Crystal structure of (N1-benzyl-N1,N2,N2-trimethylethane-1,2-diamine-κ2N,N′)dichloridomercury(II)
Manjare, Sudesh T.; Singh, Harkesh B.; Butcher, Ray J.; Acta Crystallographica Section E Structure Reports Online 70 (2014) 118–; doi:10.1107/S1600536814017516

data_2239889
_publ_section_title
;
 Crystal structure of
 (N1-benzyl-N1,N2,N2-trimethylethane-1,2-diamine-\k2N,N&#x2032;)dichloridomercury(II)
;
_journal_coeditor_code           WM5031
_journal_issue                   9
_journal_name_full
'Acta Crystallographica Section E Structure Reports Online'
_journal_page_first              118
_journal_paper_doi               10.1107/S1600536814017516
_journal_volume                  70
_journal_year                    2014
_chemical_formula_iupac          '[Hg Cl2 (C12 H20 N2)]'
_chemical_formula_moiety         'C12 H20 Cl2 Hg N2'
_chemical_formula_sum            'C12 H20 Cl2 Hg N2'
_chemical_formula_weight         463.79
_chemical_name_systematic
(<i>N</i>^1^-Benzyl-<i>N</i>^1^,<i>N</i>^2^,<i>N</i>^2^-trimethylethane-1,2-diamine-\k^2^<i>N</i>,<i>N</i>')dichloridomercury(II)
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2yn'
_symmetry_space_group_name_H-M   'P 1 21/n 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                 104.324(4)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   9.0839(3)
_cell_length_b                   15.5367(6)
_cell_length_c                   11.3161(5)
_cell_measurement_reflns_used    1518
_cell_measurement_temperature    200(2)
_cell_measurement_theta_max      30.766
_cell_measurement_theta_min      5.304
_cell_volume                     1547.43(11)
_computing_cell_refinement
;
CrysAlis PRO (Agilent, 2014)
;
_computing_data_collection
;
CrysAlis PRO (Agilent, 2014)
;
_computing_data_reduction
;
CrysAlis PRO (Agilent, 2014)
;
_computing_molecular_graphics    'SHELXTL (Sheldrick, 2008)'
_computing_publication_material
'WinGX (Farrugia, 2012) and publCIF (Westrip, 2010)'
_computing_structure_refinement  'SHELXL97 (Sheldrick, 2008)'
_computing_structure_solution    'SHELXS97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      200(2)
_diffrn_detector_area_resol_mean 10.5081
_diffrn_measured_fraction_theta_full 0.990
_diffrn_measured_fraction_theta_max 0.908
_diffrn_measurement_device_type  'Agilent Xcalibur'
_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  0.0666
_diffrn_reflns_av_sigmaI/netI    0.0890
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_k_max       23
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_l_max       16
_diffrn_reflns_limit_l_min       -16
_diffrn_reflns_number            13173
_diffrn_reflns_theta_full        25.00
_diffrn_reflns_theta_max         32.59
_diffrn_reflns_theta_min         5.14
_exptl_absorpt_coefficient_mu    10.274
_exptl_absorpt_correction_T_max  0.339
_exptl_absorpt_correction_T_min  0.026
_exptl_absorpt_correction_type   analytical
_exptl_absorpt_process_details
;
[CrysAlis PRO (Agilent, 2014) using a multi-faceted crystal
model based on expressions derived by Clark & Reid (1995)]
;
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.991
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description
;
plate
;
_exptl_crystal_F_000             880
_exptl_crystal_size_max          0.79
_exptl_crystal_size_mid          0.23
_exptl_crystal_size_min          0.05
_refine_diff_density_max         1.536
_refine_diff_density_min         -1.610
_refine_ls_extinction_coef       0.00248(16)
_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   0.962
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     158
_refine_ls_number_reflns         5125
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      0.962
_refine_ls_R_factor_all          0.0906
_refine_ls_R_factor_gt           0.0439
_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^)+(0.0132P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0632
_refine_ls_wR_factor_ref         0.0737
_reflns_number_gt                3248
_reflns_number_total             5125
_reflns_threshold_expression     I>2sigma(I)
_cod_data_source_file            wm5031sup1.cf
_cod_data_source_block           3
_cod_original_cell_volume        1547.43(10)
_cod_original_sg_symbol_H-M      'P 21/n'
_cod_database_code               2239889
_cod_database_fobs_code          2239889