<i>N</i>-Ethyldithiophthalimide, the first structure of a dithiophthalimide derivative
Meden, Anton; Huskić, Miroslav; Bele, Marjan; Acta Crystallographica Section E 57 (2001) o303–o304; doi:10.1107/S1600536801003828

data_2200247
_publ_section_title
;
 <i>N</i>-Ethyldithiophthalimide, the first structure of a
 dithiophthalimide derivative
;
_journal_issue                   4
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              o303
_journal_page_last               o304
_journal_paper_doi               10.1107/S1600536801003828
_journal_volume                  57
_journal_year                    2001
_chemical_formula_moiety         'C10 H9 N1 S2'
_chemical_formula_sum            'C10 H9 N S2'
_chemical_formula_weight         207.32
_chemical_name_systematic
;
N-ethyldithiophthalimide
;
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2yab'
_symmetry_space_group_name_H-M   'P 1 21/a 1'
_cell_angle_alpha                90
_cell_angle_beta                 101.321(5)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   7.6119(5)
_cell_length_b                   8.8460(4)
_cell_length_c                   15.6110(10)
_cell_measurement_reflns_used    100
_cell_measurement_temperature    293
_cell_measurement_theta_max      16.9
_cell_measurement_theta_min      10.0
_cell_volume                     1030.71(11)
_computing_cell_refinement       'Xtal3.6 LATCON (Hall et al., 1999)'
_computing_data_collection       'CAD04 Software (Enraf-Nonius, 1989)'
_computing_data_reduction
'Xtal DIFDAT SORTRF ADDREF, (Hall et al., 1999)'
_computing_molecular_graphics    'Xtal3.6 ORTEP'
_computing_publication_material  'Xtal3.6 BONDLA CIFIO'
_computing_structure_refinement  'Xtal3.6 CRYLSQ'
_computing_structure_solution    'SIR97 (Altomare et al., 1999)'
_diffrn_ambient_temperature      293
_diffrn_measured_fraction_theta_full 100
_diffrn_measured_fraction_theta_max 100
_diffrn_measurement_device_type  CAD-4
_diffrn_measurement_method       \w-2\q
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     .71073
_diffrn_reflns_av_R_equivalents  .043
_diffrn_reflns_av_sigmaI/netI    .026
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_k_max       11
_diffrn_reflns_limit_k_min       -11
_diffrn_reflns_limit_l_max       20
_diffrn_reflns_limit_l_min       -20
_diffrn_reflns_number            9710
_diffrn_reflns_reduction_process 'perpendicular monochr Lp'
_diffrn_reflns_theta_full        27.9
_diffrn_reflns_theta_max         27.9
_diffrn_reflns_theta_min         1.33
_diffrn_standards_decay_%        6.3
_diffrn_standards_interval_time  333.3
_diffrn_standards_number         3
_exptl_absorpt_coefficient_mu    .47
_exptl_absorpt_correction_T_max  .934
_exptl_absorpt_correction_T_min  .754
_exptl_absorpt_correction_type   analytical
_exptl_absorpt_process_details   '(Alcock, 1974)'
_exptl_crystal_colour            brown
_exptl_crystal_density_diffrn    1.336
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       plate
_exptl_crystal_F_000             432
_exptl_crystal_size_max          .71
_exptl_crystal_size_mid          .53
_exptl_crystal_size_min          .12
_refine_diff_density_max         .38
_refine_diff_density_min         -.30
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_all   .595
_refine_ls_goodness_of_fit_ref   .90
_refine_ls_hydrogen_treatment    refall
_refine_ls_matrix_type           full
_refine_ls_number_constraints    0
_refine_ls_number_parameters     154
_refine_ls_number_reflns         1810
_refine_ls_number_restraints     28
_refine_ls_R_factor_all          .062
_refine_ls_R_factor_gt           .045
_refine_ls_shift/su_max          .042
_refine_ls_shift/su_mean         .002
_refine_ls_structure_factor_coef F
_refine_ls_weighting_details     'REGINA (Wang & Robertson, 1985), see below'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_all         .055
_refine_ls_wR_factor_ref         .048
_reflns_number_gt                1816
_reflns_number_total             2470
_reflns_threshold_expression     F>2.5\s(F)
_cod_data_source_file            ya6008.cif
_cod_data_source_block           I
_cod_depositor_comments
;
The following automatic conversions were performed:
'_geom_bond_publ_flag' value 'YES' changed to 'yes' according to
'/home/saulius/struct/CIF-dictionaries/cif_core.dic' dictionary named
'cif_core.dic' version 2.4.1 from 2010-06-29 (14 times).

Automatic conversion script
Id: cif_fix_enum 1527 2010-12-29 10:47:43Z saulius 

The following automatic conversions were performed:

'_geom_bond_publ_flag' value 'YES' changed to 'yes' according to
/home/saulius/struct/CIF-dictionaries/cif_core.dic dictionary named
'cif_core.dic' version 2.4.1 from 2010-06-29 (14 times).

Automatic conversion script
Id: cif_fix_values 1715 2011-07-08 13:25:40Z adriana 
;
_cod_original_sg_symbol_Hall     -p_2yab
_cod_original_sg_symbol_H-M      'P 21/a'
_cod_original_formula_sum        'C10 H9 N1 S2'
_cod_database_code               2200247
_cod_database_fobs_code          2200247