(<i>Z</i>)-<i>N</i>-(2-Iodophenyl)-4-nitrobenzimidoyl cyanide
Moreno-Fuquen, Rodolfo; Garcia, Andres C.; Abonia, Rodrigo; Jaramillo-Gómez, Luz M.; Kennedy, Alan R.; IUCrData 1 (2016) x160315–; doi:10.1107/S2414314616003151

data_1542754
_publ_section_title
;
 (<i>Z</i>)-<i>N</i>-(2-Iodophenyl)-4-nitrobenzimidoyl cyanide
;
_journal_coeditor_code           TK4003
_journal_issue                   2
_journal_name_full               IUCrData
_journal_page_first              x160315
_journal_paper_doi               10.1107/S2414314616003151
_journal_volume                  1
_journal_year                    2016
_chemical_formula_iupac          'C14 H8 I N3 O2'
_chemical_formula_moiety         'C14 H8 I N3 O2'
_chemical_formula_sum            'C14 H8 I N3 O2'
_chemical_formula_weight         377.13
_chemical_melting_point          433.0(10)
_chemical_name_common
'(Z)-N-(2-Iodophenyl)-4-nitrobenzimidoyl cyanide'
_chemical_name_systematic
;
(<i>Z</i>)-<i>N</i>-(2-Iodophenyl)-4-nitrobenzimidoyl cyanide
;
_space_group_IT_number           14
_space_group_name_Hall           '-P 2ybc'
_space_group_name_H-M_alt        'P 1 21/c 1'
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2ybc'
_symmetry_space_group_name_H-M   'P 1 21/c 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-2014/7
_cell_angle_alpha                90
_cell_angle_beta                 109.893(6)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   11.9620(7)
_cell_length_b                   9.0103(5)
_cell_length_c                   13.2047(8)
_cell_measurement_reflns_used    3743
_cell_measurement_temperature    123
_cell_measurement_theta_max      28.262
_cell_measurement_theta_min      4.804
_cell_volume                     1338.29(14)
_computing_cell_refinement
;
CrysAlis PRO (Oxford Diffraction, 2010)
;
_computing_data_collection
;
CrysAlis PRO (Oxford Diffraction, 2010)
;
_computing_data_reduction
;
CrysAlis PRO (Oxford Diffraction, 2010)
;
_computing_molecular_graphics
;
ORTEP-3 for Windows (Farrugia, 2012) and Mercury (Macrae <i>et al.</i>,
2006)
;
_computing_publication_material
;
SHELXL2014 (Sheldrick, 2015)
;
_computing_structure_refinement
;
SHELXL2014 (Sheldrick, 2015)
;
_computing_structure_solution
;
SIR92 (Altomare <i>et al.</i>,  1994)
;
_diffrn_ambient_temperature      123
_diffrn_measured_fraction_theta_full 0.995
_diffrn_measured_fraction_theta_max 0.982
_diffrn_measurement_device_type  'Oxford Diffraction Xcalibur E'
_diffrn_measurement_method       'omega scans'
_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  0.0489
_diffrn_reflns_av_sigmaI/netI    0.0486
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_k_max       8
_diffrn_reflns_limit_k_min       -11
_diffrn_reflns_limit_l_max       16
_diffrn_reflns_limit_l_min       -17
_diffrn_reflns_number            6073
_diffrn_reflns_theta_full        27.00
_diffrn_reflns_theta_max         27.493
_diffrn_reflns_theta_min         4.813
_diffrn_standards_decay_%        0
_diffrn_standards_interval_time  120
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    2.397
_exptl_absorpt_correction_T_max  1.0000
_exptl_absorpt_correction_T_min  0.84995
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
(CrysAlis PRO; Oxford Diffraction, 2010)
;
_exptl_crystal_colour            orange
_exptl_crystal_density_diffrn    1.872
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       'fragment from a large block'
_exptl_crystal_F_000             728
_exptl_crystal_size_max          0.25
_exptl_crystal_size_mid          0.25
_exptl_crystal_size_min          0.18
_refine_diff_density_max         1.422
_refine_diff_density_min         -0.837
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.071
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     181
_refine_ls_number_reflns         3014
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.071
_refine_ls_R_factor_all          0.0392
_refine_ls_R_factor_gt           0.0319
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0437P)^2^] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0801
_refine_ls_wR_factor_ref         0.0866
_reflns_number_gt                2602
_reflns_number_total             3014
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            tk4003sup1.cif
_cod_data_source_block           I
_cod_original_cell_volume        1338.29(13)
_cod_database_code               1542754
_cod_database_fobs_code          1542754
_shelx_hkl_checksum              99320
_shelx_res_checksum              15293
_shelxl_version_number           2.014