Dichlorido[(1<i>R</i>,2<i>R</i>)-<i>N</i>-(pyridin-2-ylmethyl)cyclohexane-1,2-diamine-κ^3^<i>N</i>,<i>N</i>',<i>N</i>'']mercury(II)
Gao, Chuan-Zhu; Zhang, Xiu-Ying; Cheng, Lin; Acta Crystallographica Section E 68 (2012) m235–; doi:10.1107/S1600536812003340

data_2233970
_publ_section_title
;
 Dichlorido[(1<i>R</i>,2<i>R</i>)-<i>N</i>-(pyridin-2-ylmethyl)cyclohexane-1,2-diamine-\k^3^<i>N</i>,<i>N</i>',<i>N</i>'']mercury(II)
;
_journal_coeditor_code           RK2329
_journal_issue                   3
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              m235
_journal_paper_doi               10.1107/S1600536812003340
_journal_volume                  68
_journal_year                    2012
_chemical_formula_iupac          '[Hg Cl2 (C12 H19 N3)]'
_chemical_formula_moiety         'C12 H19 Cl2 Hg N3'
_chemical_formula_sum            'C12 H19 Cl2 Hg N3'
_chemical_formula_weight         476.79
_chemical_name_systematic
;
Dichlorido[(1<i>R</i>,2<i>R</i>)-<i>N</i>-(pyridin-2-ylmethyl)cyclohexane-
1,2-diamine-\k^3^<i>N</i>,<i>N</i>',<i>N</i>'']mercury(II)
;
_space_group_IT_number           19
_symmetry_cell_setting           orthorhombic
_symmetry_space_group_name_Hall  'P 2ac 2ab'
_symmetry_space_group_name_H-M   'P 21 21 21'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL97
_cell_angle_alpha                90.00
_cell_angle_beta                 90.00
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   8.5319(12)
_cell_length_b                   8.8244(12)
_cell_length_c                   19.688(3)
_cell_measurement_reflns_used    791
_cell_measurement_temperature    123(2)
_cell_measurement_theta_max      28.0
_cell_measurement_theta_min      2.43
_cell_volume                     1482.3(4)
_computing_cell_refinement       '<i>SMART</i> (Bruker, 2000)'
_computing_data_collection       '<i>SMART</i> (Bruker, 2000)'
_computing_data_reduction        '<i>SAINT-Plus</i> (Bruker, 2000)'
_computing_molecular_graphics    '<i>PLATON</i> (Spek, 2009)'
_computing_publication_material  '<i>SHELXTL</i>  (Sheldrick, 2008)'
_computing_structure_refinement  '<i>SHELXL97</i> (Sheldrick, 2008)'
_computing_structure_solution    '<i>SHELXTL</i>  (Sheldrick, 2008)'
_diffrn_ambient_temperature      123(2)
_diffrn_measured_fraction_theta_full 0.996
_diffrn_measured_fraction_theta_max 0.996
_diffrn_measurement_device_type  'Bruker SMART APEX CCD'
_diffrn_measurement_method       '\f and \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  0.0278
_diffrn_reflns_av_sigmaI/netI    0.0350
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_k_max       10
_diffrn_reflns_limit_k_min       -10
_diffrn_reflns_limit_l_max       24
_diffrn_reflns_limit_l_min       -24
_diffrn_reflns_number            11063
_diffrn_reflns_theta_full        25.99
_diffrn_reflns_theta_max         25.99
_diffrn_reflns_theta_min         2.07
_exptl_absorpt_coefficient_mu    10.731
_exptl_absorpt_correction_T_max  0.5653
_exptl_absorpt_correction_T_min  0.4806
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(<i>SADABS</i>; Bruker, 2000)'
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    2.136
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             904
_exptl_crystal_size_max          0.08
_exptl_crystal_size_mid          0.06
_exptl_crystal_size_min          0.06
_refine_diff_density_max         1.084
_refine_diff_density_min         -0.676
_refine_ls_abs_structure_details 'Flack (1983), with 1206 Friedel pairs'
_refine_ls_abs_structure_Flack   0.009(7)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.063
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     163
_refine_ls_number_reflns         2902
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.063
_refine_ls_R_factor_all          0.0215
_refine_ls_R_factor_gt           0.0206
_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^)+(0.0101P)^2^+0.1000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0445
_refine_ls_wR_factor_ref         0.0447
_reflns_number_gt                2796
_reflns_number_total             2902
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            rk2329.cif
_cod_data_source_block           I
_cod_database_code               2233970
_cod_database_fobs_code          2233970