μ-Chlorido-1:2κ^2^<i>Cl</i>:<i>Cl</i>-trichlorido-2κ^3^<i>Cl</i>-[tris(2-aminoethyl)amine-1κ^4^<i>N</i>,<i>N</i>',<i>N</i>'',<i>N</i>''']dimercury(II)
Da-Qi Wang; Qiang Wang; Jian-Min Dou; Acta Crystallographica Section E 63 (2007) m3162–m3163; doi:10.1107/S1600536807059983

data_2216641
_publ_section_title
\m-Chlorido-1:2\k^2^<i>Cl</i>:<i>Cl</i>-trichlorido-2\k^3^<i>Cl</i>-[tris(2-aminoethyl)amine-1\k^4^<i>N</i>,<i>N</i>',<i>N</i>'',<i>N</i>''']dimercury(II)
_journal_coeditor_code           LH2568
_journal_issue                   12
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              m3162
_journal_page_last               m3163
_journal_paper_doi               10.1107/S1600536807059983
_journal_volume                  63
_journal_year                    2007
_chemical_formula_iupac          '[Hg2 Cl4 (C6 H18 N4)]'
_chemical_formula_moiety         'C6 H18 Cl4 Hg2 N4'
_chemical_formula_sum            'C6 H18 Cl4 Hg2 N4'
_chemical_formula_weight         689.22
_chemical_name_systematic
;
\m-Chlorido-1:2\k^2^Cl-trichlorido-2\k^3^Cl-[tris(2-aminoethyl)amine-\
1\k^4^<i>N</i>,<i>N</i>',<i>N</i>'',<i>N</i>''']dimercury(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                 99.3950(10)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   10.4378(6)
_cell_length_b                   11.5537(8)
_cell_length_c                   13.1306(10)
_cell_measurement_reflns_used    3679
_cell_measurement_temperature    298(2)
_cell_measurement_theta_max      27.485
_cell_measurement_theta_min      2.362
_cell_volume                     1562.25(18)
_computing_cell_refinement       'SAINT (Siemens, 1996)'
_computing_data_collection       'SMART (Siemens, 1996)'
_computing_data_reduction        'SAINT (Siemens, 1996)'
_computing_molecular_graphics    'SHELXTL (Sheldrick, 1997b)'
_computing_publication_material  'SHELXTL (Sheldrick, 1997b)'
_computing_structure_refinement  'SHELXL97 (Sheldrick, 1997a)'
_computing_structure_solution    'SHELXS97 (Sheldrick, 1997a)'
_diffrn_ambient_temperature      298(2)
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measurement_device_type  'Siemens SMART CCD area-detector'
_diffrn_measurement_method       '\f and \w scans'
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0578
_diffrn_reflns_av_sigmaI/netI    0.0658
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_l_max       11
_diffrn_reflns_limit_l_min       -15
_diffrn_reflns_number            7516
_diffrn_reflns_theta_full        25.01
_diffrn_reflns_theta_max         25.01
_diffrn_reflns_theta_min         1.98
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    20.297
_exptl_absorpt_correction_T_max  0.1634
_exptl_absorpt_correction_T_min  0.1507
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(SADABS; Sheldrick, 1996)'
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    2.930
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             1240
_exptl_crystal_size_max          0.15
_exptl_crystal_size_mid          0.14
_exptl_crystal_size_min          0.14
_refine_diff_density_max         1.687
_refine_diff_density_min         -1.454
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.068
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     139
_refine_ls_number_reflns         2757
_refine_ls_number_restraints     1
_refine_ls_restrained_S_all      1.068
_refine_ls_R_factor_all          0.0496
_refine_ls_R_factor_gt           0.0384
_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^)+(0.0433P)^2^+0.6626P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0960
_refine_ls_wR_factor_ref         0.1027
_reflns_number_gt                2245
_reflns_number_total             2757
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            lh2568.cif
_cod_data_source_block           I
_cod_depositor_comments
;
The following automatic conversions were performed:
'_symmetry_cell_setting' value 'Monoclinic' changed to 'monoclinic'
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 'Monoclinic' changed to 'monoclinic'
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_sg_symbol_Hall     -P2ybc
_cod_original_sg_symbol_H-M      'P 21/c'
_cod_database_code               2216641
_cod_database_fobs_code          2216641