<i>N</i>,<i>N</i>-Dimethyl-2,4-dinitroaniline
Low, J. N.; Doidge-Harrison, S. M. S. V.; Cobo, J.; Acta Crystallographica Section C 52 (1996) 964–966; doi:10.1107/S0108270195014612

data_2004671
_publ_section_title
;
 <i>N</i>,<i>N</i>-Dimethyl-2,4-dinitroaniline
;
_journal_issue                   4
_journal_name_full               'Acta Crystallographica Section C'
_journal_page_first              964
_journal_page_last               966
_journal_paper_doi               10.1107/S0108270195014612
_journal_volume                  52
_journal_year                    1996
_chemical_formula_moiety         'C8 H9 N3 O4 '
_chemical_formula_sum            'C8 H9 N3 O4'
_chemical_formula_weight         211.18
_chemical_name_systematic
;
N,N-Dimethyl-2,4-dinitroaniline
;
_space_group_IT_number           61
_symmetry_cell_setting           orthorhombic
_symmetry_space_group_name_Hall  '-P 2bc 2ac'
_symmetry_space_group_name_H-M   'P c a b'
_cell_angle_alpha                90.00
_cell_angle_beta                 90.00
_cell_angle_gamma                90.00
_cell_formula_units_Z            8
_cell_length_a                   7.1330(10)
_cell_length_b                   13.2060(10)
_cell_length_c                   20.355(5)
_cell_measurement_reflns_used    250
_cell_measurement_temperature    294.0(10)
_cell_measurement_theta_max      24.96
_cell_measurement_theta_min      .06
_cell_volume                     1917.4(6)
_computing_cell_refinement       'CAD-4 FAST/MADNES'
_computing_data_collection
;CAD-4 FAST/MADNES (Enraf-Nonius, 1992; Pflugrath &
Messerschmidt, 1989)
;
_computing_data_reduction
;CAD-4 FAST/MADNES; DATRD2 NRCVAX94 (Gabe, Le Page, Charland, Lee &
White, 1989)
;
_computing_molecular_graphics
'NRCVAX94; PLATON (Spek, 1994a); PLUTON (Spek, 1994b)'
_computing_publication_material  'NRCVAX94; SHELXL93; WordPerfect'
_computing_structure_refinement  'NRCVAX94; SHELXL93 (Sheldrick, 1993)'
_computing_structure_solution    'SOLVER NRCVAX'
_diffrn_ambient_temperature      294.0(10)
_diffrn_measurement_device
'Enraf-Nonius diffractometer with FAST area detector'
_diffrn_measurement_method
'MADNES scans (Pflugrath & Messerschmidt,  1989)'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'X-ray tube'
_diffrn_radiation_type           'Molybdenum K\a'
_diffrn_radiation_wavelength     0.7107
_diffrn_reflns_av_R_equivalents  0.071
_diffrn_reflns_av_sigmaI/netI    0.1037
_diffrn_reflns_limit_h_max       7
_diffrn_reflns_limit_h_min       -6
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_l_max       21
_diffrn_reflns_limit_l_min       -22
_diffrn_reflns_number            6340
_diffrn_reflns_theta_max         24.91
_diffrn_reflns_theta_min         2.00
_exptl_absorpt_coefficient_mu    0.120
_exptl_absorpt_correction_T_max  1.0000
_exptl_absorpt_correction_T_min  1.0000
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.463
_exptl_crystal_density_meas      ?
_exptl_crystal_description       block
_exptl_crystal_F_000             880
_exptl_crystal_size_max          0.28
_exptl_crystal_size_mid          0.24
_exptl_crystal_size_min          0.22
_refine_diff_density_max         0.193
_refine_diff_density_min         -0.195
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_all   0.799
_refine_ls_goodness_of_fit_obs   1.146
_refine_ls_hydrogen_treatment
' H atoms riding [SHELXL93 (Sheldrick, 1993) defaults,  C-H 0.93--0.98\%A]'
_refine_ls_matrix_type           full
_refine_ls_number_parameters     138
_refine_ls_number_reflns         1520
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      0.799
_refine_ls_restrained_S_obs      1.146
_refine_ls_R_factor_all          0.1113
_refine_ls_R_factor_obs          0.0464
_refine_ls_shift/esd_max         0.001
_refine_ls_shift/esd_mean        0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w = 1/[\s^2^(Fo^2^)+(0.0327P)^2^] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_all         0.1099
_refine_ls_wR_factor_obs         0.0986
_reflns_number_observed          673
_reflns_number_total             1520
_reflns_observed_criterion       >2\s(I)
_cod_data_source_file            ab1321.cif
_cod_data_source_block           sol1
_cod_depositor_comments
;
The following automatic conversions were performed:
'_symmetry_cell_setting' value 'Orthorhombic' changed to 'orthorhombic'
according to '/home/saulius/struct/CIF-dictionaries/cif_core.dic'
dictionary named 'cif_core.dic' version 2.4.1 from 2010-06-29.

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

The following automatic conversions were performed:

'_symmetry_cell_setting' value 'Orthorhombic' changed to
'orthorhombic' according to
/home/saulius/struct/CIF-dictionaries/cif_core.dic dictionary named
'cif_core.dic' version 2.4.1 from 2010-06-29.

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^)+(0.0327P)^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^)+(0.0327P)^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               2004671