Di-μ-chlorido-bis{chlorido[2,3-dimethyl-<i>N</i>-(pyridin-2-ylmethylidene)aniline-κ^2^<i>N</i>,<i>N</i>']mercury(II)}
Hoseyni, Seyed Jalal; Talei Bavil Olyai, Mohamad Reza; Notash, Behrouz; Acta Crystallographica Section E 68 (2012) m1294–; doi:10.1107/S1600536812039050

data_2236349
_publ_section_title
;
 Di-\m-chlorido-bis{chlorido[2,3-dimethyl-<i>N</i>-(pyridin-2-ylmethylidene)aniline-\k^2^<i>N</i>,<i>N</i>']mercury(II)}
;
_journal_coeditor_code           HY2585
_journal_issue                   10
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              m1294
_journal_paper_doi               10.1107/S1600536812039050
_journal_volume                  68
_journal_year                    2012
_chemical_formula_iupac          '[Hg2 Cl4 (C14 H14 N2)2]'
_chemical_formula_moiety         'C28 H28 Cl4 Hg2 N4'
_chemical_formula_sum            'C28 H28 Cl4 Hg2 N4'
_chemical_formula_weight         963.52
_chemical_name_systematic
;
Di-\m-chlorido-bis{chlorido[2,3-dimethyl-<i>N</i>-(pyridin-2-
ylmethylidene)aniline-\k^2^<i>N</i>,<i>N</i>']mercury(II)}
;
_space_group_IT_number           15
_symmetry_cell_setting           monoclinic
_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-97
_cell_angle_alpha                90.00
_cell_angle_beta                 98.26(3)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   7.7989(16)
_cell_length_b                   26.525(5)
_cell_length_c                   15.098(3)
_cell_measurement_reflns_used    4164
_cell_measurement_temperature    298(2)
_cell_measurement_theta_max      29.22
_cell_measurement_theta_min      2.05
_cell_volume                     3090.9(11)
_computing_cell_refinement       'X-AREA (Stoe & Cie, 2002)'
_computing_data_collection       'X-AREA (Stoe & Cie, 2002)'
_computing_data_reduction        'X-RED (Stoe & Cie, 2002)'
_computing_molecular_graphics
'ORTEP-3 (Farrugia, 1997) and Mercury (Macrae <i>et al.</i>, 2006)'
_computing_publication_material  'WinGX (Farrugia, 1999)'
_computing_structure_refinement  'SHELXL97 (Sheldrick, 2008)'
_computing_structure_solution    'SHELXS97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      298(2)
_diffrn_detector_area_resol_mean '0.15 mm'
_diffrn_measured_fraction_theta_full 0.990
_diffrn_measured_fraction_theta_max 0.990
_diffrn_measurement_device_type  'Stoe IPDS-2T'
_diffrn_measurement_method       '\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  0.1180
_diffrn_reflns_av_sigmaI/netI    0.0804
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_k_max       35
_diffrn_reflns_limit_k_min       -36
_diffrn_reflns_limit_l_max       16
_diffrn_reflns_limit_l_min       -20
_diffrn_reflns_number            12121
_diffrn_reflns_theta_full        29.22
_diffrn_reflns_theta_max         29.22
_diffrn_reflns_theta_min         2.05
_exptl_absorpt_coefficient_mu    10.292
_exptl_absorpt_correction_T_max  0.210
_exptl_absorpt_correction_T_min  0.126
_exptl_absorpt_correction_type   numerical
_exptl_absorpt_process_details   '(X-SHAPE and X-RED; Stoe & Cie, 2002)'
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    2.071
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       column
_exptl_crystal_F_000             1808.0
_exptl_crystal_size_max          0.50
_exptl_crystal_size_mid          0.17
_exptl_crystal_size_min          0.15
_refine_diff_density_max         3.283
_refine_diff_density_min         -4.881
_refine_ls_extinction_coef       0.0012(2)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc^2^\l^3^/sin(2\q)]^-1/4^
_refine_ls_extinction_method     'SHELXL97 (Sheldrick, 2008)'
_refine_ls_goodness_of_fit_ref   1.109
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     175
_refine_ls_number_reflns         4164
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.109
_refine_ls_R_factor_all          0.1011
_refine_ls_R_factor_gt           0.0834
_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^)+(0.1219P)^2^] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1929
_refine_ls_wR_factor_ref         0.2062
_reflns_number_gt                3174
_reflns_number_total             4164
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            hy2585.cif
_cod_data_source_block           I
_cod_original_sg_symbol_H-M      'C 2/c'
_cod_database_code               2236349
_cod_database_fobs_code          2236349