Noncovalent Interactions in 2-Mercapto-1-methylimidazole Complexes with Organic Iodides
Jay, Julie I.; Padgett, Clifford W.; Walsh, Rosa D. B.; Hanks, Timothy W.; Pennington, William T.; Crystal Growth & Design 1 (2001) 501–; doi:10.1021/cg015538a

data_4505857
_publ_section_title
;
 Noncovalent Interactions in 2-Mercapto-1-methylimidazole Complexes with
 Organic Iodides
;
_journal_issue                   6
_journal_name_full               'Crystal Growth &amp; Design'
_journal_page_first              501
_journal_paper_doi               10.1021/cg015538a
_journal_volume                  1
_journal_year                    2001
_chemical_formula_moiety         '(C4 H6 N2 S)(C6 F4 I2)'
_chemical_formula_sum            'C10 H6 F4 I2 N2 S'
_chemical_formula_weight         516.03
_chemical_name_systematic
;
2-mercapto-1-methyl-imidazole.tetrafluoro-1,2-diiodobenzene (1/1)
;
_space_group_IT_number           2
_symmetry_cell_setting           triclinic
_symmetry_Int_Tables_number      2
_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
_cell_angle_alpha                83.245(4)
_cell_angle_beta                 84.695(3)
_cell_angle_gamma                86.135(3)
_cell_formula_units_Z            2
_cell_length_a                   7.4978(7)
_cell_length_b                   8.1906(12)
_cell_length_c                   11.6512(12)
_cell_measurement_reflns_used    '4678 I>5/s(I)'
_cell_measurement_temperature    298(1)
_cell_measurement_theta_max      52.7
_cell_measurement_theta_min      6.2
_cell_volume                     706.35(14)
_computing_cell_refinement       'CrystalClear (Rigaku Corporation, 1999)'
_computing_data_collection       'CrystalClear (Rigaku Corporation, 1999)'
_computing_data_reduction        'CrystalClear (Rigaku Corporation, 1999)'
_computing_molecular_graphics    'SHELXS-97 (Sheldrick, 1997)'
_computing_publication_material  'SHELXS-97 (Sheldrick, 1997)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1997)'
_diffrn_ambient_temperature      298(1)
_diffrn_measured_fraction_theta_full 0.970
_diffrn_measured_fraction_theta_max 0.970
_diffrn_measurement_device       'Rigaku AFC8S'
_diffrn_measurement_method       '/w 0.5 degree frames'
_diffrn_radiation_detector       'Mercury CCD'
_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  0.0185
_diffrn_reflns_av_sigmaI/netI    0.0432
_diffrn_reflns_limit_h_max       9
_diffrn_reflns_limit_h_min       -9
_diffrn_reflns_limit_k_max       10
_diffrn_reflns_limit_k_min       -10
_diffrn_reflns_limit_l_max       14
_diffrn_reflns_limit_l_min       -14
_diffrn_reflns_number            6785
_diffrn_reflns_theta_full        26.46
_diffrn_reflns_theta_max         26.46
_diffrn_reflns_theta_min         3.13
_exptl_absorpt_coefficient_mu    4.631
_exptl_absorpt_correction_T_max  1.00
_exptl_absorpt_correction_T_min  0.61
_exptl_absorpt_correction_type
'REQABA Empirical Absorption Correction, Version 1.1-03101998, Robert A. Jacobson, Molecular Structure Corp. 1996-1998'
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    2.426
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       parallelepiped
_exptl_crystal_F_000             476
_exptl_crystal_size_max          0.48
_exptl_crystal_size_mid          0.36
_exptl_crystal_size_min          0.29
_refine_diff_density_max         0.986
_refine_diff_density_min         -0.936
_refine_diff_density_rms         0.102
_refine_ls_extinction_coef       0.0451(18)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc^2^\l^3^/sin(2\q)]^-1/4^
_refine_ls_extinction_method     SHELXL
_refine_ls_goodness_of_fit_ref   1.113
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     173
_refine_ls_number_reflns         2837
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.113
_refine_ls_R_factor_all          0.0359
_refine_ls_R_factor_gt           0.0332
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0381P)^2^+0.4682P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0820
_refine_ls_wR_factor_ref         0.0844
_reflns_number_gt                2719
_reflns_number_total             2837
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            cg015538a_s1.cif
_cod_data_source_block           cd0323(mmim.F4-1,2-DIB)
_cod_original_sg_symbol_H-M      'P-1      '
_cod_database_code               4505857