New Insights into an Old Molecule: Interaction Energies of Theophylline Crystal Forms
Fucke, Katharina; McIntyre, Garry J.; Wilkinson, Clive; Henry, Marc; Howard, Judith A. K.; Steed, Jonathan W.; Crystal Growth & Design 12 (2012) 1395–; doi:10.1021/cg201499s

data_4505535
_publ_section_title
;
 New Insights into an Old Molecule: Interaction Energies of Theophylline
 Crystal Forms
;
_journal_issue                   3
_journal_name_full               'Crystal Growth &amp; Design'
_journal_page_first              1395
_journal_paper_doi               10.1021/cg201499s
_journal_volume                  12
_journal_year                    2012
_chemical_formula_sum            'C7 H10 N4 O3'
_chemical_formula_weight         198.18
_chemical_name_systematic
; 
 ? 
;
_space_group_IT_number           14
_symmetry_space_group_name_Hall  '-P 2yn'
_symmetry_space_group_name_H-M   'P 1 21/n 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                 97.511(2)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   4.4159(3)
_cell_length_b                   15.1675(9)
_cell_length_c                   12.9224(7)
_cell_measurement_temperature    20(2)
_cell_volume                     858.09(9)
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      20(2)
_diffrn_measured_fraction_theta_full 0.372
_diffrn_measured_fraction_theta_max 0.372
_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  0.2323
_diffrn_reflns_av_sigmaI/netI    0.1441
_diffrn_reflns_limit_h_max       7
_diffrn_reflns_limit_h_min       -6
_diffrn_reflns_limit_k_max       24
_diffrn_reflns_limit_k_min       -23
_diffrn_reflns_limit_l_max       20
_diffrn_reflns_limit_l_min       -20
_diffrn_reflns_number            4378
_diffrn_reflns_theta_full        35.94
_diffrn_reflns_theta_max         35.94
_diffrn_reflns_theta_min         4.72
_exptl_absorpt_coefficient_mu    0.000
_exptl_crystal_density_diffrn    1.534
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             256
_refine_diff_density_max         2.450
_refine_diff_density_min         -2.782
_refine_diff_density_rms         0.660
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.192
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     223
_refine_ls_number_reflns         1507
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.192
_refine_ls_R_factor_all          0.1372
_refine_ls_R_factor_gt           0.1326
_refine_ls_shift/su_max          0.231
_refine_ls_shift/su_mean         0.002
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.1608P)^2^+213.6535P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.3703
_refine_ls_wR_factor_ref         0.3712
_reflns_number_gt                1477
_reflns_number_total             1507
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            cg201499s_si_006.cif
_cod_data_source_block
g:\arbeit\theoph~1\crysta~1\vivaldi\theo20~1\new_20k
_cod_database_code               4505535