Di-μ-chlorido-bis{chlorido[4-nitro-<i>N</i>-(pyridin-2-ylmethylidene-κ<i>N</i>)aniline-κ<i>N</i>]mercury(II)}
Salehzadeh, Sadegh; Dehghanpour, Saeed; Khalaj, Mehdi; Rahimishakiba, Mohammad; Acta Crystallographica Section E 67 (2011) m327–; doi:10.1107/S1600536811004703

data_2229388
_publ_section_title
;
 Di-\m-chlorido-bis{chlorido[4-nitro-<i>N</i>-(pyridin-2-ylmethylidene-\k<i>N</i>)aniline-\k<i>N</i>]mercury(II)}
;
_journal_coeditor_code           GK2347
_journal_issue                   3
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              m327
_journal_paper_doi               10.1107/S1600536811004703
_journal_volume                  67
_journal_year                    2011
_chemical_formula_iupac          '[Hg2 Cl4 (C12 H9 N3 O2)2]'
_chemical_formula_moiety         'C24 H18 Cl4 Hg2 N6 O4'
_chemical_formula_sum            'C24 H18 Cl4 Hg2 N6 O4'
_chemical_formula_weight         997.42
_chemical_name_systematic
;
Di-\m-chlorido-bis{chlorido[4-nitro-<i>N</i>-(pyridin-2-ylmethylidene-
\k<i>N</i>)aniline-\k<i>N</i>]mercury(II)}
;
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2ybc'
_symmetry_space_group_name_H-M   'P 1 21/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                 98.155(2)
_cell_angle_gamma                90.00
_cell_formula_units_Z            2
_cell_length_a                   8.9731(2)
_cell_length_b                   7.8439(3)
_cell_length_c                   20.1403(7)
_cell_measurement_reflns_used    6448
_cell_measurement_temperature    150.0(10)
_cell_measurement_theta_max      27.5
_cell_measurement_theta_min      2.6
_cell_volume                     1403.22(8)
_computing_cell_refinement       'DENZO-SMN (Otwinowski & Minor, 1997)'
_computing_data_collection       'COLLECT (Nonius, 2002)'
_computing_data_reduction        'DENZO-SMN (Otwinowski & Minor, 1997)'
_computing_molecular_graphics    'PLATON (Spek, 2009)'
_computing_publication_material  'SHELXTL (Sheldrick, 2008)'
_computing_structure_refinement  'SHELXTL (Sheldrick, 2008)'
_computing_structure_solution    'SIR92 (Altomare <i>et al.</i>, 1994)'
_diffrn_ambient_temperature      150.0(10)
_diffrn_detector_area_resol_mean 9
_diffrn_measured_fraction_theta_full 0.997
_diffrn_measured_fraction_theta_max 0.984
_diffrn_measurement_device_type  'Nonius KappaCCD'
_diffrn_measurement_method       '\f scans and \w scans with \k offsets'
_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  0.0552
_diffrn_reflns_av_sigmaI/netI    0.0426
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_k_max       10
_diffrn_reflns_limit_k_min       -9
_diffrn_reflns_limit_l_max       26
_diffrn_reflns_limit_l_min       -25
_diffrn_reflns_number            11428
_diffrn_reflns_theta_full        25.24
_diffrn_reflns_theta_max         27.56
_diffrn_reflns_theta_min         2.79
_exptl_absorpt_coefficient_mu    11.352
_exptl_absorpt_correction_T_max  0.222
_exptl_absorpt_correction_T_min  0.115
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
(SORTAV; Blessing, 1995)
;
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    2.361
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             928
_exptl_crystal_size_max          0.18
_exptl_crystal_size_mid          0.16
_exptl_crystal_size_min          0.14
_refine_diff_density_max         0.936
_refine_diff_density_min         -1.558
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.058
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     181
_refine_ls_number_reflns         3197
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.058
_refine_ls_R_factor_all          0.0399
_refine_ls_R_factor_gt           0.0283
_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^)+(0.0234P)^2^+1.6835P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0591
_refine_ls_wR_factor_ref         0.0637
_reflns_number_gt                2639
_reflns_number_total             3197
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            gk2347.cif
_cod_data_source_block           I
_cod_original_sg_symbol_H-M      'P 21/c'
_cod_database_code               2229388
_cod_database_fobs_code          2229388