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_2241287
_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 (C15 H16 N2)]'
_chemical_formula_moiety         'C15 H16 Cl2 Hg N2'
_chemical_formula_sum            'C15 H16 Cl2 Hg N2'
_chemical_formula_weight         495.79
_chemical_melting_point          418
_chemical_name_systematic
(<i>S</i>)-(+)-Dichlorido[1-(4-methylphenyl)-<i>N</i>-(pyridin-2-ylmethylidene)ethylamine-\k^2^<i>N</i>,<i>N</i>']mercury(II)
_space_group_crystal_system      triclinic
_space_group_IT_number           1
_space_group_name_Hall           'P 1'
_space_group_name_H-M_alt        'P 1'
_symmetry_space_group_name_Hall  'P 1'
_symmetry_space_group_name_H-M   'P 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                94.597(4)
_cell_angle_beta                 103.178(4)
_cell_angle_gamma                94.222(3)
_cell_formula_units_Z            2
_cell_length_a                   7.6194(3)
_cell_length_b                   9.2982(4)
_cell_length_c                   12.2341(8)
_cell_measurement_reflns_used    4707
_cell_measurement_temperature    294.2(8)
_cell_measurement_theta_max      24.5690
_cell_measurement_theta_min      3.5570
_cell_volume                     837.43(8)
_computing_cell_refinement
;
CrysAlis PRO (Agilent, 2013)
;
_computing_data_collection
;
CrysAlis PRO (Agilent, 2013)
;
_computing_data_reduction
;
CrysAlis PRO (Agilent, 2013)
;
_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      294.2(8)
_diffrn_detector_area_resol_mean 10.5564
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'Agilent Xcalibur (Atlas, Gemini)'
_diffrn_measurement_method       '\w scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0456
_diffrn_reflns_limit_h_max       9
_diffrn_reflns_limit_h_min       -9
_diffrn_reflns_limit_k_max       11
_diffrn_reflns_limit_k_min       -11
_diffrn_reflns_limit_l_max       15
_diffrn_reflns_limit_l_min       -15
_diffrn_reflns_number            17266
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         26.369
_diffrn_reflns_theta_min         2.930
_exptl_absorpt_coefficient_mu    9.500
_exptl_absorpt_correction_T_max  0.467
_exptl_absorpt_correction_T_min  0.052
_exptl_absorpt_correction_type   analytical
_exptl_absorpt_process_details
;
(CrysAlis PRO; Agilent, 2013)
;
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.966
_exptl_crystal_description       plate
_exptl_crystal_F_000             468
_exptl_crystal_size_max          0.6669
_exptl_crystal_size_mid          0.3637
_exptl_crystal_size_min          0.1140
_refine_diff_density_max         1.069
_refine_diff_density_min         -1.060
_refine_ls_abs_structure_details
;
Flack <i>x</i> determined using 1903 quotients
[(<i>I</i>^+^)-(<i>I</i>^-^)]/[(<i>I</i>^+^)+(<i>I</i>^-^)]
(Parsons <i>et al.</i>,  2013).
;
_refine_ls_abs_structure_Flack   -0.006(12)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.981
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     365
_refine_ls_number_reflns         6767
_refine_ls_number_restraints     18
_refine_ls_restrained_S_all      0.980
_refine_ls_R_factor_all          0.0653
_refine_ls_R_factor_gt           0.0361
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0149P)^2^] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0504
_refine_ls_wR_factor_ref         0.0586
_reflns_number_gt                5013
_reflns_number_total             6767
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            rz5175sup1.cif
_cod_data_source_block           II
_cod_original_cell_volume        837.43(7)
_cod_database_code               2241287
_shelx_hkl_checksum              60060
_shelx_res_checksum              98238
_cod_database_fobs_code 2241287