Structural analysis of 2-iodobenzamide and 2-iodo-<i>N</i>-phenylbenzamide
Bairagi, Keshab M.; Kumar, Vipin B. S.; Bhandary, Subhrajyoti; Venugopala, Katharigatta N.; Nayak, Susanta K.; Acta Crystallographica Section E 74 (2018) 1130–1133; doi:10.1107/S2056989018010162

data_2242568
_publ_section_title
;
 Structural analysis of 2-iodobenzamide and
 2-iodo-<i>N</i>-phenylbenzamide
;
_journal_coeditor_code           SJ5558
_journal_issue                   8
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              1130
_journal_page_last               1133
_journal_paper_doi               10.1107/S2056989018010162
_journal_volume                  74
_journal_year                    2018
_chemical_formula_iupac          'C7 H6 I N O'
_chemical_formula_moiety         'C7 H6 I N O'
_chemical_formula_sum            'C7 H6 I N O'
_chemical_formula_weight         247.03
_chemical_name_common            Benzamide
_chemical_name_systematic
;
2-Iodobenzamide
;
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_Hall           '-P 2yn'
_space_group_name_H-M_alt        'P 1 21/n 1'
_symmetry_space_group_name_Hall  '-P 2yn'
_symmetry_space_group_name_H-M   'P 1 21/n 1'
_atom_sites_solution_hydrogens   geom
_cell_angle_alpha                90
_cell_angle_beta                 93.2450(10)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   5.0531(2)
_cell_length_b                   11.4478(5)
_cell_length_c                   13.2945(5)
_cell_measurement_reflns_used    1504
_cell_measurement_temperature    296(2)
_cell_measurement_theta_max      26.0
_cell_measurement_theta_min      2.3
_cell_volume                     767.81(5)
_computing_cell_refinement
;
SAINT (Bruker, 2014)
;
_computing_data_collection
;
APEX2 (Bruker, 2014)
;
_computing_data_reduction
;
SAINT (Bruker, 2014)
;
_computing_molecular_graphics
;
PLATON (Spek, 2009) and Mercury (Macrae <i>et al.</i>, 2008)
;
_computing_publication_material
;
WinGX (Farrugia, 2012), PLATON (Spek, 2009) and PARST (Nardelli,
1995)
;
_computing_structure_refinement
;
SHELXL2014 (Sheldrick, 2015)
;
_computing_structure_solution
;
SHELXS14 (Sheldrick, 2008)
;
_diffrn_ambient_temperature      296(2)
_diffrn_measured_fraction_theta_full 0.995
_diffrn_measured_fraction_theta_max 0.995
_diffrn_measurement_device_type  'Bruker Kappa APEXII DUO'
_diffrn_measurement_method       \w
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0208
_diffrn_reflns_limit_h_max       6
_diffrn_reflns_limit_h_min       -6
_diffrn_reflns_limit_k_max       11
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_l_max       16
_diffrn_reflns_limit_l_min       -15
_diffrn_reflns_number            5827
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         25.999
_diffrn_reflns_theta_min         2.349
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    4.098
_exptl_absorpt_correction_T_max  0.456
_exptl_absorpt_correction_T_min  0.429
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
(SADABS; Bruker, 2014)
;
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    2.137
_exptl_crystal_description       plate
_exptl_crystal_F_000             464
_exptl_crystal_size_max          0.230
_exptl_crystal_size_mid          0.220
_exptl_crystal_size_min          0.210
_refine_diff_density_max         0.446
_refine_diff_density_min         -0.347
_refine_ls_extinction_coef       0.0170(5)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc^2^\l^3^/sin(2\q)]^-1/4^
_refine_ls_extinction_method
;
SHELXL2014 (Sheldrick, 2015)
;
_refine_ls_goodness_of_fit_ref   1.157
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     92
_refine_ls_number_reflns         1504
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.157
_refine_ls_R_factor_all          0.0151
_refine_ls_R_factor_gt           0.0144
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0075P)^2^+0.6908P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0328
_refine_ls_wR_factor_ref         0.0330
_reflns_number_gt                1461
_reflns_number_total             1504
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            sj5558sup1.cif
_cod_data_source_block           I
_cod_database_code               2242568
_cod_database_fobs_code          2242568
_shelx_estimated_absorpt_t_min   0.452
_shelx_estimated_absorpt_t_max   0.480
_shelx_hkl_checksum              35219
_shelx_res_checksum              65401