Dichlorido[<i>N</i>,<i>N</i>-diethyl-<i>N</i>'-(2-pyridylmethylene)ethane-1,2-diamine]mercury(II)
Kim, Young-Inn; Seo, Hoe-Joo; Kim, Ji-Hoon; Lee, You-Soon; Kang, Sung Kwon; Acta Crystallographica Section E 66 (2010) m124–; doi:10.1107/S1600536810000103

data_2225122
_publ_section_title
Dichlorido[<i>N</i>,<i>N</i>-diethyl-<i>N</i>'-(2-pyridylmethylene)ethane-1,2-diamine]mercury(II)
_journal_coeditor_code           TK2606
_journal_issue                   2
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              m124
_journal_paper_doi               10.1107/S1600536810000103
_journal_volume                  66
_journal_year                    2010
_chemical_formula_iupac          '[Hg Cl2 (C12 H19 N3)]'
_chemical_formula_moiety         'C12 H19 Cl2 Hg1 N3'
_chemical_formula_sum            'C12 H19 Cl2 Hg N3'
_chemical_formula_weight         476.79
_chemical_name_systematic
;Dichlorido[<i>N</i>,<i>N</i>-diethyl-<i>N</i>'-(2-pyridylmethylene)ethane-1,2-
diamine]mercury(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'
_audit_creation_method           'WinGX routine CIF_UPDATE'
_cell_angle_alpha                90
_cell_angle_beta                 101.630(5)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   8.0028(5)
_cell_length_b                   16.6507(9)
_cell_length_c                   12.4541(8)
_cell_measurement_reflns_used    5949
_cell_measurement_temperature    295(2)
_cell_measurement_theta_max      26.4
_cell_measurement_theta_min      2.5
_cell_volume                     1625.47(17)
_computing_cell_refinement       'SAINT (Bruker, 2002)'
_computing_data_collection       'SMART (Bruker, 2002)'
_computing_data_reduction        'SAINT (Bruker, 2002)'
_computing_molecular_graphics    'ORTEP-3 for Windows (Farrugia, 1997)'
_computing_publication_material  'WinGX (Farrugia, 1999)'
_computing_structure_refinement  'SHELXL97 (Sheldrick, 2008)'
_computing_structure_solution    'SHELXS97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      295(2)
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measurement_device_type  'Bruker SMART CCD area-detector'
_diffrn_measurement_method       '\f and \w scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.029
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_k_max       22
_diffrn_reflns_limit_k_min       -22
_diffrn_reflns_limit_l_max       16
_diffrn_reflns_limit_l_min       -14
_diffrn_reflns_number            17026
_diffrn_reflns_theta_full        28.3
_diffrn_reflns_theta_max         28.3
_diffrn_reflns_theta_min         2.1
_exptl_absorpt_coefficient_mu    9.785
_exptl_absorpt_correction_T_max  0.102
_exptl_absorpt_correction_T_min  0.085
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(SADABS; Bruker, 2002)'
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.948
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       Block
_exptl_crystal_F_000             904
_exptl_crystal_size_max          0.27
_exptl_crystal_size_mid          0.24
_exptl_crystal_size_min          0.23
_refine_diff_density_max         0.708
_refine_diff_density_min         -0.92
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.04
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     163
_refine_ls_number_reflns         4039
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.04
_refine_ls_R_factor_gt           0.026
_refine_ls_shift/su_max          0.001
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.026P)^2^+0.5659P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_ref         0.059
_reflns_number_gt                3124
_reflns_number_total             4039
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            tk2606.cif
_cod_data_source_block           I
_cod_original_sg_symbol_H-M      'P 21/n'
_cod_original_formula_sum        'C12 H19 Cl2 Hg1 N3'
_cod_database_code               2225122
_cod_database_fobs_code          2225122