3-Anilino-<i>N</i>-phenyl-1<i>H</i>-indole-2-carbothioamide
Jing, L.; He-Liang, F.; Jie, S.; Wei-Xing, C.; Acta Crystallographica Section C 53 (1997) 320–322; doi:10.1107/S0108270196012668

data_2005981
_publ_section_title
;
 3-Anilino-<i>N</i>-phenyl-1<i>H</i>-indole-2-carbothioamide
;
_journal_issue                   3
_journal_name_full               'Acta Crystallographica Section C'
_journal_page_first              320
_journal_page_last               322
_journal_paper_doi               10.1107/S0108270196012668
_journal_volume                  53
_journal_year                    1997
_chemical_formula_sum            'C21 H17 N3 S'
_chemical_formula_weight         343.45
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2ybc'
_symmetry_space_group_name_H-M   'P 1 21/c 1'
_atom_type_scat_source
;
IntTabIV and International Tables for Crystallography (1992, Vol. C, Tables
4.2.4.3 and 4.2.6.8)
;
_cell_angle_alpha                90.
_cell_angle_beta                 90.619(8)
_cell_angle_gamma                90.
_cell_formula_units_Z            4.00
_cell_length_a                   13.991(1)
_cell_length_b                   5.748(1)
_cell_length_c                   21.569(2)
_cell_measurement_reflns_used    22
_cell_measurement_temperature    293
_cell_measurement_theta_max      21.43
_cell_measurement_theta_min      18.43
_cell_volume                     1734.5(4)
_computing_cell_refinement       'MSC/AFC Diffractometer Control Software'
_computing_data_collection
;
MSC/AFC Diffractometer Control Software (Molecular Structure Corporation,
1992a)
;
_computing_data_reduction
'TEXSAN PROCESS (Molecular Structure Corporation, 1992b)'
_computing_molecular_graphics    'ORTEPII (Johnson, 1976)'
_computing_publication_material  TEXSAN
_computing_structure_refinement  TEXSAN
_computing_structure_solution
'SAPI91 (Fan, 1991) and PATTY in DIRDIF92 (Beurskens et al., 1992)'
_diffrn_measurement_device       'Rigaku AFC7R'
_diffrn_measurement_method       '\w/2\q scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71069
_diffrn_reflns_av_R_equivalents  0.040
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_h_min       0
_diffrn_reflns_limit_k_max       6
_diffrn_reflns_limit_k_min       0
_diffrn_reflns_limit_l_max       24
_diffrn_reflns_limit_l_min       -25
_diffrn_reflns_number            2737
_diffrn_reflns_theta_max         25
_diffrn_standards_decay_%        0.4
_diffrn_standards_interval_count 200
_diffrn_standards_number         3
_exptl_absorpt_coefficient_mu    0.194
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.315
_exptl_crystal_density_meas      ?
_exptl_crystal_description       plate
_exptl_crystal_size_max          0.30
_exptl_crystal_size_mid          0.20
_exptl_crystal_size_min          0.10
_refine_diff_density_max         0.12
_refine_diff_density_min         -0.17
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_obs   1.38
_refine_ls_hydrogen_treatment    'Isotropic H atoms freely refined'
_refine_ls_number_parameters     294
_refine_ls_number_reflns         1619
_refine_ls_R_factor_obs          0.034
_refine_ls_shift/esd_max         0.01
_refine_ls_structure_factor_coef F
_refine_ls_weighting_details     'w = 1/\s^2^(F)'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_obs         0.040
_reflns_number_observed          1619
_reflns_number_total             2593
_reflns_observed_criterion       I>2\s(I)
_cod_data_source_file            cf1106.cif
_cod_data_source_block           1
_cod_depositor_comments
;
The following automatic conversions were performed:

'_exptl_crystal_density_meas' value 'not measured' was changed to '?'
- the value is perceived as not measured.

Automatic conversion script
Id: cif_fix_values 3008 2015-01-20 13:52:24Z robertas 

The following automatic conversions were performed:

'_refine_ls_weighting_scheme' value 'w = 1/\s^2^(F)' 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^(F)'.

Automatic conversion script
Id: cif_fix_values 3143 2015-03-26 13:38:13Z robertas 
;
_cod_original_sg_symbol_H-M      'P 21/c'
_cod_database_code               2005981