Bis{μ-2,5-bis[4-(2-pyridylmethylamino)phenyl]-1,3,4-oxadiazole}bis[dichloridomercury(II)]
Liu, Li-Li; Hou, Gui-Ge; Ma, Jian-Ping; Huang, Ru-Qi; Dong, Yu-Bin; Acta Crystallographica Section E 64 (2008) m555–; doi:10.1107/S1600536808006788

data_2218026
_publ_section_title
Bis{\m-2,5-bis[4-(2-pyridylmethylamino)phenyl]-1,3,4-oxadiazole}bis[dichloridomercury(II)]
_journal_coeditor_code           XU2406
_journal_issue                   4
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              m555
_journal_paper_doi               10.1107/S1600536808006788
_journal_volume                  64
_journal_year                    2008
_chemical_formula_iupac          '[Hg2 Cl4 (C26 H22 N6 O)2]'
_chemical_formula_moiety         'C52 H44 Cl4 Hg2 N12 O2'
_chemical_formula_sum            'C52 H44 Cl4 Hg2 N12 O2'
_chemical_formula_weight         1411.98
_chemical_name_systematic
;
Bis{\m-2,5-bis[4-(2-pyridylmethylamino)phenyl]-1,3,4-
oxadiazole}bis[dichloridomercury(II)]
;
_space_group_IT_number           2
_symmetry_cell_setting           triclinic
_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                83.773(3)
_cell_angle_beta                 80.001(3)
_cell_angle_gamma                67.671(2)
_cell_formula_units_Z            1
_cell_length_a                   8.5426(19)
_cell_length_b                   9.945(2)
_cell_length_c                   16.533(4)
_cell_measurement_reflns_used    2786
_cell_measurement_temperature    298(2)
_cell_measurement_theta_max      25.581
_cell_measurement_theta_min      2.494
_cell_volume                     1278.1(5)
_computing_cell_refinement       'SAINT (Bruker, 2000)'
_computing_data_collection       'SMART (Bruker, 2000)'
_computing_data_reduction        'SAINT (Bruker, 2000)'
_computing_molecular_graphics    'SHELXTL (Sheldrick, 2008)'
_computing_publication_material  'SHELXTL (Sheldrick, 2008)'
_computing_structure_refinement  'SHELXTL (Sheldrick, 2008)'
_computing_structure_solution    'SHELXTL (Sheldrick, 2008)'
_diffrn_ambient_temperature      298(2)
_diffrn_measured_fraction_theta_full 0.978
_diffrn_measured_fraction_theta_max 0.978
_diffrn_measurement_device_type  'Bruker SMART APEX CCD'
_diffrn_measurement_method       '\f and \w'
_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  0.0226
_diffrn_reflns_av_sigmaI/netI    0.0508
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_k_max       11
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_l_max       12
_diffrn_reflns_limit_l_min       -20
_diffrn_reflns_number            6681
_diffrn_reflns_theta_full        25.50
_diffrn_reflns_theta_max         25.50
_diffrn_reflns_theta_min         1.25
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    6.262
_exptl_absorpt_correction_T_max  0.153
_exptl_absorpt_correction_T_min  0.113
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(SADABS; Sheldrick, 2002)'
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.834
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             684
_exptl_crystal_size_max          0.40
_exptl_crystal_size_mid          0.40
_exptl_crystal_size_min          0.30
_refine_diff_density_max         2.204
_refine_diff_density_min         -0.842
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.039
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     325
_refine_ls_number_reflns         4652
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.039
_refine_ls_R_factor_all          0.0553
_refine_ls_R_factor_gt           0.0440
_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^)+(0.0677P)^2^+1.1058P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1069
_refine_ls_wR_factor_ref         0.1177
_reflns_number_gt                3878
_reflns_number_total             4652
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            xu2406.cif
_cod_data_source_block           I
_cod_depositor_comments
;
The following automatic conversions were performed:
'_symmetry_cell_setting' value 'Triclinic' changed to 'triclinic'
according to '/home/saulius/struct/CIF-dictionaries/cif_core.dic'
dictionary named 'cif_core.dic' version 2.4.1 from 2010-06-29.

Automatic conversion script
Id: cif_fix_enum 1527 2010-12-29 10:47:43Z saulius 

The following automatic conversions were performed:

'_symmetry_cell_setting' value 'Triclinic' changed to 'triclinic'
according to /home/saulius/struct/CIF-dictionaries/cif_core.dic
dictionary named 'cif_core.dic' version 2.4.1 from 2010-06-29.

Automatic conversion script
Id: cif_fix_values 1715 2011-07-08 13:25:40Z adriana 
;
_cod_original_cell_volume        1278.2(5)
_cod_database_code               2218026
_cod_database_fobs_code          2218026