2,4,6-Trimethyl-<i>N</i>-nitroaniline
Kyzioł, Janusz; Daszkiewicz, Zdzisław; Zaleski, Jacek; Acta Crystallographica Section C 63 (2007) o126–o128; doi:10.1107/S0108270106055776

data_2015808
_publ_section_title
;
 2,4,6-Trimethyl-<i>N</i>-nitroaniline
;
_journal_coeditor_code           HJ3024
_journal_issue                   2
_journal_name_full               'Acta Crystallographica Section C'
_journal_page_first              o126
_journal_page_last               o128
_journal_paper_doi               10.1107/S0108270106055776
_journal_volume                  63
_journal_year                    2007
_chemical_formula_iupac          'C9 H12 N2 O2'
_chemical_formula_moiety         'C9 H12 N2 O2'
_chemical_formula_sum            'C9 H12 N2 O2'
_chemical_formula_weight         180.21
_chemical_name_common
;
mesitylnitramine
;
_chemical_name_systematic
;
2,4,6-trimethyl-N-nitroaniline
;
_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'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                90.00
_cell_angle_beta                 90.00
_cell_angle_gamma                90.00
_cell_formula_units_Z            8
_cell_length_a                   7.6217(6)
_cell_length_b                   15.8538(13)
_cell_length_c                   16.3696(12)
_cell_measurement_reflns_used    2650
_cell_measurement_temperature    295(2)
_cell_measurement_theta_max      29.56
_cell_measurement_theta_min      3.22
_cell_volume                     1978.0(3)
_computing_cell_refinement
;
CrysAlis RED (Oxford Diffraction, 2002 ??2006)
;
_computing_data_collection
;
CrysAlis CCD (Oxford Diffraction, 2002 ??2006)
;
_computing_data_reduction        'CrysAlis RED'
_computing_molecular_graphics    'SHELXTL (Sheldrick, 1990)'
_computing_publication_material  SHELXL97
_computing_structure_refinement  'SHELXL97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS97 (Sheldrick, 1997)'
_diffrn_ambient_temperature      295(2)
_diffrn_detector_area_resol_mean 8.2765
_diffrn_measured_fraction_theta_full 0.994
_diffrn_measured_fraction_theta_max 0.953
_diffrn_measurement_device_type  'Oxford Diffraction Xcalibur'
_diffrn_measurement_method       \w
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_diffrn_radiation_type           MoK\a
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_diffrn_reflns_limit_h_max       7
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_diffrn_reflns_limit_k_min       -21
_diffrn_reflns_limit_l_max       22
_diffrn_reflns_limit_l_min       -22
_diffrn_reflns_number            14835
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_diffrn_reflns_theta_max         29.56
_diffrn_reflns_theta_min         3.22
_diffrn_standards_decay_%        0
_diffrn_standards_interval_count 0
_diffrn_standards_interval_time  0
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    0.087
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.210
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       plate
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_refine_ls_restrained_S_all      0.981
_refine_ls_R_factor_all          0.1296
_refine_ls_R_factor_gt           0.0462
_refine_ls_shift/su_max          0.018
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     'calc w=1/[\s^2^(Fo^2^)+(0.0662P)^2^]'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1107
_refine_ls_wR_factor_ref         0.1417
_reflns_number_gt                1329
_reflns_number_total             2650
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            hj3024.cif
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_cod_depositor_comments
;
The following automatic conversions were performed:
'_geom_bond_publ_flag' value 'Y' changed to 'y' according to
'/home/saulius/struct/CIF-dictionaries/cif_core.dic' dictionary named
'cif_core.dic' version 2.4.1 from 2010-06-29 (6 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 'Y' changed to 'y' according to
/home/saulius/struct/CIF-dictionaries/cif_core.dic dictionary named
'cif_core.dic' version 2.4.1 from 2010-06-29 (6 times).

Automatic conversion script
Id: cif_fix_values 1715 2011-07-08 13:25:40Z adriana 
;
_cod_database_code               2015808
_cod_database_fobs_code          2015808