<i>N</i>,<i>N</i>-Diethyl-4-(methylsulfonyl)-2-nitroaniline
MacNicol, D. D.; Mallinson, P. R.; Acta Crystallographica Section C 51 (1995) 926–927; doi:10.1107/S0108270194012916

data_2003452
_publ_contact_author
; Dr. P.R. Mallinson
  Chemistry Department
  University of Glasgow
  Glasgow G12 8QQ
  U.K.
;
_publ_section_title
;
 <i>N</i>,<i>N</i>-Diethyl-4-(methylsulfonyl)-2-nitroaniline
;
_journal_issue                   5
_journal_name_full               'Acta Crystallographica Section C'
_journal_page_first              926
_journal_page_last               927
_journal_paper_doi               10.1107/S0108270194012916
_journal_volume                  51
_journal_year                    1995
_chemical_formula_sum            'C11 H16 N2 O4 S'
_chemical_formula_weight         272.32
_space_group_IT_number           14
_space_group_name_Hall           '-P 2yn'
_space_group_name_H-M_alt        'P 1 21/n 1'
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2yn'
_symmetry_space_group_name_H-M   'P 1 21/n 1'
_atom_type_scat_source
;International Tables for X-ray Crystallography (1974, Vol. IV, Tables
2.2B and 2.3.1)
;
_cell_angle_alpha                90.
_cell_angle_beta                 90.54(2)
_cell_angle_gamma                90.
_cell_formula_units_Z            4
_cell_length_a                   5.035(1)
_cell_length_b                   11.684(1)
_cell_length_c                   21.792(3)
_cell_measurement_reflns_used    25
_cell_measurement_temperature    293
_cell_measurement_theta_max      15
_cell_measurement_theta_min      11
_cell_volume                     1281.9(3)
_computing_cell_refinement       'CAD-4 Software'
_computing_data_collection       'CAD-4 Software (Enraf-Nonius, 1989)'
_computing_data_reduction        'GX (Mallinson & Muir, 1985)'
_computing_molecular_graphics
'ORTEPII (Johnson, 1971; Mallinson & Muir, 1985)'
_computing_publication_material  GX
_computing_structure_refinement  GX
_computing_structure_solution    'MITHRIL (Gilmore, 1984)'
_diffrn_measurement_device       'Enraf-Nonius CAD4 diffractometer'
_diffrn_measurement_method       \w-2\q
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71069
_diffrn_reflns_av_R_equivalents  0.023
_diffrn_reflns_limit_h_max       6
_diffrn_reflns_limit_h_min       0
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_k_min       0
_diffrn_reflns_limit_l_max       27
_diffrn_reflns_limit_l_min       -27
_diffrn_reflns_number            2865
_diffrn_reflns_theta_max         27
_diffrn_standards_decay_%        0
_diffrn_standards_interval_time  120
_diffrn_standards_number         2
_exptl_absorpt_coefficient_mu    0.249
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.41
_exptl_crystal_description       needle
_exptl_crystal_size_max          0.8
_exptl_crystal_size_mid          0.1
_exptl_crystal_size_min          0.1
_refine_diff_density_max         0.6
_refine_diff_density_min         -0.4
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_obs   2.3
_refine_ls_hydrogen_treatment    'refall except H11B which was not refined'
_refine_ls_number_parameters     223
_refine_ls_number_reflns         1386
_refine_ls_R_factor_obs          0.044
_refine_ls_shift/esd_max         0.23
_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         0.053
_reflns_number_observed          1386
_reflns_number_total             2797
_reflns_observed_criterion       >2sigma(I)
_cod_data_source_file            ha1134.cif
_cod_data_source_block           default
_cod_depositor_comments
;
The following automatic conversions were performed:

'_refine_ls_weighting_scheme' value '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_cell_volume        1282.0(10)
_cod_original_sg_symbol_H-M      'P 21/n'
_cod_database_code               2003452