Exploring the relationship between cocrystal stability and symmetry: is Wallach's rule applicable to multi-component solids?
Friscić, Tomislav; Fábián, László; Burley, Jonathan C; Reid, David G; Duer, Melinda J; Jones, William; Chemical communications (Cambridge, England)  (2008) 1644–1646; doi:10.1039/b717532a

data_7103034
_publ_section_title
;
 Exploring the relationship between cocrystal stability and symmetry:
 is Wallach's rule applicable to multi-component solids?
;
_journal_issue                   14
_journal_name_full               'Chemical communications (Cambridge, England)'
_journal_page_first              1644
_journal_page_last               1646
_journal_paper_doi               10.1039/b717532a
_journal_year                    2008
_chemical_formula_sum            'C11 H14 N4 O7'
_chemical_formula_weight         314.25
_chemical_name_common            'theophylline - DL-malic acid 1/1'
_chemical_name_systematic
;
theophylline - DL-malic acid 1/1
;
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2yn'
_symmetry_space_group_name_H-M   'P 1 21/n 1'
_audit_creation_date             2007-07-25T11:13
_audit_creation_method           'from EXP file using GSAS2CIF'
_audit_update_record
' 2007-07-25T11:13 Initial CIF as created by GSAS2CIF'
_cell_angle_alpha                90.0
_cell_angle_beta                 106.4298(17)
_cell_angle_gamma                90.0
_cell_formula_units_Z            4
_cell_length_a                   14.9572(8)
_cell_length_b                   6.07159(26)
_cell_length_c                   15.5163(6)
_cell_measurement_reflns_used    422
_cell_measurement_temperature    293
_cell_measurement_theta_max      30
_cell_measurement_theta_min      4.17
_cell_volume                     1351.56(14)
_computing_structure_refinement  GSAS
_exptl_absorpt_coefficient_mu    0
_exptl_absorpt_correction_type   none
_exptl_crystal_density_diffrn    1.544
_exptl_crystal_description       powder
_exptl_crystal_F_000             656.0
_pd_block_id                     2007-07-25T11:13|TOMISLAV_F10|Burley|Overall
_pd_char_colour                  white
_pd_phase_name                   TP-DLmal
_refine_diff_density_max         0.106
_refine_diff_density_min         -0.087
_refine_ls_extinction_coef       0
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_all   2.98
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_constraints    0
_refine_ls_number_parameters     119
_refine_ls_number_reflns         422
_refine_ls_number_restraints     111
_refine_ls_restrained_S_all      2.98
_refine_ls_restrained_S_obs      2.98
_refine_ls_shift/su_max          0.02
_refine_ls_shift/su_mean         0.01
_refine_ls_structure_factor_coef Inet
_refine_ls_weighting_details     'Rietveld refinement'
_refine_ls_weighting_scheme      sigma
_cod_data_source_file            b717532a.txt
_cod_data_source_block           theophylline-DLmalic_acid_(1/1)
_cod_depositor_comments
;
The following automatic conversions were performed:
'_geom_bond_publ_flag' value 'N' changed to 'n' according to
'/home/saulius/struct/CIF-dictionaries/cif_core.dic' dictionary named
'cif_core.dic' version 2.4.1 from 2010-06-29 (66
times).

'_geom_angle_publ_flag' value 'N' changed to 'n' according to
'/home/saulius/struct/CIF-dictionaries/cif_core.dic' dictionary named
'cif_core.dic' version 2.4.1 from 2010-06-29 (43 times).

Automatic conversion script
Id: cif_fix_enum 1527 2010-12-29 10:47:43Z saulius 
;
_cod_original_sg_symbol_H-M      'P 21/n'
_cod_database_code               7103034