Crystal structure of {2,6-bis-[(di-methyl-amino)-meth-yl]phenyl-κ<sup>3</sup><i>N</i>,<i>C</i><sup>1</sup>,<i>N</i>'}(bromido/chlorido)-mercury(II).
Gupta, Anand; Singh, Harkesh B.; Butcher, Ray J.; Acta crystallographica. Section E, Crystallographic communications 73 (2017) 1679–1682; doi:10.1107/S2056989017014682

data_2311479
_publ_section_title
;
 Crystal structure of
 {2,6-bis-[(di-methyl-amino)-meth-yl]phenyl-\k<sup>3</sup><i>N</i>,<i>C</i><sup>1</sup>,<i>N</i>'}(bromido/chlorido)-mercury(II).
;
_journal_coeditor_code           HG5496
_journal_issue                   'Pt 11'
_journal_name_full
'Acta crystallographica. Section E, Crystallographic communications'
_journal_page_first              1679
_journal_page_last               1682
_journal_paper_doi               10.1107/S2056989017014682
_journal_volume                  73
_journal_year                    2017
_chemical_formula_iupac
'[Hg Br0.30 Cl0.70 (C12 H19 N2)], [Hg Br0.24 Cl0.76 (C12 H19 N2)]'
_chemical_formula_moiety
;
C12 H19 Br0.30 Cl0.70 Hg N2, C12 H19 Br0.24 Cl0.76 Hg N2
;
_chemical_formula_sum            'C24 H38 Br0.54 Cl1.46 Hg2 N4'
_chemical_formula_weight         878.78
_chemical_name_systematic
;
{2,6-Bis[(dimethylamino)methyl]phenyl-\k^3^<i>N</i>,<i>C</i>^1^,<i>N</i>'}\
[bromido/chlorido(0.30/0.70)]mercury(II)--{2,6-bis[(dimethylamino)methyl]phenyl-
\k^3^<i>N</i>,<i>C</i>^1^,<i>N</i>'}[bromido/chlorido(0.24/0.76)]mercury(II)
(1/1)
;
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_Hall           '-P 2yn'
_space_group_name_H-M_alt        'P 1 21/n 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-2017/1
_cell_angle_alpha                90
_cell_angle_beta                 93.8563(15)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   9.51872(15)
_cell_length_b                   10.88545(17)
_cell_length_c                   27.8353(5)
_cell_measurement_reflns_used    6238
_cell_measurement_temperature    123(2)
_cell_measurement_theta_max      75.4852
_cell_measurement_theta_min      3.1799
_cell_volume                     2877.64(8)
_computing_cell_refinement
;
CrysAlis PRO (Agilent,(2012)
;
_computing_data_collection
;
CrysAlis PRO (Agilent,(2012)
;
_computing_data_reduction
;
CrysAlis PRO (Agilent,(2012)
;
_computing_molecular_graphics
;
SHELXTL (Sheldrick, 2008)
;
_computing_publication_material
;
SHELXTL (Sheldrick, 2008)
;
_computing_structure_refinement
;
SHELXL2017 (Sheldrick, 2015)
;
_computing_structure_solution
;
SHELXS97 (Sheldrick, 2008)
;
_diffrn_ambient_temperature      123(2)
_diffrn_detector_area_resol_mean 10.5081
_diffrn_measured_fraction_theta_full 0.996
_diffrn_measured_fraction_theta_max 0.966
_diffrn_measurement_device_type  'Agilent Xcalibur Ruby Gemini'
_diffrn_measurement_method       '\w scans'
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54184
_diffrn_reflns_av_R_equivalents  0.0454
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_l_max       22
_diffrn_reflns_limit_l_min       -34
_diffrn_reflns_number            11395
_diffrn_reflns_theta_full        67.500
_diffrn_reflns_theta_max         75.670
_diffrn_reflns_theta_min         3.183
_exptl_absorpt_coefficient_mu    21.124
_exptl_absorpt_correction_T_max  0.248
_exptl_absorpt_correction_T_min  0.033
_exptl_absorpt_correction_type   analytical
_exptl_absorpt_process_details
;
[CrysAlis PRO (Agilent, 2012), based on expressions derived by
Clark & Reid (1995)]
;
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    2.028
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       plate
_exptl_crystal_F_000             1654.7
_exptl_crystal_size_max          0.2869
_exptl_crystal_size_mid          0.2511
_exptl_crystal_size_min          0.0998
_refine_diff_density_max         1.280
_refine_diff_density_min         -1.656
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.056
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     317
_refine_ls_number_reflns         5778
_refine_ls_number_restraints     12
_refine_ls_restrained_S_all      1.055
_refine_ls_R_factor_all          0.0388
_refine_ls_R_factor_gt           0.0326
_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^)+(0.0257P)^2^] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0711
_refine_ls_wR_factor_ref         0.0747
_reflns_number_gt                5120
_reflns_number_total             5778
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            hg5496sup1.cif
_cod_data_source_block           I
_cod_original_sg_symbol_H-M      'P 21/n'
_cod_database_code               2311479
_shelx_hkl_checksum              14562
_shelx_res_checksum              4526