1<i>H</i>-Pyrrole-2-carbothioamide
Smith, Matt C.; Davies, Sian C.; Hughes, David L.; Evans, David J.; Acta Crystallographica Section C 57 (2001) 987–988; doi:10.1107/S0108270101008423

data_2012118
_publ_section_title
;
 1<i>H</i>-Pyrrole-2-carbothioamide
;
_journal_issue                   8
_journal_name_full               'Acta Crystallographica Section C'
_journal_page_first              987
_journal_page_last               988
_journal_paper_doi               10.1107/S0108270101008423
_journal_volume                  57
_journal_year                    2001
_chemical_formula_moiety         'C5 H6 N2 S'
_chemical_formula_sum            'C5 H6 N2 S'
_chemical_formula_weight         126.18
_chemical_name_common            pyrrole-2-thiocarboxamide
_chemical_name_systematic        1H-pyrrole-2-carbothioamide
_space_group_IT_number           15
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-I 2ya'
_symmetry_space_group_name_H-M   'I 1 2/a 1'
_audit_creation_method           SHELXL
_cell_angle_alpha                90
_cell_angle_beta                 112.682(8)
_cell_angle_gamma                90
_cell_formula_units_Z            8
_cell_length_a                   9.7411(9)
_cell_length_b                   7.5931(7)
_cell_length_c                   17.444(2)
_cell_measurement_reflns_used    24
_cell_measurement_temperature    293.0(10)
_cell_measurement_theta_max      11
_cell_measurement_theta_min      10
_cell_volume                     1190.5(2)
_computing_cell_refinement       'CAD-4 EXPRESS'
_computing_data_collection       'CAD-4 EXPRESS (Enraf-Nonius, 1992)'
_computing_data_reduction        'CAD-4 processing program (Hursthouse, 1976)'
_computing_molecular_graphics    'ORTEPII (Johnson, 1971)'
_computing_publication_material  SHELXL93
_computing_structure_refinement  'SHELXL93 (Sheldrick, 1993)'
_computing_structure_solution    'SHELXS86 (Sheldrick, 1990)'
_diffrn_ambient_temperature      293.0(10)
_diffrn_measured_fraction_theta_full 1.0
_diffrn_measured_fraction_theta_max 1.0
_diffrn_measurement_device       'Enraf-Nonius CAD-4'
_diffrn_measurement_method       'scintillation counter; \w/\q scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           Mo-K\a
_diffrn_radiation_wavelength     .71069
_diffrn_reflns_av_R_equivalents  .036
_diffrn_reflns_av_sigmaI/netI    .046
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       -1
_diffrn_reflns_limit_k_max       10
_diffrn_reflns_limit_k_min       -1
_diffrn_reflns_limit_l_max       24
_diffrn_reflns_limit_l_min       -24
_diffrn_reflns_number            2049
_diffrn_reflns_theta_full        30.0
_diffrn_reflns_theta_max         30.0
_diffrn_reflns_theta_min         1.5
_diffrn_standards_decay_%        0
_diffrn_standards_interval_time  167
_diffrn_standards_number         3
_exptl_absorpt_coefficient_mu    .425
_exptl_absorpt_correction_T_max  .078
_exptl_absorpt_correction_T_min  .044
_exptl_absorpt_correction_type   \y-scan
_exptl_absorpt_process_details   '(EMPABS; Sheldrick et al., 1977)'
_exptl_crystal_colour            'pale brown'
_exptl_crystal_density_diffrn    1.408
_exptl_crystal_description       block
_exptl_crystal_F_000             528
_exptl_crystal_size_max          .48
_exptl_crystal_size_mid          .10
_exptl_crystal_size_min          .05
_refine_diff_density_max         .24
_refine_diff_density_min         -.24
_refine_ls_extinction_coef       .0097(18)
_refine_ls_extinction_method     'SHELXL93 (Sheldrick, 1993)'
_refine_ls_goodness_of_fit_obs   1.086
_refine_ls_goodness_of_fit_ref   1.050
_refine_ls_hydrogen_treatment    refall
_refine_ls_matrix_type           full
_refine_ls_number_parameters     98
_refine_ls_number_reflns         1734
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.050
_refine_ls_restrained_S_obs      1.086
_refine_ls_R_factor_all          .047
_refine_ls_R_factor_gt           .035
_refine_ls_shift/su_max          -.001
_refine_ls_shift/su_mean         .000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w = 1/[\s^2^(Fo^2^)+(0.0479P)^2^+0.2968P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_obs         .092
_refine_ls_wR_factor_ref         .102
_reflns_number_gt                1323
_reflns_number_total             1734
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            bm1450.cif
_cod_data_source_block           I
_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 1527 2010-12-29 10:47:43Z saulius 

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_values 1715 2011-07-08 13:25:40Z adriana 
;
_cod_original_sg_symbol_H-M      'I 2/a'
_cod_database_code               2012118
_cod_database_fobs_code          2012118