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_7103035
_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 - D-malic acid 1/1'
_chemical_name_systematic
;
theophylline - D-malic acid 1/1
;
_space_group_IT_number           4
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  'P 2yb'
_symmetry_space_group_name_H-M   'P 1 21 1'
_audit_creation_date             2007-03-08T09:48
_audit_creation_method           'from EXP file using GSAS2CIF'
_audit_update_record
' 2007-03-08T09:48 Initial CIF as created by GSAS2CIF'
_cell_angle_alpha                90.0
_cell_angle_beta                 108.5890(19)
_cell_angle_gamma                90.0
_cell_formula_units_Z            4
_cell_length_a                   15.8592(8)
_cell_length_b                   6.07909(30)
_cell_length_c                   14.6549(9)
_cell_measurement_temperature    293
_cell_volume                     1339.16(17)
_computing_structure_refinement  GSAS
_diffrn_ambient_temperature      293
_diffrn_detector                 'Linear PSD'
_diffrn_detector_type            Stoe
_diffrn_measurement_device_type  'Stoe Stadi-P'
_diffrn_radiation_polarisn_ratio 2.0
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           'Co K\a'
_diffrn_radiation_wavelength     1.78892
_diffrn_source                   'sealed X-ray tube'
_diffrn_source_target            Co
_diffrn_source_type              'Stoe Stadi-P'
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  1.00000
_exptl_absorpt_process_details
; GSAS Absorption/surface roughness correction: function number 0
No correction is applied.
;
_exptl_crystal_density_diffrn    1.558
_exptl_crystal_F_000             656.0
_pd_block_id
2007-03-08T09:48|RIETVELD_ANGLES_F10_|Burley|Stoe_Stadi-P,_Cambridge_Chemis
_pd_calc_method                  'Rietveld Refinement'
_pd_char_colour                  white
_pd_instr_location               ' ?'
_pd_meas_2theta_range_inc        0.01
_pd_meas_2theta_range_max        59.99
_pd_meas_2theta_range_min        2.0
_pd_meas_scan_method             step
_pd_phase_name                   'P 21'
_pd_proc_2theta_range_inc        0.01
_pd_proc_2theta_range_max        59.98758
_pd_proc_2theta_range_min        1.99758
_pd_proc_info_datetime           2007-03-08T09:48:24
_pd_proc_info_excluded_regions   ' ?'
_pd_proc_ls_background_function
; GSAS Background function number 1 with 10 terms.
Shifted Chebyshev function of 1st kind
1: 333.990 2: -120.368 3: -45.2306 4: 4.17554
5: 47.2464 6: -18.2809 7: -7.04790 8: -0.677797
9: 15.9075 10: -6.26153
;
_pd_proc_ls_peak_cutoff          0.00100
_pd_proc_ls_pref_orient_corr
; March-Dollase
AXIS 1 Ratio= 1.001184 h= 1.000 k= 0.000 l= 1.000
Prefered orientation correction range: Min= 0.96528, Max= 1.01782
;
_pd_proc_ls_profile_function
;
CW Profile function number 3 with 19 terms
Pseudovoigt profile coefficients as parameterized in
P. Thompson, D.E. Cox & J.B. Hastings (1987). J. Appl. Cryst.,20,79-83.
Asymmetry correction of L.W. Finger, D.E. Cox & A. P. Jephcoat (1994).
J. Appl. Cryst.,27,892-900.
Peak tails are ignored where the intensity is below 0.0010 times the peak
Aniso. broadening axis 0.0 0.0 1.0
;
_pd_proc_ls_prof_R_factor        0.0457
_pd_proc_ls_prof_wR_expected     0.0449
_pd_proc_ls_prof_wR_factor       0.0583
_refine_ls_goodness_of_fit_all   1.38
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     206
_refine_ls_number_restraints     224
_refine_ls_R_Fsqd_factor         0.04287
_refine_ls_shift/su_max          0.05
_refine_ls_shift/su_mean         0.00
_reflns_d_resolution_high        1.790
_reflns_d_resolution_low         15.033
_reflns_limit_h_max              11
_reflns_limit_h_min              0
_reflns_limit_k_max              4
_reflns_limit_k_min              0
_reflns_limit_l_max              10
_reflns_limit_l_min              -11
_reflns_number_total             300
_cod_data_source_file            b717532a.txt
_cod_data_source_block           theophylline-Dmalic_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 (170
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 (116 times).

Automatic conversion script
Id: cif_fix_enum 1527 2010-12-29 10:47:43Z saulius 
;
_cod_original_sg_symbol_H-M      'P 21'
_cod_database_code               7103035