Investigation of an Amide-Pseudo Amide Hydrogen Bonding Motif within a Series of Theophylline:Amide Cocrystals
Eddleston, Mark D.; Arhangelskis, Mihails; Fábián, Laszlo; Tizzard, Graham J.; Coles, Simon J.; Jones, William; Crystal Growth & Design  (2015) –; doi:10.1021/acs.cgd.5b00905

data_4513792
_publ_section_title
;
 Investigation of an Amide-Pseudo Amide Hydrogen Bonding Motif within a
 Series of Theophylline:Amide Cocrystals
;
_journal_name_full               'Crystal Growth &amp; Design'
_journal_paper_doi               10.1021/acs.cgd.5b00905
_journal_year                    2015
_chemical_formula_moiety         '(C7 H8 N4 O2), (C5 H5 N3 O1)'
_chemical_formula_structural     '(C7 H8 N4 O2), (C5 H5 N3 O1)'
_chemical_formula_sum            'C12 H13 N7 O3'
_chemical_formula_weight         303.28
_chemical_name_common
'1:1 theophylline pyrazinamide cocrystal Form I'
_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'
_symmetry_space_group_name_Hall  'P 2c -2n'
_symmetry_space_group_name_H-M   'P n a 21'
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   13.4545(15)
_cell_length_b                   13.2880(19)
_cell_length_c                   7.62149(40)
_cell_measurement_temperature    293
_cell_volume                     1362.6(3)
_computing_cell_refinement       'DICVOL 06 (Louer et al)'
_computing_data_collection       'X'Pert Data Collector (Panalytical)'
_computing_structure_refinement  'TOPAS Academic (Coelho 2007)'
_computing_structure_solution    'Expo 2014 (Altomare et al)'
_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_crystal_density_diffrn    1.4784(4)
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             632
_pd_char_colour                  white
_pd_instr_location               ' ?'
_pd_meas_2theta_range_inc        0.0167
_pd_meas_2theta_range_max        49.975
_pd_meas_2theta_range_min        3.000
_pd_meas_number_of_points        2812
_pd_meas_scan_method             cont
_pd_prep_temperature             293
_pd_proc_2theta_range_inc        0.0167
_pd_proc_2theta_range_max        49.975
_pd_proc_2theta_range_min        5
_pd_proc_ls_background_function  'Chebyshev polynomial'
_pd_proc_ls_profile_function     pseudo-Voigt
_pd_proc_ls_prof_R_factor        0.050
_pd_proc_ls_prof_wR_expected     0.013
_pd_proc_ls_prof_wR_factor       0.066
_pd_proc_wavelength              1.5418
_pd_spec_mounting                'glass slide'
_pd_spec_size_axial              14
_pd_spec_size_equat              10
_pd_spec_size_thick              0.5
_refine_ls_goodness_of_fit_all   5.235
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_constraints    92
_refine_ls_number_parameters     37
_refine_ls_number_restraints     0
_refine_ls_R_I_factor            0.010
_refine_ls_weighting_scheme      calc
_cod_data_source_file            cg5b00905_si_002.cif
_cod_data_source_block           ME_003
_cod_original_cell_volume        1362.59(36)
_cod_database_code               4513792