Supramolecular architecture of theophylline polymorphs, monohydrate and co-crystals with iodine: study from the energetic viewpoint
Konovalova, Irina S.; Shishkina, Svitlana V.; Wyshusek, Maik; Patzer, Michael; Reiss, Guido J.; RSC Advances 14 (2024) 29774–29788; doi:10.1039/D4RA04368E

data_7249353
_publ_section_title
;
 Supramolecular architecture of theophylline polymorphs, monohydrate and
 co-crystals with iodine: study from the energetic viewpoint
;
_journal_issue                   41
_journal_name_full               'RSC Advances'
_journal_page_first              29774
_journal_page_last               29788
_journal_paper_doi               10.1039/D4RA04368E
_journal_volume                  14
_journal_year                    2024
_chemical_formula_moiety         'C7 H8 N4 O2'
_chemical_formula_sum            'C7 H8 N4 O2'
_chemical_formula_weight         180.17
_space_group_crystal_system      monoclinic
_space_group_IT_number           7
_space_group_name_Hall           'P -2yac'
_space_group_name_H-M_alt        'P 1 n 1'
_atom_sites_solution_hydrogens   geom
_audit_creation_method           SHELXL-2019/2
_audit_update_record
;
2023-05-22 deposited with the CCDC.	2024-09-11 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 98.965(8)
_cell_angle_gamma                90
_cell_formula_units_Z            2
_cell_length_a                   3.8744(4)
_cell_length_b                   12.8898(9)
_cell_length_c                   8.1167(6)
_cell_measurement_temperature    290(2)
_cell_volume                     400.40(6)
_computing_structure_refinement  'SHELXL-2019/2 (Sheldrick, 2019)'
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.871
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0240
_diffrn_reflns_av_unetI/netI     0.0419
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.871
_diffrn_reflns_limit_h_max       5
_diffrn_reflns_limit_h_min       -4
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_k_min       -17
_diffrn_reflns_limit_l_max       10
_diffrn_reflns_limit_l_min       -11
_diffrn_reflns_number            2386
_diffrn_reflns_point_group_measured_fraction_full 0.820
_diffrn_reflns_point_group_measured_fraction_max 0.680
_diffrn_reflns_theta_full        26.000
_diffrn_reflns_theta_max         29.318
_diffrn_reflns_theta_min         2.992
_exptl_absorpt_coefficient_mu    0.114
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.494
_exptl_crystal_F_000             188
_refine_diff_density_max         0.174
_refine_diff_density_min         -0.190
_refine_diff_density_rms         0.043
_refine_ls_abs_structure_details
;
 Flack x determined using 360 quotients [(I+)-(I-)]/[(I+)+(I-)]
 (Parsons, Flack and Wagner, Acta Cryst. B69 (2013) 249-259).
;
_refine_ls_abs_structure_Flack   -2.0(10)
_refine_ls_extinction_coef       0.015(3)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc^2^\l^3^/sin(2\q)]^-1/4^
_refine_ls_extinction_method     'SHELXL-2019/2 (Sheldrick 2019)'
_refine_ls_goodness_of_fit_ref   1.033
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     121
_refine_ls_number_reflns         1499
_refine_ls_number_restraints     2
_refine_ls_restrained_S_all      1.033
_refine_ls_R_factor_all          0.0689
_refine_ls_R_factor_gt           0.0491
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0120P)^2^+0.3000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0908
_refine_ls_wR_factor_ref         0.0983
_reflns_Friedel_coverage         0.550
_reflns_Friedel_fraction_full    0.638
_reflns_Friedel_fraction_max     0.487
_reflns_number_gt                1168
_reflns_number_total             1499
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            d4ra04368e2.cif
_cod_data_source_block           exp_276_2
_cod_original_cell_volume        400.40(5)
_cod_original_sg_symbol_H-M      'P n'
_cod_database_code               7249353
_shelx_shelxl_version_number     2019/2
_shelx_res_checksum              54698
_shelx_hkl_checksum              1699