusanka, Nadeesh; Eddleston, Mark D.; Arhangelskis, Mihails; Jones, William; Acta Crystallographica Section B 70 (2014) 72–80; doi:10.1107/S2052520613033167

data_2105783
_publ_section_title
;
 Polymorphs, hydrates and solvates of a co-crystal of caffeine with
 anthranilic acid
;
_journal_issue                   1
_journal_name_full               'Acta Crystallographica Section B'
_journal_page_first              72
_journal_page_last               80
_journal_paper_doi               10.1107/S2052520613033167
_journal_volume                  70
_journal_year                    2014
_chemical_formula_moiety         '2(C8 H10 N4 O2), 2(C7 H7 N O2), C6 H5 Br'
_chemical_formula_structural     '2(C8 H10 N4 O2), 2(C7 H7 N O2), C6 H5 Br'
_chemical_formula_sum            'C36 H39 Br N10 O8'
_chemical_formula_weight         819.67
_chemical_name_common            'caffeine:anthranilic acid hemibromobenzene'
_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_Hall           '-P 1'
_space_group_name_H-M_alt        'P -1'
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_cell_angle_alpha                68.991(4)
_cell_angle_beta                 80.215(5)
_cell_angle_gamma                64.007(4)
_cell_formula_units_Z            2
_cell_length_a                   12.569(3)
_cell_length_b                   13.409(3)
_cell_length_c                   13.269(3)
_cell_measurement_temperature    293
_cell_volume                     1876.3(8)
_computing_cell_refinement
;
DASH 3.3 (David et al., 2006) and DICVOL 06 (Boultif & Louer, 2004)
;
_computing_data_collection       'X'Pert Data Collector (Panalytical, 2010)'
_computing_structure_refinement  'TOPAS Academic'
_computing_structure_solution    'TOPAS Academic (Coelho, 2007)'
_diffrn_ambient_temperature      293
_diffrn_detector_type            X'Celerator
_diffrn_measurement_device_type  'Panalytical X'pert Powder'
_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_absorpt_coefficient_mu    2.049
_exptl_crystal_density_diffrn    1.451
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             848
_pd_block_diffractogram_id       caf_aa_bromobenzene
_pd_char_colour                  white
_pd_meas_2theta_range_inc        0.0167
_pd_meas_2theta_range_max        49.992
_pd_meas_2theta_range_min        5.005
_pd_meas_number_of_points        2693
_pd_meas_scan_method             cont
_pd_proc_ls_background_function  'Chebyshev polynomial'
_pd_proc_ls_pref_orient_corr     'spherical harmonics'
_pd_proc_ls_profile_function     pseudo-Voigt
_pd_proc_ls_prof_R_factor        0.046
_pd_proc_ls_prof_wR_expected     0.040
_pd_proc_ls_prof_wR_factor       0.059
_pd_spec_mounting                'glass slide'
_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   1.470
_refine_ls_number_constraints    0
_refine_ls_number_parameters     323
_refine_ls_number_restraints     255
_refine_ls_R_I_factor            0.016
_refine_ls_weighting_scheme      calc
_publcif_datablock.id            {c44ac2f4-555d-4dbe-9b4f-145d4dfd1a7b}
_cod_data_source_file            bi5010sup1.cif
_cod_data_source_block           Bromobenzene_Hemisolvate
_cod_database_code               2105783
_cod_database_fobs_code          2105783