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_2241288
_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 (C16 H22 N2)]'
_chemical_formula_moiety         'C16 H22 Cl2 Hg N2'
_chemical_formula_sum            'C16 H22 Cl2 Hg N2'
_chemical_formula_weight         513.84
_chemical_melting_point          487
_chemical_name_systematic
(1<i>S</i>,2<i>S</i>,3<i>S</i>,5<i>R</i>)-(+)-Dichlorido[<i>N</i>-(pyridin-2-ylmethylidene)isopinocampheylamine-\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                 97.459(14)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   10.216(3)
_cell_length_b                   7.392(2)
_cell_length_c                   23.352(6)
_cell_measurement_reflns_used    72
_cell_measurement_temperature    298.0(10)
_cell_measurement_theta_max      12.45
_cell_measurement_theta_min      4.91
_cell_volume                     1748.5(8)
_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 0.996
_diffrn_measured_fraction_theta_max 0.994
_diffrn_measurement_device_type  'Bruker P4'
_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  0.0445
_diffrn_reflns_limit_h_max       9
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_k_max       9
_diffrn_reflns_limit_k_min       -9
_diffrn_reflns_limit_l_max       29
_diffrn_reflns_limit_l_min       -29
_diffrn_reflns_number            9195
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         26.239
_diffrn_reflns_theta_min         1.759
_diffrn_standards_decay_%        5
_diffrn_standards_interval_count 97
_diffrn_standards_number         3
_exptl_absorpt_coefficient_mu    9.103
_exptl_absorpt_correction_T_max  0.4047
_exptl_absorpt_correction_T_min  0.0746
_exptl_absorpt_correction_type   refdelf
_exptl_absorpt_process_details
;
(Walker & Stuart, 1983)
;
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.952
_exptl_crystal_description       Irregular
_exptl_crystal_F_000             984
_exptl_crystal_size_max          0.4
_exptl_crystal_size_mid          0.2
_exptl_crystal_size_min          0.1
_refine_diff_density_max         1.839
_refine_diff_density_min         -1.764
_refine_ls_abs_structure_details
;
Flack <i>x</i> determined using 1701 quotients
[(<i>I</i>^+^)-(<i>I</i>^-^)]/[(<i>I</i>^+^)+(<i>I</i>^-^)]
(Parsons <i>et al.</i>,  2013)
;
_refine_ls_abs_structure_Flack   -0.05(2)
_refine_ls_extinction_coef       0.0014(4)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc^2^\l^3^/sin(2\q)]^-1/4^
_refine_ls_extinction_method
;
SHELXL2014 (Sheldrick, 2015)
;
_refine_ls_goodness_of_fit_ref   1.109
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     386
_refine_ls_number_reflns         6573
_refine_ls_number_restraints     1
_refine_ls_restrained_S_all      1.109
_refine_ls_R_factor_all          0.0911
_refine_ls_R_factor_gt           0.0573
_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^)+(0.0554P)^2^+18.0971P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1365
_refine_ls_wR_factor_ref         0.1663
_reflns_number_gt                4910
_reflns_number_total             6573
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            rz5175sup1.cif
_cod_data_source_block           III
_cod_original_cell_volume        1748.6(8)
_cod_database_code               2241288
_shelx_hkl_checksum              2243
_shelx_res_checksum              54998
_cod_database_fobs_code 2241288