Bis((<i>E</i>)-2-{5,5-dimethyl-3-[4-(1<i>H</i>-1,2,4-triazol-1-yl-κ<i>N</i>^4^)styryl]cyclohex-2-enylidene}malononitrile)diiodidomercury(II)
Wang, Lian-Ke; Zhu, Wei-Ju; Zhou, Hong-Ping; Acta Crystallographica Section E 69 (2013) m556–m557; doi:10.1107/S160053681302518X

data_2238635
_publ_section_title
;
 Bis((<i>E</i>)-2-{5,5-dimethyl-3-[4-(1<i>H</i>-1,2,4-triazol-1-yl-\k<i>N</i>^4^)styryl]cyclohex-2-enylidene}malononitrile)diiodidomercury(II)
;
_journal_issue                   10
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              m556
_journal_page_last               m557
_journal_paper_doi               10.1107/S160053681302518X
_journal_volume                  69
_journal_year                    2013
_chemical_formula_iupac          '[Hg I2 (C21 H19 N5)2]'
_chemical_formula_moiety         'C42 H38 Hg I2 N10'
_chemical_formula_sum            'C42 H38 Hg I2 N10'
_chemical_formula_weight         1137.21
_chemical_name_systematic
Bis((<i>E</i>)-2-{5,5-dimethyl-3-[4-(1<i>H</i>-1,2,4-triazol-1-yl-\k<i>N</i>^4^)styryl]cyclohex-2-enylidene}malononitrile)diiodidomercury(II)
_space_group_crystal_system      monoclinic
_space_group_IT_number           15
_space_group_name_Hall           '-C 2yc'
_space_group_name_H-M_alt        'C 1 2/c 1'
_symmetry_space_group_name_Hall  '-C 2yc'
_symmetry_space_group_name_H-M   'C 1 2/c 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-2013
_cell_angle_alpha                90
_cell_angle_beta                 117.738(2)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   38.9622(16)
_cell_length_b                   5.5684(12)
_cell_length_c                   21.9564(14)
_cell_measurement_reflns_used    3126
_cell_measurement_temperature    291(2)
_cell_measurement_theta_max      23.64
_cell_measurement_theta_min      2.11
_cell_volume                     4216.2(10)
_computing_cell_refinement       'SAINT (Bruker, 2007)'
_computing_data_collection       'SMART (Bruker, 2007)'
_computing_data_reduction        'SAINT (Bruker, 2007)'
_computing_molecular_graphics
'XP in SHELXTL (Sheldrick, 2008) and DIAMOND (Brandenburg, 1999)'
_computing_publication_material  'SHELXTL (Sheldrick, 2008)'
_computing_structure_refinement  'SHELXTL (Sheldrick, 2008)'
_computing_structure_solution    'SHELXTL (Sheldrick, 2008)'
_diffrn_ambient_temperature      291(2)
_diffrn_measured_fraction_theta_full 0.996
_diffrn_measured_fraction_theta_max 0.988
_diffrn_measurement_device_type  'Bruker APEX CCD'
_diffrn_measurement_method       '\f and \w 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  0.0320
_diffrn_reflns_limit_h_max       47
_diffrn_reflns_limit_h_min       -47
_diffrn_reflns_limit_k_max       6
_diffrn_reflns_limit_k_min       -6
_diffrn_reflns_limit_l_max       26
_diffrn_reflns_limit_l_min       -26
_diffrn_reflns_number            14961
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         25.978
_diffrn_reflns_theta_min         1.866
_exptl_absorpt_coefficient_mu    5.158
_exptl_absorpt_correction_T_max  0.457
_exptl_absorpt_correction_T_min  0.307
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(SADABS; Bruker, 2001)'
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.792
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       needle
_exptl_crystal_F_000             2184
_exptl_crystal_size_max          0.30
_exptl_crystal_size_mid          0.20
_exptl_crystal_size_min          0.18
_refine_diff_density_max         0.779
_refine_diff_density_min         -0.517
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.010
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     251
_refine_ls_number_reflns         4078
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.010
_refine_ls_R_factor_all          0.0379
_refine_ls_R_factor_gt           0.0274
_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^)+(0.04P)^2^+0.22P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0667
_refine_ls_wR_factor_ref         0.0714
_reflns_number_gt                3384
_reflns_number_total             4078
_reflns_threshold_expression     >2\s(I)
_cod_data_source_file            hy2634.cif
_cod_data_source_block           I
_cod_database_code               2238635