2-Acétamido-2',4'-dinitrodiphénylsulfure
Hdii, Fatiha; Reboul, Jean-Pierre; Barbe, Jacques; Siri, Didier; Pepe, Gerard; Acta Crystallographica Section C 54 (1998) 391–392; doi:10.1107/S0108270197013462

data_2007074
_publ_contact_author
;
Jean Pierre Reboul
GERCTOP-ESA, URA CNRS 6009,
Faculte de Pharmacie,
27, Boulevard Jean-Moulin,
13385, Marseille CEDEX 5, France
;
_publ_section_title
;
 2-Ac\'etamido-2',4'-dinitrodiph\'enylsulfure
;
_journal_issue                   3
_journal_name_full               'Acta Crystallographica Section C'
_journal_page_first              391
_journal_page_last               392
_journal_paper_doi               10.1107/S0108270197013462
_journal_volume                  54
_journal_year                    1998
_chemical_formula_sum            'C14 H11 N3 O5 S'
_chemical_formula_weight         333.32
_space_group_IT_number           61
_symmetry_cell_setting           orthorhombic
_symmetry_space_group_name_Hall  '-P 2ac 2ab'
_symmetry_space_group_name_H-M   'P b c a'
_audit_creation_method           SHELXL
_cell_angle_alpha                90.00
_cell_angle_beta                 90.00(2)
_cell_angle_gamma                90.00
_cell_formula_units_Z            8
_cell_length_a                   8.5970(10)
_cell_length_b                   15.420(2)
_cell_length_c                   22.449(3)
_cell_measurement_reflns_used    25
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      35
_cell_measurement_theta_min      2
_cell_volume                     2976.0(7)
_computing_cell_refinement       'CAD-4 Software'
_computing_data_collection       'CAD-4 Software (Enraf-Nonius, 1989)'
_computing_molecular_graphics    'ORTEPII (Johnson, 1976)'
_computing_structure_refinement  'SHELXL93 (Sheldrick, 1993)'
_computing_structure_solution    'SHELXS86 (Sheldrick, 1990)'
_diffrn_ambient_temperature      293(2)
_diffrn_measurement_device       'Nonius CAD4 '
_diffrn_measurement_method       \q
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71069
_diffrn_reflns_av_R_equivalents  0.0000
_diffrn_reflns_av_sigmaI/netI    0.0651
_diffrn_reflns_limit_h_max       9
_diffrn_reflns_limit_h_min       0
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_k_min       0
_diffrn_reflns_limit_l_max       23
_diffrn_reflns_limit_l_min       0
_diffrn_reflns_number            3034
_diffrn_reflns_theta_max         34.60
_diffrn_reflns_theta_min         1.81
_diffrn_standards_decay_%        0
_diffrn_standards_interval_time  60
_diffrn_standards_number         3
_exptl_absorpt_coefficient_mu    0.248
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            jaune
_exptl_crystal_density_diffrn    1.488
_exptl_crystal_density_meas      1.49(2)
_exptl_crystal_density_method    flotation
_exptl_crystal_description       parall\'el\'epip\`ede
_exptl_crystal_F_000             1376
_exptl_crystal_size_max          0.4
_exptl_crystal_size_mid          0.4
_exptl_crystal_size_min          0.2
_refine_diff_density_max         0.332
_refine_diff_density_min         -0.281
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_all   0.968
_refine_ls_goodness_of_fit_obs   1.292
_refine_ls_hydrogen_treatment    refall
_refine_ls_matrix_type           full
_refine_ls_number_parameters     241
_refine_ls_number_reflns         3034
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      0.968
_refine_ls_restrained_S_obs      1.292
_refine_ls_R_factor_all          0.0476
_refine_ls_R_factor_obs          .0438
_refine_ls_shift/esd_max         0.023
_refine_ls_shift/esd_mean        0.001
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w = 1/[\s^2^(Fo^2^)+(0.0250P)^2^] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_all         0.0897
_refine_ls_wR_factor_obs         .0893
_reflns_number_observed          1788
_reflns_number_total             3034
_reflns_observed_criterion       >2sigma(I)
_cod_data_source_file            du1181.cif
_cod_data_source_block           DU1181
_cod_depositor_comments
;
The following automatic conversions were performed:

'_symmetry_cell_setting' tag value 'orthorombic' was replaced with
'orthorhombic' value.

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

The following automatic conversions were performed:

'_refine_ls_weighting_scheme' value 'calc w =
1/[\s^2^(Fo^2^)+(0.0250P)^2^] 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^)+(0.0250P)^2^]
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               2007074