5-Nitro-<i>N</i>-phenyl-2-thiofuramide
Pavlović, Gordana; Mance, Ana Dunja; Jakopčić, Krešimir; Acta Crystallographica Section C 56 (2000) 604–606; doi:10.1107/S0108270100002882

data_2010918
_publ_section_title
;
 5-Nitro-<i>N</i>-phenyl-2-thiofuramide
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_journal_issue                   5
_journal_name_full               'Acta Crystallographica Section C'
_journal_page_first              604
_journal_page_last               606
_journal_paper_doi               10.1107/S0108270100002882
_journal_volume                  56
_journal_year                    2000
_chemical_formula_sum            'C11 H8 N2 O3 S'
_chemical_formula_weight         248.25
_chemical_melting_point          414.5(5)
_chemical_name_common            5-nitro-2-thiofuranilide
_chemical_name_systematic
;
 N-phenyl-5-nitro-2-thiofuramide
;
_space_group_IT_number           2
_symmetry_cell_setting           triclinic
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_audit_creation_method           SHELXL-97
_cell_angle_alpha                86.06(2)
_cell_angle_beta                 88.610(10)
_cell_angle_gamma                76.73(2)
_cell_formula_units_Z            4
_cell_length_a                   7.4990(10)
_cell_length_b                   9.114(2)
_cell_length_c                   16.717(2)
_cell_measurement_reflns_used    28
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      14.90
_cell_measurement_theta_min      10.05
_cell_volume                     1109.4(3)
_computing_cell_refinement       STADI4
_computing_data_collection       'STADI4 (Stoe & Cie, 1995a)'
_computing_data_reduction        'X-RED (Stoe & Cie, 1995b)'
_computing_molecular_graphics    'PLATON98 (Spek, 1998)'
_computing_publication_material  SHELXL97
_computing_structure_refinement  'SHELXL97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS97 (Sheldrick, 1997)'
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full .985
_diffrn_measured_fraction_theta_max .985
_diffrn_measurement_device       'Philips PW1100 updated by Stoe'
_diffrn_measurement_method       '\w scan'
_diffrn_radiation_monochromator  'Planar graphite'
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     .71073
_diffrn_reflns_av_R_equivalents  .0000
_diffrn_reflns_av_sigmaI/netI    .0396
_diffrn_reflns_limit_h_max       9
_diffrn_reflns_limit_h_min       -9
_diffrn_reflns_limit_k_max       11
_diffrn_reflns_limit_k_min       -11
_diffrn_reflns_limit_l_max       21
_diffrn_reflns_limit_l_min       0
_diffrn_reflns_number            4817
_diffrn_reflns_theta_full        27.06
_diffrn_reflns_theta_max         27.06
_diffrn_reflns_theta_min         2.44
_diffrn_standards_decay_%        1.6
_diffrn_standards_interval_time  240
_diffrn_standards_number         3
_exptl_absorpt_coefficient_mu    .289
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            red
_exptl_crystal_density_diffrn    1.486
_exptl_crystal_density_meas      ?
_exptl_crystal_description       prism
_exptl_crystal_F_000             512
_exptl_crystal_size_max          .76
_exptl_crystal_size_mid          .53
_exptl_crystal_size_min          .24
_refine_diff_density_max         .227
_refine_diff_density_min         -.399
_refine_ls_extinction_coef       .024(2)
_refine_ls_extinction_method     'SHELXL97 (Sheldrick, 1997)'
_refine_ls_goodness_of_fit_ref   .958
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     324
_refine_ls_number_reflns         4817
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      .958
_refine_ls_R_factor_all          .0947
_refine_ls_R_factor_gt           .0452
_refine_ls_shift/esd_mean        .000
_refine_ls_shift/su_max          .001
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w = 1/[\s^2^(Fo^2^)+(0.0666P)^2^+ 0.2951P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_ref         .1304
_reflns_number_gt                2867
_reflns_number_total             4817
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            jz1378.cif
_cod_data_source_block           I
_cod_depositor_comments
;
The following automatic conversions were performed:

'_chemical_melting_point' value '414-415' was changed to '414.5(5)' -
the average value was taken and precision was estimated.

Automatic conversion script
Id: cif_fix_values 1646 2011-03-28 12:23:43Z adriana 

The following automatic conversions were performed:

'_chemical_melting_point' value '414-415' was changed to '414.5(5)' -
the average value was taken and precision was estimated.

Automatic conversion script
Id: cif_fix_values 1715 2011-07-08 13:25:40Z adriana 

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 'calc w =
1/[\s^2^(Fo^2^)+(0.0666P)^2^+ 0.2951P] 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^)+(0.0666P)^2^+ 0.2951P] where P=(Fo^2^+2Fc^2^)/3'.

Automatic conversion script
Id: cif_fix_values 3143 2015-03-26 13:38:13Z robertas 
;
_cod_database_code               2010918
_cod_database_fobs_code          2010918