Experimental evidence for the amino-group non-planarity in nitroanilines: neutron diffraction study of 2-methyl-5-nitroaniline at 100 K
Ellena, Javier; Goeta, Andrés E.; Howard, Judith A. K.; Wilson, Chick C.; Autino, Juan C.; Punte, Graciela; Acta Crystallographica, Section B: Structural Science 55 (1999) 209–215; doi:10.1107/S0108768198010349

data_2002990
_publ_section_title
;
 Experimental evidence for the amino-group non-planarity in nitroanilines:
 neutron diffraction study of 2-methyl-5-nitroaniline at 100 K
;
_journal_coden_ASTM              ASBSDK
_journal_issue                   2
_journal_name_full
;
 Acta Crystallographica, Section B: Structural Science
;
_journal_page_first              209
_journal_page_last               215
_journal_paper_doi               10.1107/S0108768198010349
_journal_volume                  55
_journal_year                    1999
_chemical_formula_sum            'C7 H8 N2 O2'
_chemical_formula_weight         152.00
_chemical_name_systematic        2-methyl-5-nitroaniline
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2yn'
_symmetry_space_group_name_H-M   'P 1 21/n 1'
_audit_creation_method           SHELXL
_cell_angle_alpha                90.00
_cell_angle_beta                 92.36(3)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   9.369(2)
_cell_length_b                   5.5630(10)
_cell_length_c                   13.626(3)
_cell_measurement_reflns_used    120
_cell_measurement_temperature    100(2)
_cell_volume                     709.6(3)
_computing_structure_refinement  'SHELXL-93 (Sheldrick, 1993)'
_diffrn_ambient_temperature      100(2)
_diffrn_measurement_device       SXD
_diffrn_measurement_method       'Time of flight LAUE diffraction'
_diffrn_radiation_monochromator  none
_diffrn_radiation_probe          neutron
_diffrn_radiation_source         'ISIS spallation source'
_diffrn_radiation_type           neutron
_diffrn_radiation_wavelength     0.5-5.0
_diffrn_reflns_av_R_equivalents  0.0600
_diffrn_reflns_av_sigmaI/netI    0.0453
_diffrn_reflns_limit_h_max       24
_diffrn_reflns_limit_h_min       0
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_k_min       0
_diffrn_reflns_limit_l_max       27
_diffrn_reflns_limit_l_min       -30
_diffrn_reflns_number            17278
_diffrn_reflns_theta_max         21.50
_diffrn_reflns_theta_min         1.05
_exptl_absorpt_coefficient_mu    0.093
_exptl_absorpt_correction_T_max  0.85
_exptl_absorpt_correction_T_min  0.47
_exptl_absorpt_correction_type   empirical
_exptl_absorpt_process_details
;The linear absorption coefficient is wavelength dependent and it is
 calculated a
mu = 0.93 + 0.89 * lambda [cm^-1]
;
_exptl_crystal_colour            orange
_exptl_crystal_density_diffrn    1.423
_exptl_crystal_density_method    none
_exptl_crystal_description       'irregular prism'
_exptl_crystal_F_000             187.744
_exptl_crystal_size_max          5
_exptl_crystal_size_mid          3
_exptl_crystal_size_min          2
_refine_diff_density_max         5.077
_refine_diff_density_min         -2.005
_refine_ls_extinction_coef       0.325
_refine_ls_extinction_method     'Becker-Coppens Lorentzian model'
_refine_ls_goodness_of_fit_all   1.137
_refine_ls_goodness_of_fit_obs   1.137
_refine_ls_hydrogen_treatment    refall
_refine_ls_matrix_type           full
_refine_ls_number_parameters     172
_refine_ls_number_reflns         3386
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.137
_refine_ls_restrained_S_obs      1.137
_refine_ls_R_factor_all          0.0669
_refine_ls_R_factor_obs          0.0669
_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^)+(0.1119P)^2^+1.3458P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_all         0.1544
_refine_ls_wR_factor_obs         0.1544
_reflns_number_observed          3386
_reflns_number_total             3386
_reflns_observed_criterion       >2sigma(I)
_cod_data_source_file            ha0171.cif
_cod_data_source_block           2M5NA
_cod_depositor_comments
;
The following automatic conversions were performed:

'_refine_ls_weighting_scheme' value 'calc
w=1/[\s^2^(Fo^2^)+(0.1119P)^2^+1.3458P] 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^)+(0.1119P)^2^+1.3458P] where P=(Fo^2^+2Fc^2^)/3'.

Automatic conversion script
Id: cif_fix_values 3143 2015-03-26 13:38:13Z robertas 
;
_cod_original_cell_volume        709.6(2)
_cod_original_sg_symbol_H-M      'P 21/n'
_cod_database_code               2002990