4-Chloro-<i>N</i>-(<i>p</i>-fluorobenzyl)-2-nitroaniline
Candan, M. Murat; Kendi, Engin; Göker, Hakan; Acta Crystallographica Section C 55 (1999) 825–827; doi:10.1107/S0108270199001456

data_2008456
_publ_section_title
;
 4-Chloro-<i>N</i>-(<i>p</i>-fluorobenzyl)-2-nitroaniline
;
_journal_issue                   5
_journal_name_full               'Acta Crystallographica Section C'
_journal_page_first              825
_journal_page_last               827
_journal_paper_doi               10.1107/S0108270199001456
_journal_volume                  55
_journal_year                    1999
_chemical_formula_moiety         'C13 H10 Cl F N2 O2'
_chemical_formula_sum            'C13 H10 Cl F N2 O2'
_chemical_formula_weight         280.69
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2ybc'
_symmetry_space_group_name_H-M   'P 1 21/c 1'
_atom_type_scat_source           IntTabIV
_cell_angle_alpha                90.00
_cell_angle_beta                 83.110(10)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   9.0630(10)
_cell_length_b                   16.543(2)
_cell_length_c                   8.4600(10)
_cell_measurement_reflns_used    25
_cell_measurement_temperature    295
_cell_measurement_theta_max      18
_cell_measurement_theta_min      9
_cell_volume                     1259.2(3)
_computing_cell_refinement       'CAD-4 EXPRESS'
_computing_data_collection       'CAD-4 EXPRESS (Enraf-Nonius, 1990)'
_computing_data_reduction        'MolEN (Fair, 1990)'
_computing_molecular_graphics    'MolEN ORTEPII (Johnson, 1976)'
_computing_publication_material
'MolEN. Hydrogen bonds were calculated with PARST (Nardelli, 1995)'
_computing_structure_refinement  MolEN
_computing_structure_solution    MolEN
_diffrn_measurement_device       'Enraf-Nonius CAD-4'
_diffrn_measurement_method       \w/2\q
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71069
_diffrn_reflns_av_R_equivalents  0.019
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_h_min       0
_diffrn_reflns_limit_k_max       20
_diffrn_reflns_limit_k_min       0
_diffrn_reflns_limit_l_max       10
_diffrn_reflns_limit_l_min       -10
_diffrn_reflns_number            2724
_diffrn_reflns_theta_max         26.3
_diffrn_reflns_theta_min         2.1
_diffrn_standards_decay_%        -2.1
_diffrn_standards_interval_time  120
_diffrn_standards_number         3
_exptl_absorpt_coefficient_mu    0.311
_exptl_absorpt_correction_T_max  0.911
_exptl_absorpt_correction_T_min  0.855
_exptl_absorpt_correction_type   'empirical via \y scans (North et al., 1968)'
_exptl_crystal_colour            orange
_exptl_crystal_density_diffrn    1.481
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prismatic
_exptl_crystal_size_max          0.30
_exptl_crystal_size_mid          0.30
_exptl_crystal_size_min          0.30
_refine_diff_density_max         0.18
_refine_diff_density_min         -0.25
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_obs   0.97
_refine_ls_hydrogen_treatment    mixed
_refine_ls_number_parameters     176
_refine_ls_number_reflns         1941
_refine_ls_R_factor_obs          .039
_refine_ls_shift/esd_max         <0.001
_refine_ls_structure_factor_coef F
_refine_ls_weighting_scheme
;
w = 1/[\sF^2^ + (0.02F)^2^ + 0.5]
except w = 0 if F^2^ < cutoff \\times \sF^2^, cutoff = 1.0
;
_refine_ls_wR_factor_obs         .046
_reflns_number_observed          1941
_reflns_number_total             2396
_reflns_observed_criterion       I>\s(I)
_cod_data_source_file            fr1168.cif
_cod_data_source_block           candan
_cod_original_cell_volume        1259.1(2)
_cod_original_sg_symbol_Hall     '-P 2ybc '
_cod_original_sg_symbol_H-M      'P 21/c'
_cod_database_code               2008456