Examining the robustness of a theophylline cocrystal during grinding with additives
Abourahma, Heba; Urban, Jennifer M.; Morozowich, Nicole; Chan, Benny; CrystEngComm 14 (2012) 6163–; doi:10.1039/c2ce25495f

data_7208504
_publ_section_title
;
 Examining the robustness of a theophylline cocrystal during grinding with
 additives
;
_journal_issue                   19
_journal_name_full               CrystEngComm
_journal_page_first              6163
_journal_paper_doi               10.1039/c2ce25495f
_journal_volume                  14
_journal_year                    2012
_chemical_formula_sum            'C12 H20 N10 O3 S'
_chemical_formula_weight         384.44
_chemical_melting_point          179
_chemical_name_common            Theophylline-melamine
_chemical_name_systematic
;
?
;
_space_group_IT_number           14
_symmetry_space_group_name_Hall  '-P 2ybc'
_symmetry_space_group_name_H-M   'P 1 21/c 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                90.00
_cell_angle_beta                 109.4230(10)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   15.4964(11)
_cell_length_b                   8.8674(6)
_cell_length_c                   13.2985(9)
_cell_measurement_temperature    293(2)
_cell_volume                     1723.4(2)
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 2008)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 0.953
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0293
_diffrn_reflns_av_sigmaI/netI    0.0239
_diffrn_reflns_limit_h_max       20
_diffrn_reflns_limit_h_min       -19
_diffrn_reflns_limit_k_max       11
_diffrn_reflns_limit_k_min       -11
_diffrn_reflns_limit_l_max       17
_diffrn_reflns_limit_l_min       -17
_diffrn_reflns_number            19732
_diffrn_reflns_theta_full        25.00
_diffrn_reflns_theta_max         28.58
_diffrn_reflns_theta_min         2.69
_exptl_absorpt_coefficient_mu    0.227
_exptl_crystal_colour            clear
_exptl_crystal_density_diffrn    1.482
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             808
_exptl_crystal_size_max          0.2
_exptl_crystal_size_mid          0.2
_exptl_crystal_size_min          0.2
_refine_diff_density_max         0.334
_refine_diff_density_min         -0.332
_refine_diff_density_rms         0.054
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.044
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     271
_refine_ls_number_reflns         4187
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.044
_refine_ls_R_factor_all          0.0443
_refine_ls_R_factor_gt           0.0345
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0423P)^2^+0.8437P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0852
_refine_ls_wR_factor_ref         0.0913
_reflns_number_gt                3477
_reflns_number_total             4187
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            c2ce25495f.txt
_cod_data_source_block           mm54new
_cod_original_sg_symbol_H-M      P21/c
_cod_database_code               7208504