4-Nitroanilinium triiodide monohydrate
Billing, David G.; Black, Robert S.; Hexana, Wonga M.; Acta Crystallographica Section E 66 (2010) o1186–; doi:10.1107/S1600536810014674

data_2226034
_publ_section_title
;
 4-Nitroanilinium triiodide monohydrate
;
_journal_coeditor_code           ZS2032
_journal_issue                   5
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              o1186
_journal_paper_doi               10.1107/S1600536810014674
_journal_volume                  66
_journal_year                    2010
_chemical_formula_iupac          'C6 H7 N2 O2 +, I3 -, H2 O'
_chemical_formula_moiety         'C6 H7 N2 O2 +, I3 -, H2 O'
_chemical_formula_sum            'C6 H9 I3 N2 O3'
_chemical_formula_weight         537.85
_chemical_name_systematic
;
4-Nitroanilinium triiodide monohydrate
;
_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'
_audit_creation_method           'WinGX routine CIF_UPDATE'
_cell_angle_alpha                90
_cell_angle_beta                 91.916(3)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   4.8429(9)
_cell_length_b                   14.701(3)
_cell_length_c                   18.346(3)
_cell_measurement_reflns_used    9074
_cell_measurement_temperature    298(2)
_cell_measurement_theta_max      28.29
_cell_measurement_theta_min      2.56
_cell_volume                     1305.4(4)
_computing_cell_refinement       '<i>SMART-NT</i> (Bruker, 1998)'
_computing_data_collection       '<i>SMART-NT</i> (Bruker, 1998)'
_computing_data_reduction        '<i>SAINT-Plus</i> (Bruker, 1999)'
_computing_molecular_graphics
;
<i>ORTEP-3 for Windows</i> (Farrugia, 1997) and <i>DIAMOND</i>
(Brandenburg, 1999)
;
_computing_publication_material
;
<i>WinGX</i> (Farrugia, 1999) and <i>PLATON</i> (Spek, 2009)
;
_computing_structure_refinement  '<i>SHELXL97</i> (Sheldrick, 2008)'
_computing_structure_solution    '<i>XS</i> in SHELXTL (Sheldrick, 2008)'
_diffrn_ambient_temperature      298(2)
_diffrn_measured_fraction_theta_full 0.995
_diffrn_measured_fraction_theta_max 0.995
_diffrn_measurement_device_type  'Bruker SMART 1K CCD area-detector'
_diffrn_measurement_method       '\f and \w scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0684
_diffrn_reflns_limit_h_max       4
_diffrn_reflns_limit_h_min       -6
_diffrn_reflns_limit_k_max       18
_diffrn_reflns_limit_k_min       -19
_diffrn_reflns_limit_l_max       24
_diffrn_reflns_limit_l_min       -24
_diffrn_reflns_number            8741
_diffrn_reflns_theta_full        28
_diffrn_reflns_theta_max         28
_diffrn_reflns_theta_min         1.78
_exptl_absorpt_coefficient_mu    7.17
_exptl_absorpt_correction_T_max  0.506
_exptl_absorpt_correction_T_min  0.1128
_exptl_absorpt_correction_type   integration
_exptl_absorpt_process_details   '(<i>XPREP</i>; Bruker, 1999)'
_exptl_crystal_colour            black
_exptl_crystal_density_diffrn    2.737
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       plate
_exptl_crystal_F_000             968
_exptl_crystal_size_max          0.54
_exptl_crystal_size_mid          0.31
_exptl_crystal_size_min          0.11
_refine_diff_density_max         0.708
_refine_diff_density_min         -1.42
_refine_ls_extinction_coef       0.0166(6)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc^2^\l^3^/sin(2\q)]^-1/4^
_refine_ls_extinction_method     '<i>SHELXL97</i> (Sheldrick, 2008)'
_refine_ls_goodness_of_fit_ref   1.051
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     137
_refine_ls_number_reflns         3150
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.051
_refine_ls_R_factor_gt           0.0343
_refine_ls_shift/su_max          0.001
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0374P)^2^+0.3561P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_ref         0.0805
_reflns_number_gt                2461
_reflns_number_total             3150
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            zs2032.cif
_cod_data_source_block           I
_cod_original_sg_symbol_H-M      'P 21/c'
_cod_database_code               2226034
_cod_database_fobs_code          2226034