Charge-density analysis in polymorphs of urea–barbituric acid co-crystals
Gryl, Marlena; Krawczuk-Pantula, Anna; Stadnicka, Katarzyna; Acta Crystallographica Section B 67 (2011) 144–154; doi:10.1107/S0108768111002412

data_2104911
_publ_section_title
;
 Charge-density analysis in polymorphs of urea--barbituric acid
 co-crystals
;
_journal_coeditor_code           GW5010
_journal_issue                   2
_journal_name_full               'Acta Crystallographica Section B'
_journal_page_first              144
_journal_page_last               154
_journal_paper_doi               10.1107/S0108768111002412
_journal_volume                  67
_journal_year                    2011
_chemical_compound_source        'synthesis as described'
_chemical_formula_moiety         'C4 H4 N2 O3, C H4 N2 O '
_chemical_formula_sum            'C5 H8 N4 O4'
_chemical_formula_weight         188.15
_chemical_name_common            'barbituric acid urea addition compound'
_chemical_name_systematic
'2,4,6(1H,3H,5H)-Pyrimidinetrione urea addition compound'
_space_group_IT_number           9
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  'C -2yc'
_symmetry_space_group_name_H-M   'C 1 c 1'
_cell_angle_alpha                90
_cell_angle_beta                 110.093(2)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   16.0474(5)
_cell_length_b                   5.0280(2)
_cell_length_c                   10.3879(3)
_cell_measurement_reflns_used    3979
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      53.867
_cell_measurement_theta_min      0.998
_cell_measurement_wavelength     0.71073
_cell_volume                     787.15(5)
_computing_cell_refinement       'DENZO-SMN (Otwinowski & Minor, 1997)'
_computing_data_collection       'KappaCCD Server Software (Nonius, 1997)'
_computing_data_reduction
'HKL DENZO and Scalepack (Otwinowski & Minor, 1997)'
_computing_molecular_graphics
;
  PLATON (Spek, 2003); ORTEP-3 for Windows (Farrugia, 1997); MERCURY (Version
  1.4; Macrae et al., 2006)
;
_computing_publication_material  'Volkov et al, (2006)'
_computing_structure_refinement  'Volkov et al, (2006)'
_computing_structure_solution    'SIR92 (Altomare et al., 1994)'
_diffrn_ambient_temperature      100(2)
_diffrn_detector                 'CCD plate'
_diffrn_detector_area_resol_mean 9
_diffrn_measured_fraction_theta_full 0.985
_diffrn_measured_fraction_theta_max 0.985
_diffrn_measurement_device       '95mm CCD camera on \k-goniostat'
_diffrn_measurement_device_type  KappaCCD
_diffrn_measurement_method       '\w scans at\c=55\%'
_diffrn_radiation_monochromator  'horizontally mounted graphite crystal'
_diffrn_radiation_source         'fine focus sealed tube'
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0415
_diffrn_reflns_limit_h_max       33
_diffrn_reflns_limit_h_min       -36
_diffrn_reflns_limit_k_max       11
_diffrn_reflns_limit_k_min       0
_diffrn_reflns_limit_l_max       23
_diffrn_reflns_limit_l_min       0
_diffrn_reflns_number            6342
_diffrn_reflns_reduction_process
;
 Merged with SORTAV
 R.H. Blessing, (1987) Cryst. Rev. 1, 3-58
 R.H. Blessing, (1989) J. Appl. Cryst. 22, 396-397
;
_diffrn_reflns_theta_full        52.49
_diffrn_reflns_theta_max         52.49
_diffrn_source                   'Nonius KappaCCD'
_exptl_absorpt_coefficient_mu    0.138
_exptl_absorpt_correction_T_max  0.9796
_exptl_absorpt_correction_T_min  0.9534
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
        HKL DENZO and Scalepack (Otwinowski & Minor, 1997)
;
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.588
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             392
_exptl_crystal_size_max          0.35
_exptl_crystal_size_mid          0.32
_exptl_crystal_size_min          0.15
_refine_diff_density_max         0.302
_refine_diff_density_min         -0.36
_refine_diff_density_rms         0.072
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.036
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     274
_refine_ls_number_reflns         3775
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.056
_refine_ls_R_factor_gt           0.038
_refine_ls_shift/su_max          0.00001
_refine_ls_structure_factor_coef F
_refine_ls_weighting_details
;
        calc w1 = 1/[s^2^(Fo)]
;
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_ref         0.027
_reflns_number_gt                5464
_reflns_number_total             6342
_reflns_threshold_expression     >2/s(I)
_cod_data_source_file            gw5010.cif
_cod_data_source_block           II
_cod_depositor_comments
;
The following automatic conversions were performed:
'_symmetry_cell_setting' value 'Monoclinic' changed to 'monoclinic'
according to '/home/saulius/struct/CIF-dictionaries/cif_core.dic'
dictionary named 'cif_core.dic' version 2.4.1 from 2010-06-29.

Automatic conversion script
Id: cif_fix_enum 1555 2011-01-17 13:19:09Z saulius 
;
_cod_original_sg_symbol_H-M      'C c'
_cod_database_code               2104911
_cod_database_fobs_code          2104911