1-Acetyl-2-thiohydantoin
Casas, José S.; Castiñeiras, Alfonso; Couce, Delfina; Playá, Nuria; Sordo, José; Varela, José M.; Acta Crystallographica Section C 54 (1998) 427–428; doi:10.1107/S0108270197014960

data_2007045
_publ_section_title
;
 1-Acetyl-2-thiohydantoin
;
_journal_issue                   3
_journal_name_full               'Acta Crystallographica Section C'
_journal_page_first              427
_journal_page_last               428
_journal_paper_doi               10.1107/S0108270197014960
_journal_volume                  54
_journal_year                    1998
_chemical_formula_moiety         'C5 H6 N2 O2 S'
_chemical_formula_sum            'C5 H6 N2 O2 S'
_chemical_formula_weight         158.18
_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'
_audit_creation_method           SHELXL
_cell_angle_alpha                90.00
_cell_angle_beta                 93.434(11)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   8.2968(11)
_cell_length_b                   7.7364(11)
_cell_length_c                   10.6066(15)
_cell_measurement_reflns_used    25
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      18.41
_cell_measurement_theta_min      9.07
_cell_volume                     679.59(16)
_computing_cell_refinement       'CAD-4 EXPRESS Software'
_computing_data_collection       'CAD-4 EXPRESS Software (Enraf-Nonius, 1995)'
_computing_data_reduction        'HELENA (Spek, 1996)'
_computing_molecular_graphics    'ZORTEP (Zsolnai, 1996)'
_computing_publication_material  SHELXL93
_computing_structure_refinement  'SHELXL93 (Sheldrick, 1993)'
_computing_structure_solution    'SHELXS86 (Sheldrick, 1990)'
_diffrn_ambient_temperature      293(2)
_diffrn_measurement_device       'Enraf-Nonius MACH3'
_diffrn_measurement_method       \w
_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  0.031
_diffrn_reflns_av_sigmaI/netI    0.0375
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_k_max       0
_diffrn_reflns_limit_k_min       -9
_diffrn_reflns_limit_l_max       13
_diffrn_reflns_limit_l_min       0
_diffrn_reflns_number            1458
_diffrn_reflns_theta_max         26.29
_diffrn_reflns_theta_min         3.03
_diffrn_standards_decay_%        0
_diffrn_standards_interval_time  120
_diffrn_standards_number         3
_exptl_absorpt_coefficient_mu    0.411
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.546
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prism
_exptl_crystal_F_000             328
_exptl_crystal_size_max          0.15
_exptl_crystal_size_mid          0.15
_exptl_crystal_size_min          0.15
_refine_diff_density_max         0.214
_refine_diff_density_min         -0.230
_refine_ls_extinction_coef       0.035(5)
_refine_ls_extinction_method     SHELXL93
_refine_ls_goodness_of_fit_all   1.038
_refine_ls_goodness_of_fit_obs   1.084
_refine_ls_hydrogen_treatment    'H atoms refined isotropically'
_refine_ls_matrix_type           full
_refine_ls_number_parameters     116
_refine_ls_number_reflns         1384
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.038
_refine_ls_restrained_S_obs      1.084
_refine_ls_R_factor_all          0.069
_refine_ls_R_factor_obs          .040
_refine_ls_shift/esd_max         <0.001
_refine_ls_shift/esd_mean        0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w = 1/[\s^2^(Fo^2^)+(0.0632P)^2^+0.2702P] where P = (Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_all         0.115
_refine_ls_wR_factor_obs         .102
_reflns_number_observed          1026
_reflns_number_total             1384
_reflns_observed_criterion       >2\s(I)
_cod_data_source_file            ab1500.cif
_cod_data_source_block           96vr05
_cod_depositor_comments
;
The following automatic conversions were performed:

'_refine_ls_weighting_scheme' value 'calc w =
1/[\s^2^(Fo^2^)+(0.0632P)^2^+0.2702P] where P = (Fo^2^+2Fc^2^)/3' was
changed to 'calc'. New tag '_refine_ls_weighting_details' was
created. The value of the new tag was set to 'w =
1/[\s^2^(Fo^2^)+(0.0632P)^2^+0.2702P] where P = (Fo^2^+2Fc^2^)/3'.

Automatic conversion script
Id: cif_fix_values 3143 2015-03-26 13:38:13Z robertas 
;
_cod_original_cell_volume        679.6(2)
_cod_original_sg_symbol_H-M      'P 21/n'
_cod_database_code               2007045