Intra- and intermolecular interactions in small bioactive molecules: cooperative features from experimental and theoretical charge-density analysis
Munshi, Parthapratim; Guru Row, T. N.; Acta Crystallographica Section B 62 (2006) 612–626; doi:10.1107/S0108768106017393

data_2100546
_publ_section_title
;
 Intra- and intermolecular interactions in small bioactive molecules:
 cooperative features from experimental and theoretical charge-density
 analysis
;
_journal_coeditor_code           LC5044
_journal_issue                   4
_journal_name_full               'Acta Crystallographica Section B'
_journal_page_first              612
_journal_page_last               626
_journal_paper_doi               10.1107/S0108768106017393
_journal_volume                  62
_journal_year                    2006
_chemical_formula_moiety         'C4 H4 N2 O S'
_chemical_formula_sum            'C4 H4 N2 O S'
_chemical_formula_weight         128.16
_chemical_name_common            2-thiouracil
_chemical_name_systematic
;
2-thioxo-2,3-dihydropyrimidin-4(1H)-one
;
_space_group_IT_number           2
_symmetry_cell_setting           triclinic
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_cell_angle_alpha                105.736(5)
_cell_angle_beta                 94.912(5)
_cell_angle_gamma                91.927(4)
_cell_formula_units_Z            2
_cell_length_a                   4.2427(4)
_cell_length_b                   5.9648(5)
_cell_length_c                   10.5801(10)
_cell_measurement_reflns_used    4983
_cell_measurement_temperature    90.0(2)
_cell_measurement_theta_max      51.63
_cell_measurement_theta_min      3.55
_cell_volume                     256.32(4)
_computing_cell_refinement       SMART
_computing_data_collection       'SMART (Bruker, 2004)'
_computing_data_reduction        'SAINT (Bruker, 2004)'
_computing_molecular_graphics    'Koritsanszky et al, (2003)'
_computing_publication_material  'Koritsanszky et al, (2003)'
_computing_structure_refinement  'Koritsanszky et al, (2003)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1997)'
_diffrn_ambient_temperature      90.0(2)
_diffrn_measured_fraction_theta_full 0.988
_diffrn_measured_fraction_theta_max 0.864
_diffrn_measurement_device_type  'Bruker SMART APEX CCD area detector'
_diffrn_measurement_method       '\f & \w scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0309
_diffrn_reflns_av_sigmaI/netI    0.0130
_diffrn_reflns_limit_h_max       9
_diffrn_reflns_limit_h_min       0
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_l_max       22
_diffrn_reflns_limit_l_min       -23
_diffrn_reflns_number            4983
_diffrn_reflns_theta_full        25.00
_diffrn_reflns_theta_max         51.63
_diffrn_reflns_theta_min         3.55
_diffrn_standards_decay_%        0
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    0.509
_exptl_absorpt_correction_T_max  0.9429
_exptl_absorpt_correction_T_min  0.8313
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(SADABS; Sheldrick, 1996)'
_exptl_crystal_colour            ' colorless '
_exptl_crystal_density_diffrn    1.661
_exptl_crystal_density_method    'Not Measured'
_exptl_crystal_description       ' block '
_exptl_crystal_F_000             132
_exptl_crystal_size_max          0.39
_exptl_crystal_size_mid          0.19
_exptl_crystal_size_min          0.12
_refine_diff_density_max         0.320
_refine_diff_density_min         -0.197
_refine_ls_extinction_method     none
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_refine_ls_hydrogen_treatment    noref
_refine_ls_matrix_type           full
_refine_ls_number_parameters     229
_refine_ls_number_reflns         4697
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0149
_refine_ls_R_factor_gt           0.0138
_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 w2 = 1/[s^2^(Fo^2^)]
;
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_ref         0.0165
_reflns_number_gt                4697
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_reflns_threshold_expression     >3sigma(I)
_cod_data_source_file            lc5044.cif
_cod_data_source_block           2-thiouracil
_cod_depositor_comments
;
 Marking atom 'DUM0' as a dummy atom.

 Antanas Vaitkus,
 2017-02-19

 Adding the _atom_site_type_symbol data item.

 Antanas Vaitkus,
 2017-02-19

The following automatic conversions were performed:
'_symmetry_cell_setting' value 'Triclinic' changed to 'triclinic'
according to '/home/saulius/struct/CIF-dictionaries/cif_core.dic'
dictionary named 'cif_core.dic' version 2.4.1 from
2010-06-29.

'_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_enum 1527 2010-12-29 10:47:43Z saulius 

The following automatic conversions were performed:

'_symmetry_cell_setting' value 'Triclinic' changed to 'triclinic'
according to /home/saulius/struct/CIF-dictionaries/cif_core.dic
dictionary named 'cif_core.dic' version 2.4.1 from
2010-06-29.

'_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_database_code               2100546