Crystal structures of three mercury(II) complexes [HgCl~2~<i>L</i>] where <i>L</i> is a bidentate chiral imine ligand
Hernández, Guadalupe; Bernès, Sylvain; Portillo, Oscar; Ruíz, Alejandro; Moreno, Gloria E.; Gutiérrez, René; Acta Crystallographica Section E 71 (2015) 1462–1466; doi:10.1107/S2056989015020368

data_2241286
_publ_section_title
;
 Crystal structures of three mercury(II) complexes [HgCl~2~<i>L</i>] where
 <i>L</i> is a bidentate chiral imine ligand
;
_journal_coeditor_code           RZ5175
_journal_issue                   12
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              1462
_journal_page_last               1466
_journal_paper_doi               10.1107/S2056989015020368
_journal_volume                  71
_journal_year                    2015
_chemical_formula_iupac          '[Hg Cl2 (C14 H14 N2)]'
_chemical_formula_moiety         'C14 H14 Cl2 Hg N2'
_chemical_formula_sum            'C14 H14 Cl2 Hg N2'
_chemical_formula_weight         481.76
_chemical_melting_point          412
_chemical_name_systematic
(<i>S</i>)-(+)-Dichlorido[1-phenyl-<i>N</i>-(pyridin-2-ylmethylidene)ethylamine-\k^2^<i>N</i>,<i>N</i>']mercury(II)
_space_group_crystal_system      monoclinic
_space_group_IT_number           4
_space_group_name_Hall           'P 2yb'
_space_group_name_H-M_alt        'P 1 21 1'
_symmetry_space_group_name_Hall  'P 2yb'
_symmetry_space_group_name_H-M   'P 1 21 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-2014/7
_cell_angle_alpha                90
_cell_angle_beta                 90.486(15)
_cell_angle_gamma                90
_cell_formula_units_Z            8
_cell_length_a                   7.5335(12)
_cell_length_b                   43.246(6)
_cell_length_c                   9.3069(11)
_cell_measurement_reflns_used    80
_cell_measurement_temperature    298.0(10)
_cell_measurement_theta_max      12.43
_cell_measurement_theta_min      4.65
_cell_volume                     3032.0(7)
_computing_cell_refinement
;
XSCANS (Fait, 1996)
;
_computing_data_collection
;
XSCANS (Fait, 1996)
;
_computing_data_reduction
;
XSCANS (Fait, 1996)
;
_computing_molecular_graphics
;
Mercury (Macrae <i>et al.</i>,  2008)
;
_computing_publication_material
;
SHELXL2014/7 (Sheldrick, 2015)
;
_computing_structure_refinement
;
SHELXL2014/7 (Sheldrick, 2015)
;
_computing_structure_solution
;
SHELXS2014/7 (Sheldrick, 2008)
;
_diffrn_ambient_temperature      298.0(10)
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measurement_device_type  'Bruker P4'
_diffrn_measurement_method       '\w scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0487
_diffrn_reflns_limit_h_max       8
_diffrn_reflns_limit_h_min       -8
_diffrn_reflns_limit_k_max       39
_diffrn_reflns_limit_k_min       -51
_diffrn_reflns_limit_l_max       11
_diffrn_reflns_limit_l_min       -11
_diffrn_reflns_number            11312
_diffrn_reflns_theta_full        24.998
_diffrn_reflns_theta_max         24.998
_diffrn_reflns_theta_min         2.188
_diffrn_standards_decay_%        1.5
_diffrn_standards_interval_count 97
_diffrn_standards_number         3
_exptl_absorpt_coefficient_mu    10.492
_exptl_absorpt_correction_T_max  0.431
_exptl_absorpt_correction_T_min  0.205
_exptl_absorpt_correction_type   psi-scan
_exptl_absorpt_process_details
;
(XSCANS; Fait, 1996)
;
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    2.111
_exptl_crystal_description       Plate
_exptl_crystal_F_000             1808
_exptl_crystal_size_max          0.50
_exptl_crystal_size_mid          0.18
_exptl_crystal_size_min          0.08
_refine_diff_density_max         0.994
_refine_diff_density_min         -2.168
_refine_ls_abs_structure_details
;
Classical Flack method preferred over Parsons because s.u. lower;
497 Friedel pairs measured.
;
_refine_ls_abs_structure_Flack   -0.011(10)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.055
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_constraints    0
_refine_ls_number_parameters     689
_refine_ls_number_reflns         5884
_refine_ls_number_restraints     1
_refine_ls_restrained_S_all      1.055
_refine_ls_R_factor_all          0.0536
_refine_ls_R_factor_gt           0.0416
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0612P)^2^] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0933
_refine_ls_wR_factor_ref         0.1008
_reflns_number_gt                4961
_reflns_number_total             5884
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            rz5175sup1.cif
_cod_data_source_block           I
_cod_database_code               2241286
_shelx_hkl_checksum              26543
_shelx_res_checksum              28248
_cod_database_fobs_code 2241286