Halogen bonding driven crystal engineering of iodophthalonitrile derivatives
Ateş, Özge Dilara; Zorlu, Yunus; Kanmazalp, Sibel Demir; Chumakov, Yurii; Gürek, Ayşe Gül; Ayhan, Mehmet Menaf; CrystEngComm 20 (2018) 3858–; doi:10.1039/C8CE00594J

data_7230846
_publ_section_title
;
 Halogen bonding driven crystal engineering of iodophthalonitrile
 derivatives
;
_journal_issue                   27
_journal_name_full               CrystEngComm
_journal_page_first              3858
_journal_paper_doi               10.1039/C8CE00594J
_journal_volume                  20
_journal_year                    2018
_chemical_formula_moiety         'C8 H3 I N2'
_chemical_formula_sum            'C8 H3 I N2'
_chemical_formula_weight         254.02
_chemical_name_common            phthalonitrile
_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
_audit_update_record
;
2017-11-30 deposited with the CCDC.
2018-06-07 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 116.649(4)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   7.9954(6)
_cell_length_b                   15.2187(11)
_cell_length_c                   7.5106(5)
_cell_measurement_reflns_used    73
_cell_measurement_temperature    296.(2)
_cell_measurement_theta_max      22.0347
_cell_measurement_theta_min      3.3598
_cell_volume                     816.81(10)
_computing_cell_refinement       'APEX2 v2014.11-0 (Bruker AXS)'
_computing_data_collection
'Bruker Instrument Service v2013.12.0.0 (Bruker AXS)'
_computing_data_reduction        'SAINT V8.34A (Bruker AXS)'
_computing_molecular_graphics    'MERCURY (Macrae et al., 2006)'
_computing_publication_material
'PLATON V1.16 (Spek, 2009), SHELXTL V6.14 (Bruker AXS)'
_computing_structure_refinement  'SHELXTL V6.14 (Bruker AXS)'
_computing_structure_solution    'SHELXTL V6.14 (Bruker AXS)'
_diffrn_ambient_temperature      296.(2)
_diffrn_detector_area_resol_mean 8.3333
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measurement_device_type
'Bruker APEX II QUAZAR three-circle diffractometer'
_diffrn_measurement_method       '\f and \w scans'
_diffrn_radiation_monochromator  'multilayer QUAZAR mirrors'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0686
_diffrn_reflns_av_unetI/netI     0.0647
_diffrn_reflns_limit_h_max       9
_diffrn_reflns_limit_h_min       -9
_diffrn_reflns_limit_k_max       18
_diffrn_reflns_limit_k_min       -18
_diffrn_reflns_limit_l_max       8
_diffrn_reflns_limit_l_min       -8
_diffrn_reflns_number            5968
_diffrn_reflns_theta_full        25.00
_diffrn_reflns_theta_max         25.00
_diffrn_reflns_theta_min         3.15
_diffrn_source                   'microfocus sealed tube'
_diffrn_source_type              ImuS
_exptl_absorpt_coefficient_mu    3.851
_exptl_absorpt_correction_T_max  0.77
_exptl_absorpt_correction_T_min  0.22
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'SADABS V2014/5 (Bruker AXS)'
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    2.066
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       plate
_exptl_crystal_F_000             472
_exptl_crystal_size_max          0.332
_exptl_crystal_size_mid          0.201
_exptl_crystal_size_min          0.070
_refine_diff_density_max         1.030
_refine_diff_density_min         -0.941
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.054
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     100
_refine_ls_number_reflns         1438
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.054
_refine_ls_R_factor_all          0.0486
_refine_ls_R_factor_gt           0.0403
_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^)+(0.0444P)^2^+0.4192P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1021
_refine_ls_wR_factor_ref         0.1067
_reflns_number_gt                1213
_reflns_number_total             1438
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            c8ce00594j2.cif
_cod_data_source_block           I_CCDC2
_cod_depositor_comments
'Adding full bibliography for 7230844--7230847.cif.'
_cod_database_code               7230846
_shelx_res_checksum              76462