Di-μ-chlorido-bis(chlorido{2-[4-(dimethylamino)benzylideneamino]pyridine-κ<i>N</i>}mercury(II))
Qiang Wang; Daqi Wang; Acta Crystallographica Section E 63 (2007) m2074–m2074; doi:10.1107/S1600536807032047

data_2214584
_publ_section_title
Di-\m-chlorido-bis(chlorido{2-[4-(dimethylamino)benzylideneamino]pyridine-\k<i>N</i>}mercury(II))
_journal_coeditor_code           CI2406
_journal_issue                   8
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              m2074
_journal_page_last               m2074
_journal_paper_doi               10.1107/S1600536807032047
_journal_volume                  63
_journal_year                    2007
_chemical_formula_iupac          '[Hg2 Cl4 (C14 H15 N3)2]'
_chemical_formula_moiety         'C28 H30 Cl4 Hg2 N6'
_chemical_formula_sum            'C28 H30 Cl4 Hg2 N6'
_chemical_formula_weight         993.56
_chemical_name_systematic
;
Di-\m-Chlorido-bis({2-[4-(dimethylamino)benzylideneamino]pyridine-\k<i>N</i>}
chloridomercury(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
_audit_creation_method           SHELXL-97
_cell_angle_alpha                73.5970(10)
_cell_angle_beta                 79.807(2)
_cell_angle_gamma                79.619(2)
_cell_formula_units_Z            1
_cell_length_a                   8.9474(16)
_cell_length_b                   9.0853(17)
_cell_length_c                   10.202(2)
_cell_measurement_reflns_used    2345
_cell_measurement_temperature    298(2)
_cell_measurement_theta_max      27.938
_cell_measurement_theta_min      2.126
_cell_volume                     775.5(3)
_computing_cell_refinement       'SAINT (Siemens, 1996)'
_computing_data_collection       'SMART (Siemens, 1996)'
_computing_data_reduction        SAINT
_computing_molecular_graphics    'SHELXTL (Sheldrick, 1997b)'
_computing_publication_material  SHELXTL
_computing_structure_refinement  'SHELXL97 (Sheldrick, 1997a)'
_computing_structure_solution    'SHELXS97 (Sheldrick, 1997a)'
_diffrn_ambient_temperature      298(2)
_diffrn_measured_fraction_theta_full 0.969
_diffrn_measured_fraction_theta_max 0.969
_diffrn_measurement_device_type  'Siemens SMART CCD area-detector'
_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  0.0365
_diffrn_reflns_av_sigmaI/netI    0.0719
_diffrn_reflns_limit_h_max       7
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_k_max       10
_diffrn_reflns_limit_k_min       -10
_diffrn_reflns_limit_l_max       8
_diffrn_reflns_limit_l_min       -12
_diffrn_reflns_number            3911
_diffrn_reflns_theta_full        25.01
_diffrn_reflns_theta_max         25.01
_diffrn_reflns_theta_min         2.10
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    10.260
_exptl_absorpt_correction_T_max  0.1682
_exptl_absorpt_correction_T_min  0.1613
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(SADABS; Sheldrick, 1996)'
_exptl_crystal_colour            red-brown
_exptl_crystal_density_diffrn    2.127
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       Block
_exptl_crystal_F_000             468
_exptl_crystal_size_max          0.28
_exptl_crystal_size_mid          0.27
_exptl_crystal_size_min          0.27
_refine_diff_density_max         3.617
_refine_diff_density_min         -4.389
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.049
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     183
_refine_ls_number_reflns         2660
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.049
_refine_ls_R_factor_all          0.0787
_refine_ls_R_factor_gt           0.0695
_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^)+(0.095P)^2^+4.2002P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1963
_refine_ls_wR_factor_ref         0.2045
_reflns_number_gt                2239
_reflns_number_total             2660
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            ci2406.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_database_code               2214584
_cod_database_fobs_code          2214584