Diiodoacetylene: compact, strong ditopic halogen bond donor
Perkins, Catherine; Libri, Stefano; Adams, Harry; Brammer, Lee; CrystEngComm 14 (2012) 3033–; doi:10.1039/c2ce00029f

data_7207729
_publ_section_title
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 Diiodoacetylene: compact, strong ditopic halogen bond donor
;
_journal_issue                   9
_journal_name_full               CrystEngComm
_journal_page_first              3033
_journal_paper_doi               10.1039/c2ce00029f
_journal_volume                  14
_journal_year                    2012
_chemical_formula_moiety         'C4 H4 N2, C2 I2'
_chemical_formula_sum            'C6 H4 I2 N2'
_chemical_formula_weight         357.91
_space_group_IT_number           2
_symmetry_cell_setting           triclinic
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                113.047(4)
_cell_angle_beta                 99.614(4)
_cell_angle_gamma                93.365(4)
_cell_formula_units_Z            1
_cell_length_a                   4.2383(6)
_cell_length_b                   7.3655(10)
_cell_length_c                   7.8486(10)
_cell_measurement_reflns_used    3122
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      27.49
_cell_measurement_theta_min      2.88
_cell_volume                     220.20(5)
_computing_cell_refinement       'Bruker APEX II'
_computing_data_collection       'Bruker APEX II'
_computing_data_reduction        'Bruker APEX II'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full 0.986
_diffrn_measured_fraction_theta_max 0.986
_diffrn_measurement_device_type  'CCD area detector'
_diffrn_measurement_method       'phi and 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  0.0216
_diffrn_reflns_av_sigmaI/netI    0.0208
_diffrn_reflns_limit_h_max       5
_diffrn_reflns_limit_h_min       -5
_diffrn_reflns_limit_k_max       9
_diffrn_reflns_limit_k_min       -9
_diffrn_reflns_limit_l_max       10
_diffrn_reflns_limit_l_min       -10
_diffrn_reflns_number            3429
_diffrn_reflns_theta_full        27.49
_diffrn_reflns_theta_max         27.49
_diffrn_reflns_theta_min         2.88
_exptl_absorpt_coefficient_mu    7.071
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
Correction conducted using SADABS
Ratio of minimum to maximum apparent transmission: 0.577675
;
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    2.699
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             160
_exptl_crystal_size_max          0.29
_exptl_crystal_size_mid          0.05
_exptl_crystal_size_min          0.02
_refine_diff_density_max         4.043
_refine_diff_density_min         -1.118
_refine_diff_density_rms         0.441
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.234
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     46
_refine_ls_number_reflns         1004
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.234
_refine_ls_R_factor_all          0.0408
_refine_ls_R_factor_gt           0.0401
_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^)+(0.1000P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1300
_refine_ls_wR_factor_ref         0.1307
_reflns_number_gt                977
_reflns_number_total             1004
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            c2ce00029f.txt
_cod_data_source_block           ilb1301_0m
_cod_original_sg_symbol_H-M      P-1
_cod_database_code               7207729