X-ray and NMR Crystallography Studies of Novel Theophylline Cocrystals Prepared by Liquid Assisted Grinding
Fernandes, José A.; Sardo, Mariana; Mafra, Luís; Choquesillo-Lazarte, Duane; Masciocchi, Norberto; Crystal Growth & Design 15 (2015) 3674–; doi:10.1021/acs.cgd.5b00279

data_4513334
_publ_section_title
;
 X-ray and NMR Crystallography Studies of Novel Theophylline Cocrystals
 Prepared by Liquid Assisted Grinding
;
_journal_issue                   8
_journal_name_full               'Crystal Growth &amp; Design'
_journal_page_first              3674
_journal_paper_doi               10.1021/acs.cgd.5b00279
_journal_volume                  15
_journal_year                    2015
_chemical_formula_moiety         'C7 H8 N4 O2, C7 H7 N O2'
_chemical_formula_structural     'C7 H8 N4 O2, C7 H7 N O2'
_chemical_formula_sum            'C14 H15 N5 O4'
_chemical_formula_weight         317.30
_chemical_name_common            'Theophylline 4-aminobenzoic acid cocrystal'
_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                96.8928(14)
_cell_angle_beta                 90.8323(17)
_cell_angle_gamma                115.4641(18)
_cell_formula_units_Z            2
_cell_length_a                   7.02064(13)
_cell_length_b                   8.77851(23)
_cell_length_c                   13.10841(22)
_cell_measurement_temperature    298
_cell_volume                     722.15(3)
_computing_cell_refinement       'TOPAS, Bruker AXS 2005, Karlsruhe, Germany'
_computing_molecular_graphics    'Diamond 3.2k (Brandenburg, 1997-2014)'
_computing_publication_material  'TOPAS, Bruker AXS 2005, Karlsruhe, Germany'
_computing_structure_refinement  'TOPAS, Bruker AXS 2005, Karlsruhe, Germany'
_computing_structure_solution    'TOPAS, Bruker AXS 2005, Karlsruhe, Germany'
_diffrn_ambient_temperature      298
_diffrn_detector_type            'Lynxeye linear PSD'
_diffrn_measurement_device_type  'Bruker D8 Advance'
_diffrn_radiation_monochromator  'Ni filter'
_diffrn_radiation_wavelength     1.5418
_diffrn_source_target            copper
_diffrn_source_type              'sealed tube'
_exptl_crystal_density_method    'not measured'
_pd_char_colour                  creamy
_pd_instr_location               ' '
_pd_meas_2theta_range_inc        0.02
_pd_meas_2theta_range_max        105
_pd_meas_2theta_range_min        5
_pd_meas_number_of_points        5001
_pd_meas_scan_method             step
_pd_proc_2theta_range_inc        0.02
_pd_proc_2theta_range_max        105
_pd_proc_2theta_range_min        12.5
_pd_proc_ls_background_function  'Chebychev polynomial'
_pd_proc_ls_profile_function     'fundamental parameters approach'
_pd_proc_ls_prof_R_factor        0.068
_pd_proc_ls_prof_wR_expected     0.006
_pd_proc_ls_prof_wR_factor       0.093
_pd_spec_mounting
;
packed powder glass capillary
;
_pd_spec_mount_mode              reflection
_pd_spec_shape                   'flat sheet'
_pd_spec_size_axial              10
_pd_spec_size_equat              20
_pd_spec_size_thick              0.15
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_all   14.3
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           fullcycle
_refine_ls_number_parameters     39
_refine_ls_number_restraints     0
_refine_ls_shift/su_max          .001
_refine_ls_structure_factor_coef Inet
_refine_ls_weighting_scheme      sigma
_cod_data_source_file            cg5b00279_si_003.cif
_cod_data_source_block           2
_cod_depositor_comments
'Adding full bibliography for 4513334--4513335.cif.'
_cod_original_cell_volume        722.155(29)
_cod_database_code               4513334