Halogen bonds on demand: I···S contacts in cocrystals of trans-bis(thiocyanato-κN)tetrakis(4-vinylpyridine-κN)nickel(II) and 2,3,5,6-tetrafluoro-1,4-diiodobenzene.
Şerb, Mihaela-Diana; Merkens, Carina; Kalf, Irmgard; Englert, Ulli; Acta crystallographica. Section C, Structural chemistry 71 (2015) 991–995; doi:10.1107/S2053229615019002

data_2311847
_publ_section_title
;
 Halogen bonds on demand: I&#x00B7;&#x00B7;&#x00B7;S contacts in
 cocrystals of
 trans-bis(thiocyanato-\kN)tetrakis(4-vinylpyridine-\kN)nickel(II) and
 2,3,5,6-tetrafluoro-1,4-diiodobenzene.
;
_journal_coeditor_code           YP3107
_journal_issue                   'Pt 11'
_journal_name_full
'Acta crystallographica. Section C, Structural chemistry'
_journal_page_first              991
_journal_page_last               995
_journal_paper_doi               10.1107/S2053229615019002
_journal_volume                  71
_journal_year                    2015
_chemical_formula_iupac          '[Ni (N C S)2 (C7 H7 N)4] , C6 F4 I2'
_chemical_formula_moiety         'C30 H28 N6 Ni S2, C6 F4 I2'
_chemical_formula_sum            'C36 H28 F4 I2 N6 Ni S2'
_chemical_formula_weight         997.27
_chemical_name_common            Ni_TFDIB
_chemical_name_systematic
'<i>trans</i>-Tetrakis(4-vinylpyridine-\k<i>N</i>)bis(thiocyanato-\k<i>N</i>)nickel(II)--2,3,5,6-tetrafluoro-1,4-diiodobenzene (1/1)'
_space_group_crystal_system      tetragonal
_space_group_IT_number           88
_space_group_name_Hall           '-I 4ad'
_space_group_name_H-M_alt        'I 41/a :2'
_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                 90
_cell_angle_gamma                90
_cell_formula_units_Z            8
_cell_length_a                   16.2034(14)
_cell_length_b                   16.2034
_cell_length_c                   28.698(2)
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      19.97
_cell_measurement_theta_min      2.47
_cell_volume                     7534.7(8)
_computing_cell_refinement
;
SAINT-Plus (Bruker, 2009)
;
_computing_data_collection
;
SMART (Bruker, 2001)
;
_computing_data_reduction
;
SAINT-Plus (Bruker, 2009)
;
_computing_molecular_graphics
;
PLATON (Spek, 2009)
;
_computing_publication_material
;
SHELXL97 (Sheldrick, 2008)
;
_computing_structure_refinement
;
SHELXL2014 (Sheldrick, 2015)
;
_computing_structure_solution
;
SHELXS97 (Sheldrick, 2008)
;
_diffrn_ambient_temperature      100(2)
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measurement_device_type  'Bruker SMART CCD area-detector'
_diffrn_measurement_method       \w
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0645
_diffrn_reflns_limit_h_max       20
_diffrn_reflns_limit_h_min       -18
_diffrn_reflns_limit_k_max       20
_diffrn_reflns_limit_k_min       -20
_diffrn_reflns_limit_l_max       35
_diffrn_reflns_limit_l_min       -26
_diffrn_reflns_number            22801
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         26.467
_diffrn_reflns_theta_min         2.473
_exptl_absorpt_coefficient_mu    2.320
_exptl_absorpt_correction_T_max  0.7454
_exptl_absorpt_correction_T_min  0.6221
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
(SADABS; Bruker, 2008)
;
_exptl_crystal_colour            blue
_exptl_crystal_density_diffrn    1.758
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             3904
_exptl_crystal_size_max          0.130
_exptl_crystal_size_mid          0.120
_exptl_crystal_size_min          0.100
_refine_diff_density_max         0.789
_refine_diff_density_min         -1.005
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.030
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     231
_refine_ls_number_reflns         3877
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.030
_refine_ls_R_factor_all          0.0549
_refine_ls_R_factor_gt           0.0359
_refine_ls_shift/su_max          0.006
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w = 1/[\s^2^(Fo^2^)+(0.0276P)^2^] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0691
_refine_ls_wR_factor_ref         0.0772
_reflns_number_gt                2947
_reflns_number_total             3877
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            yp3107sup1.cif
_cod_data_source_block           I
_cod_original_cell_volume        7534.6(14)
_cod_original_sg_symbol_H-M      'I 41/a'
_cod_database_code               2311847
_shelx_estimated_absorpt_t_min   0.752
_shelx_estimated_absorpt_t_max   0.801
_shelx_hkl_checksum              1725
_shelx_res_checksum              37336