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_7230845
_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 H2 I2 N2'
_chemical_formula_sum            'C8 H2 I2 N2'
_chemical_formula_weight         379.92
_chemical_name_common            Phthalonitrile
_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_Hall           '-P 1'
_space_group_name_H-M_alt        'P -1'
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -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                93.192(3)
_cell_angle_beta                 110.609(4)
_cell_angle_gamma                94.050(3)
_cell_formula_units_Z            2
_cell_length_a                   6.9085(6)
_cell_length_b                   7.7205(5)
_cell_length_c                   9.6719(7)
_cell_measurement_reflns_used    150
_cell_measurement_temperature    173.(2)
_cell_measurement_theta_max      25.9156
_cell_measurement_theta_min      4.3187
_cell_volume                     479.86(6)
_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      173.(2)
_diffrn_detector_area_resol_mean 8.3333
_diffrn_measured_fraction_theta_full 0.963
_diffrn_measured_fraction_theta_max 0.963
_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  0.0411
_diffrn_reflns_av_unetI/netI     0.0556
_diffrn_reflns_limit_h_max       8
_diffrn_reflns_limit_h_min       -8
_diffrn_reflns_limit_k_max       9
_diffrn_reflns_limit_k_min       -9
_diffrn_reflns_limit_l_max       9
_diffrn_reflns_limit_l_min       -11
_diffrn_reflns_number            4147
_diffrn_reflns_theta_full        25.00
_diffrn_reflns_theta_max         25.00
_diffrn_reflns_theta_min         3.16
_diffrn_source                   'microfocus sealed tube'
_diffrn_source_type              ImuS
_exptl_absorpt_coefficient_mu    6.499
_exptl_absorpt_correction_T_max  0.60
_exptl_absorpt_correction_T_min  0.33
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'SADABS V2014/5 (Bruker AXS)'
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    2.629
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       plate
_exptl_crystal_F_000             340
_exptl_crystal_size_max          0.389
_exptl_crystal_size_mid          0.173
_exptl_crystal_size_min          0.088
_refine_diff_density_max         3.116
_refine_diff_density_min         -2.003
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.159
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     109
_refine_ls_number_reflns         1629
_refine_ls_number_restraints     24
_refine_ls_restrained_S_all      1.152
_refine_ls_R_factor_all          0.0617
_refine_ls_R_factor_gt           0.0586
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+39.8578P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1776
_refine_ls_wR_factor_ref         0.1784
_reflns_number_gt                1490
_reflns_number_total             1629
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            c8ce00594j2.cif
_cod_data_source_block           I_CCDC1
_cod_depositor_comments
'Adding full bibliography for 7230844--7230847.cif.'
_cod_database_code               7230845
_shelx_res_checksum              66190