Predicting stoichiometry and structure of solvates.
Cruz-Cabeza, Aurora J; Karki, Shyam; Fábián, László; Friscić, Tomislav; Day, Graeme M; Jones, William; Chemical communications (Cambridge, England) 46 (2010) 2224–2226; doi:10.1039/b922955h

data_7105350
_publ_section_title
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 Predicting stoichiometry and structure of solvates.
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_journal_issue                   13
_journal_name_full               'Chemical communications (Cambridge, England)'
_journal_page_first              2224
_journal_page_last               2226
_journal_paper_doi               10.1039/b922955h
_journal_volume                  46
_journal_year                    2010
_chemical_formula_moiety         'C7 H8 N4 O2, C2 H4 O2'
_chemical_formula_sum            'C9 H12 N4 O4'
_chemical_formula_weight         240.22
_chemical_name_common            'theobromine acetic acid'
_space_group_IT_number           2
_symmetry_cell_setting           triclinic
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_audit_creation_date             2009-08-03T12:16
_audit_creation_method           'from EXP file using GSAS2CIF'
_cell_angle_alpha                95.827(6)
_cell_angle_beta                 96.854(6)
_cell_angle_gamma                100.333(8)
_cell_formula_units_Z            2
_cell_length_a                   5.2185(4)
_cell_length_b                   8.2901(8)
_cell_length_c                   12.9358(11)
_cell_measurement_temperature    298
_cell_volume                     542.27(8)
_computing_structure_refinement  GSAS
_computing_structure_solution    'refinement of predicted structure'
_diffrn_ambient_temperature      298
_diffrn_detector                 RTMS
_diffrn_detector_type            XCelerator
_diffrn_measurement_device_type  'Philips XPert Pro'
_diffrn_radiation_monochromator  'Ni filter'
_diffrn_radiation_polarisn_ratio 0.675
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           'Cu K\a'
_diffrn_radiation_wavelength     1.5418
_diffrn_source                   'sealed X-ray tube'
_diffrn_source_target            Cu
_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    1.471
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             252
_pd_block_id                     TB_AcOH
_pd_calc_method                  'Rietveld Refinement'
_pd_char_particle_morphology     'fine powder'
_pd_instr_location               ' ?'
_pd_meas_2theta_range_inc        0.01675
_pd_meas_2theta_range_max        65.43594
_pd_meas_2theta_range_min        5.01637
_pd_meas_number_of_points        3609
_pd_phase_name                   'predicted theobromine acetic acid'
_pd_proc_2theta_range_inc        0.01675
_pd_proc_2theta_range_max        65.43594
_pd_proc_2theta_range_min        5.01637
_pd_proc_info_datetime           2009-08-03T12:16:11
_pd_proc_info_excluded_regions   ' ?'
_pd_proc_ls_background_function
; GSAS Background function number 1 with 15 terms.
Shifted Chebyshev function of 1st kind
1: 364.774 2: -350.010 3: 151.446 4: -82.2394
5: 75.2331 6: -65.7097 7: 33.7880 8: -9.35992
9: 12.0753 10: -17.2547 11: 14.5767 12: 0.402687
13: -1.26523 14: 0.895312 15: 3.58290
;
_pd_proc_ls_peak_cutoff          0.00100
_pd_proc_ls_pref_orient_corr
; March-Dollase
AXIS 1 Ratio= 0.95350 h=-1.000 k= 1.000 l= 3.000
Prefered orientation correction range: Min= 0.93107, Max= 1.15354
;
_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        0.0366
_pd_proc_ls_prof_wR_expected     0.0503
_pd_proc_ls_prof_wR_factor       0.0458
_pd_proc_number_of_points        3609
_pd_spec_mounting                ' ?'
_pd_spec_mount_mode              reflection
_pd_spec_shape                   flat_sheet
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_all   0.95
_refine_ls_hydrogen_treatment    refall
_refine_ls_matrix_type           full
_refine_ls_number_constraints    2
_refine_ls_number_parameters     115
_refine_ls_number_restraints     93
_refine_ls_R_Fsqd_factor         0.07343
_refine_ls_shift/su_max          0.02
_refine_ls_shift/su_mean         0.00
_refine_ls_weighting_details     1/\s(Y~obs~)^2^
_refine_ls_weighting_scheme      sigma
_reflns_d_resolution_high        1.428
_reflns_d_resolution_low         12.741
_reflns_limit_h_max              3
_reflns_limit_h_min              0
_reflns_limit_k_max              6
_reflns_limit_k_min              -6
_reflns_limit_l_max              9
_reflns_limit_l_min              -9
_reflns_number_total             393
_cod_data_source_file            b922955h.txt
_cod_data_source_block           TB_AcOH
_cod_depositor_comments
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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 (29
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 (47 times).

Automatic conversion script
Id: cif_fix_enum 1527 2010-12-29 10:47:43Z saulius 
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_cod_original_cell_volume        542.27(10)
_cod_database_code               7105350