2-Cyano-4-iodoacetanilide: a hydrogen-bonded chain of <i>R</i>~2~^2^(12) and <i>R</i>~2~^2^(14) rings
Garden, Simon J.; Custódio, Cíntia de A.; Wardell, James L.; Low, John N.; Glidewell, Christopher; Acta Crystallographica Section C 63 (2007) o408–o410; doi:10.1107/S0108270107026492

data_2016070
_publ_section_title
;
 2-Cyano-4-iodoacetanilide: a hydrogen-bonded chain of
 <i>R</i>~2~^2^(12) and <i>R</i>~2~^2^(14) rings
;
_journal_coeditor_code           SK3136
_journal_issue                   7
_journal_name_full               'Acta Crystallographica Section C'
_journal_page_first              o408
_journal_page_last               o410
_journal_paper_doi               10.1107/S0108270107026492
_journal_volume                  63
_journal_year                    2007
_chemical_formula_iupac          'C9 H7 I N2 O'
_chemical_formula_moiety         'C9 H7 I N2 O'
_chemical_formula_sum            'C9 H7 I N2 O'
_chemical_formula_weight         286.07
_chemical_name_systematic
;
2-cyano-4-iodoacetanilide
;
_space_group_IT_number           2
_symmetry_cell_setting           triclinic
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_cell_angle_alpha                109.7520(17)
_cell_angle_beta                 98.598(2)
_cell_angle_gamma                90.926(2)
_cell_formula_units_Z            2
_cell_length_a                   4.6657(2)
_cell_length_b                   9.4172(4)
_cell_length_c                   11.6841(4)
_cell_measurement_reflns_used    2160
_cell_measurement_temperature    120(2)
_cell_measurement_theta_max      27.48
_cell_measurement_theta_min      3.44
_cell_volume                     476.51(3)
_computing_cell_refinement       'DENZO (Otwinowski & Minor, 1997) and COLLECT'
_computing_data_collection       'COLLECT (Nonius, 1999)'
_computing_data_reduction        'DENZO and COLLECT'
_computing_molecular_graphics    'PLATON (Spek, 2003)'
_computing_publication_material  'SHELXL97 and PRPKAPPA (Ferguson, 1999)'
_computing_structure_refinement  'OSCAIL and SHELXL97 (Sheldrick, 1997)'
_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 0.994
_diffrn_measured_fraction_theta_max 0.991
_diffrn_measurement_device_type  'Bruker--Nonius KappaCCD'
_diffrn_measurement_method       '\f & \w scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'Bruker-Nonius FR591 rotating anode'
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_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_l_max       15
_diffrn_reflns_limit_l_min       -15
_diffrn_reflns_number            7314
_diffrn_reflns_theta_full        25.00
_diffrn_reflns_theta_max         27.48
_diffrn_reflns_theta_min         3.44
_diffrn_standards_decay_%        0
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    3.320
_exptl_absorpt_correction_T_max  0.937
_exptl_absorpt_correction_T_min  0.503
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(SADABS; Sheldrick, 2003)'
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.994
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       plate
_exptl_crystal_F_000             272
_exptl_crystal_size_max          0.24
_exptl_crystal_size_mid          0.06
_exptl_crystal_size_min          0.02
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_refine_diff_density_min         -0.486
_refine_ls_extinction_method     none
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_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     119
_refine_ls_number_reflns         2160
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.041
_refine_ls_R_factor_all          0.0285
_refine_ls_R_factor_gt           0.0265
_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^)P)^2^+1.1640P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0564
_refine_ls_wR_factor_ref         0.0577
_reflns_number_gt                2047
_reflns_number_total             2160
_reflns_threshold_expression     I>2\s(I)
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_cod_database_fobs_code          2016070