Predictable Disorder versus Polymorphism in the Rationalization of Structural Diversity: A Multidisciplinary Study of Eniluracil
Copley, Royston C. B.; Barnett, Sarah A.; Karamertzanis, Panagiotis G.; Harris, Kenneth D. M.; Kariuki, Benson M.; Xu, Mingcan; Nickels, E. Anne; Lancaster, Robert W.; Price, Sarah L.; Crystal Growth & Design 8 (2008) 3474–; doi:10.1021/cg800517h

data_4503799
_publ_section_title
;
 Predictable Disorder versus Polymorphism in the Rationalization of
 Structural Diversity: A Multidisciplinary Study of Eniluracil
;
_journal_issue                   9
_journal_name_full               'Crystal Growth &amp; Design'
_journal_page_first              3474
_journal_paper_doi               10.1021/cg800517h
_journal_volume                  8
_journal_year                    2008
_chemical_formula_moiety         'C6 H4 N2 O2'
_chemical_formula_sum            'C6 H4 N2 O2'
_chemical_formula_weight         136.11
_chemical_name_systematic
;
5-Ethynyl-2,4(1H,3H)-pyrimidinedione - eniluracil
;
_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'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_audit_creation_method           SHELXL-97
_cell_angle_alpha                90.00
_cell_angle_beta                 101.2085(17)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   9.0169(3)
_cell_length_b                   6.8086(2)
_cell_length_c                   9.3777(3)
_cell_measurement_reflns_used    1129
_cell_measurement_temperature    150(2)
_cell_measurement_theta_max      71.21
_cell_measurement_theta_min      6.23
_cell_volume                     564.74(3)
_computing_cell_refinement       'SAINT+ V6.45A [XP] (Bruker, 2003)'
_computing_data_collection       'SMART V5.604 [NT] (Bruker, 2000)'
_computing_data_reduction        'SAINT+ V6.45A [XP] (Bruker, 2003)'
_computing_molecular_graphics    'SHELXTL V5.10 UNIX (Bruker, 1997)'
_computing_publication_material  'SHELXTL V6.10 UNIX (Bruker, 2001)'
_computing_structure_refinement  'SHELXTL V6.10 UNIX (Bruker, 2001)'
_computing_structure_solution    'SHELXTL V6.10 UNIX (Bruker, 2001)'
_diffrn_ambient_temperature      150(2)
_diffrn_measured_fraction_theta_full 0.982
_diffrn_measured_fraction_theta_max 0.982
_diffrn_measurement_device_type  'Bruker AXS SMART 6000'
_diffrn_measurement_method       \w
_diffrn_radiation_collimation    '0.8 mm double-pinhole'
_diffrn_radiation_monochromator  'graphite - parallel geometry'
_diffrn_radiation_source         'normal focus sealed tube'
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54178
_diffrn_reflns_av_R_equivalents  0.0146
_diffrn_reflns_av_sigmaI/netI    0.0122
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_k_max       8
_diffrn_reflns_limit_k_min       -8
_diffrn_reflns_limit_l_max       11
_diffrn_reflns_limit_l_min       -11
_diffrn_reflns_number            4642
_diffrn_reflns_theta_full        71.70
_diffrn_reflns_theta_max         71.70
_diffrn_reflns_theta_min         6.23
_diffrn_standards_decay_%        N/A
_diffrn_standards_interval_count N/A
_diffrn_standards_interval_time  N/A
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    1.060
_exptl_absorpt_correction_T_max  0.8834
_exptl_absorpt_correction_T_min  0.8404
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'SADABS V2.10 XP (Bruker, 2003)'
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.601
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       'truncated octahedron'
_exptl_crystal_F_000             280
_exptl_crystal_size_max          0.17
_exptl_crystal_size_mid          0.14
_exptl_crystal_size_min          0.12
_refine_diff_density_max         0.279
_refine_diff_density_min         -0.248
_refine_diff_density_rms         0.060
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.173
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     181
_refine_ls_number_reflns         1089
_refine_ls_number_restraints     377
_refine_ls_restrained_S_all      1.013
_refine_ls_R_factor_all          0.0485
_refine_ls_R_factor_gt           0.0455
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0925P)^2^+0.1230P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1449
_refine_ls_wR_factor_ref         0.1478
_reflns_number_gt                975
_reflns_number_total             1089
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            cg800517h-file003.cif
_cod_data_source_block           1
_cod_depositor_comments
;
The following automatic conversions were performed:

'_exptl_absorpt_correction_type' value 'Multi-scan' changed to
'multi-scan' 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_values 1715 2011-07-08 13:25:40Z adriana 
;
_cod_original_sg_symbol_H-M      'P 21/n'
_cod_database_code               4503799
_computing_data_merging          'SHELXTL V6.10 UNIX (Bruker, 2001)'