3-(4-Iodophenyl)pentanedinitrile
Nanpo, Yuuki; Okuno, Tsunehisa; IUCrData 4 (2019) x190282–; doi:10.1107/S2414314619002827

data_1550687
_publ_section_title
;
 3-(4-Iodophenyl)pentanedinitrile
;
_journal_coeditor_code           PK4025
_journal_issue                   2
_journal_name_full               IUCrData
_journal_page_first              x190282
_journal_paper_doi               10.1107/S2414314619002827
_journal_volume                  4
_journal_year                    2019
_chemical_formula_iupac          'C11 H9 I N2'
_chemical_formula_moiety         'C11 H9 I N2'
_chemical_formula_sum            'C11 H9 I N2'
_chemical_formula_weight         296.11
_chemical_name_systematic
;
3-(4-Iodophenyl)pentanedinitrile
;
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_Hall           '-P 2ybc'
_space_group_name_H-M_alt        'P 1 21/c 1'
_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
_cell_angle_alpha                90.0000
_cell_angle_beta                 90.507(10)
_cell_angle_gamma                90.0000
_cell_formula_units_Z            4
_cell_length_a                   6.508(4)
_cell_length_b                   10.524(6)
_cell_length_c                   16.047(10)
_cell_measurement_reflns_used    2574
_cell_measurement_temperature    93
_cell_measurement_theta_max      25.02
_cell_measurement_theta_min      2.54
_cell_volume                     1099.0(11)
_computing_cell_refinement
;
CrystalClear (Rigaku, 2008)
;
_computing_data_collection
;
CrystalClear (Rigaku, 2008)
;
_computing_data_reduction
;
CrystalClear (Rigaku, 2008)
;
_computing_molecular_graphics
;
<i>ORTEP-3 for Windows</i> (Farrugia, 2012)
;
_computing_publication_material
;
CrystalStructure (Rigaku, 2014)
;
_computing_structure_refinement
;
SHELXL2013 (Sheldrick, 2015)
;
_computing_structure_solution
;
SIR92 (Altomare <i>et al.</i>,  1994)
;
_diffrn_ambient_temperature      93
_diffrn_detector_area_resol_mean 7.111
_diffrn_measured_fraction_theta_full 0.991
_diffrn_measured_fraction_theta_max 0.991
_diffrn_measurement_device_type  'Rigaku Saturn724+'
_diffrn_measurement_method       \w
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71075
_diffrn_reflns_av_R_equivalents  0.0650
_diffrn_reflns_limit_h_max       6
_diffrn_reflns_limit_h_min       -7
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_l_max       19
_diffrn_reflns_limit_l_min       -18
_diffrn_reflns_number            7204
_diffrn_reflns_theta_full        25.000
_diffrn_reflns_theta_max         25.000
_diffrn_reflns_theta_min         3.130
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    2.877
_exptl_absorpt_correction_T_max  0.944
_exptl_absorpt_correction_T_min  0.744
_exptl_absorpt_correction_type   numerical
_exptl_absorpt_process_details
;
(NUMABS; Rigaku, 1999)
;
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.790
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prism
_exptl_crystal_F_000             568.00
_exptl_crystal_size_max          0.150
_exptl_crystal_size_mid          0.100
_exptl_crystal_size_min          0.020
_refine_diff_density_max         1.02
_refine_diff_density_min         -0.83
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.207
_refine_ls_hydrogen_treatment    constr
_refine_ls_number_parameters     127
_refine_ls_number_reflns         1920
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0855
_refine_ls_R_factor_gt           0.0684
_refine_ls_shift/su_max          0.001
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w = 1/[\s^2^(Fo^2^)+(0.0000P)^2^+7.5421P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0896
_refine_ls_wR_factor_ref         0.0951
_reflns_number_gt                1618
_reflns_number_total             1920
_reflns_threshold_expression     F^2^>2.0\s(F^2^)
_cod_data_source_file            pk4025sup1.cif
_cod_data_source_block           I
_cod_database_code               1550687