Bis((<i>E</i>)-2-{3-[4-(1<i>H</i>-imidazol-1-yl-κ<i>N</i>^3^)styryl]-5,5-dimethylcyclohex-2-enylidene}malononitrile)diiodidomercury(II)
Xi, Wen-Gang; Wu, Zhi-Chao; Zhou, Hong-Ping; Acta Crystallographica Section E 69 (2013) m548–; doi:10.1107/S1600536813025191

data_2238606
_publ_section_title
;
 Bis((<i>E</i>)-2-{3-[4-(1<i>H</i>-imidazol-1-yl-\k<i>N</i>^3^)styryl]-5,5-dimethylcyclohex-2-enylidene}malononitrile)diiodidomercury(II)
;
_journal_issue                   10
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              m548
_journal_paper_doi               10.1107/S1600536813025191
_journal_volume                  69
_journal_year                    2013
_chemical_formula_iupac          '[Hg I2 (C22 H20 N4)2]'
_chemical_formula_moiety         'C44 H40 Hg I2 N8'
_chemical_formula_sum            'C44 H40 Hg I2 N8'
_chemical_formula_weight         1135.23
_chemical_name_systematic
Bis((<i>E</i>)-2-{3-[4-(1<i>H</i>-imidazol-1-yl-\k<i>N</i>^3^)styryl]-5,5-dimethylcyclohex-2-enylidene}malononitrile)diiodidomercury(II)
_space_group_IT_number           13
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2yc'
_symmetry_space_group_name_H-M   'P 1 2/c 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                90.00
_cell_angle_beta                 103.896(10)
_cell_angle_gamma                90.00
_cell_formula_units_Z            2
_cell_length_a                   18.768(3)
_cell_length_b                   6.4890(9)
_cell_length_c                   18.681(3)
_cell_measurement_temperature    298(2)
_cell_volume                     2208.5(6)
_computing_cell_refinement       'SAINT (Bruker, 2002)'
_computing_data_collection       'SMART (Bruker, 2002)'
_computing_data_reduction        'SAINT (Bruker, 2002)'
_computing_molecular_graphics    'SHELXTL (Sheldrick, 2008)'
_computing_publication_material  'SHELXTL (Sheldrick, 2008)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 2008)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      298(2)
_diffrn_measured_fraction_theta_full 0.997
_diffrn_measured_fraction_theta_max 0.997
_diffrn_measurement_device_type  'Bruker SMART APEX CCD'
_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     0.71069
_diffrn_reflns_av_R_equivalents  0.0422
_diffrn_reflns_av_sigmaI/netI    0.0371
_diffrn_reflns_limit_h_max       22
_diffrn_reflns_limit_h_min       -21
_diffrn_reflns_limit_k_max       7
_diffrn_reflns_limit_k_min       -7
_diffrn_reflns_limit_l_max       22
_diffrn_reflns_limit_l_min       -22
_diffrn_reflns_number            14665
_diffrn_reflns_theta_full        25.00
_diffrn_reflns_theta_max         25.00
_diffrn_reflns_theta_min         2.24
_exptl_absorpt_coefficient_mu    4.922
_exptl_absorpt_correction_T_max  0.4394
_exptl_absorpt_correction_T_min  0.3199
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(SADABS; Bruker, 2002)'
_exptl_crystal_colour            red
_exptl_crystal_density_diffrn    1.707
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             1092
_exptl_crystal_size_max          0.30
_exptl_crystal_size_mid          0.20
_exptl_crystal_size_min          0.20
_refine_diff_density_max         2.283
_refine_diff_density_min         -1.858
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.035
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     251
_refine_ls_number_reflns         3889
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.035
_refine_ls_R_factor_all          0.0384
_refine_ls_R_factor_gt           0.0360
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0496P)^2^+4.7641P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0895
_refine_ls_wR_factor_ref         0.0920
_reflns_number_gt                3647
_reflns_number_total             3889
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            cq2006.cif
_cod_data_source_block           I
_cod_original_cell_volume        2208.5(5)
_cod_original_sg_symbol_H-M      P2/c
_cod_database_code               2238606