Contrasting three-dimensional framework structures in the isomeric pair 2-iodo-<i>N</i>-(2-nitrophenyl)benzamide and <i>N</i>-(2-iodophenyl)-2-nitrobenzamide
Wardell, James L.; Skakle, Janet M. S.; Low, John N.; Glidewell, Christopher; Acta Crystallographica Section C 61 (2005) o634–o638; doi:10.1107/S0108270105030180

data_2015199
_publ_section_title
;
 Contrasting three-dimensional framework structures in the isomeric
 pair 2-iodo-<i>N</i>-(2-nitrophenyl)benzamide and
 <i>N</i>-(2-iodophenyl)-2-nitrobenzamide
;
_journal_coeditor_code           SK1872
_journal_issue                   11
_journal_name_full               'Acta Crystallographica Section C'
_journal_page_first              o634
_journal_page_last               o638
_journal_paper_doi               10.1107/S0108270105030180
_journal_volume                  61
_journal_year                    2005
_chemical_formula_iupac          'C13 H9 I N2 O3'
_chemical_formula_moiety         'C13 H9 I N2 O3'
_chemical_formula_sum            'C13 H9 I N2 O3'
_chemical_formula_weight         368.12
_chemical_name_systematic
;
N-(2-iodophenyl)-2-nitrobenzamide
;
_space_group_IT_number           19
_symmetry_cell_setting           orthorhombic
_symmetry_space_group_name_Hall  'P 2ac 2ab'
_symmetry_space_group_name_H-M   'P 21 21 21'
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_atom_sites_solution_secondary   difmap
_cell_angle_alpha                90.00
_cell_angle_beta                 90.00
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   8.8908(2)
_cell_length_b                   9.7468(2)
_cell_length_c                   15.0112(2)
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_cell_measurement_temperature    120(2)
_cell_measurement_theta_max      27.49
_cell_measurement_theta_min      4.12
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_computing_cell_refinement       'DENZO (Otwinowski & Minor, 1997) and COLLECT'
_computing_data_collection       'COLLECT (Nonius, 1999)'
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_computing_structure_solution
'OSCAIL (McArdle, 2003) and SHELXS97 (Sheldrick, 1997)'
_diffrn_ambient_temperature      120(2)
_diffrn_detector_area_resol_mean 9.091
_diffrn_measured_fraction_theta_full 0.995
_diffrn_measured_fraction_theta_max 0.995
_diffrn_measurement_device_type  'Nonius KappaCCD area-detector'
_diffrn_measurement_method       '\f and \w'
_diffrn_radiation_monochromator  graphite
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_diffrn_reflns_limit_l_min       -19
_diffrn_reflns_number            18237
_diffrn_reflns_theta_full        27.49
_diffrn_reflns_theta_max         27.49
_diffrn_reflns_theta_min         4.12
_diffrn_standards_decay_%        0
_exptl_absorpt_coefficient_mu    2.467
_exptl_absorpt_correction_T_max  0.791
_exptl_absorpt_correction_T_min  0.4389
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_exptl_crystal_colour            colourless
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_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       rod
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_refine_ls_abs_structure_details 'Flack (1983), with 1249 Friedel pairs'
_refine_ls_abs_structure_Flack   -0.001(13)
_refine_ls_extinction_coef       0.0129(4)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc^2^\l^3^/sin(2\q)]^-1/4^
_refine_ls_extinction_method     'SHELXL97 (Sheldrick, 1997)'
_refine_ls_goodness_of_fit_ref   1.082
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     173
_refine_ls_number_reflns         2970
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.082
_refine_ls_R_factor_all          0.0173
_refine_ls_R_factor_gt           0.0165
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w = 1/[\s^2^(Fo^2^)+(0.0148P)^2^+0.3804P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0357
_refine_ls_wR_factor_ref         0.0361
_reflns_number_gt                2906
_reflns_number_total             2970
_reflns_threshold_expression     I>2\s(I)
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_cod_database_code               2015199
_cod_database_fobs_code          2015199