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_2105781
_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         'C8 H10 N4 O2, C7 H7 N O2'
_chemical_formula_structural     'C8 H10 N4 O2, C7 H7 N O2'
_chemical_formula_sum            'C15 H17 N5 O4'
_chemical_formula_weight         331.33
_chemical_name_common            'caffeine:anthranilic acid co-crystal'
_space_group_crystal_system      orthorhombic
_space_group_IT_number           33
_space_group_name_Hall           'P 2c -2n'
_space_group_name_H-M_alt        'P n a 21'
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   14.53798(14)
_cell_length_b                   11.07930(8)
_cell_length_c                   10.02456(7)
_cell_measurement_temperature    293
_cell_volume                     1614.66(2)
_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            'Position sensitive detector'
_diffrn_measurement_device_type  'Diamond Light Source beamline I11'
_diffrn_radiation_monochromator  Si(111)
_diffrn_radiation_type           Synchrotron
_diffrn_radiation_wavelength     1.033787
_diffrn_source                   synchrotron
_exptl_absorpt_correction_type   none
_exptl_crystal_density_diffrn    1.363
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             696
_pd_block_diffractogram_id       caf_aa_form2
_pd_char_colour                  white
_pd_meas_2theta_range_inc        0.004
_pd_meas_2theta_range_max        40.000
_pd_meas_2theta_range_min        3.000
_pd_meas_number_of_points        9251
_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        0.010
_pd_proc_ls_prof_wR_expected     0.010
_pd_proc_ls_prof_wR_factor       0.013
_pd_spec_mounting                'glass capillary'
_pd_spec_mount_mode              transmission
_pd_spec_shape                   cylinder
_refine_ls_goodness_of_fit_all   1.296
_refine_ls_number_constraints    0
_refine_ls_number_parameters     158
_refine_ls_number_restraints     112
_refine_ls_R_I_factor            0.002
_refine_ls_weighting_scheme      calc
_publcif_datablock.id            {8031983f-e34a-4056-a055-b49ad14b07c0}
_cod_data_source_file            bi5010sup1.cif
_cod_data_source_block           Form2
_cod_depositor_comments
;
 Updating space group information.

 Antanas Vaitkus,
 2018-07-31
;
_cod_database_code               2105781
_cod_database_fobs_code          2105781