#------------------------------------------------------------------------------
#$Date: 2021-12-16 13:43:25 +0200 (Thu, 16 Dec 2021) $
#$Revision: 271475 $
#$URL: file:///home/coder/svn-repositories/cod/cif/4/32/77/4327747.cif $
#------------------------------------------------------------------------------
#
# This file is available in the Crystallography Open Database (COD),
# http://www.crystallography.net/
#
# All data on this site have been placed in the public domain by the
# contributors.
#
data_4327747
loop_
_publ_author_name
'Bert Mallick'
'Andreas Metlen'
'Mark Nieuwenhuyzen'
'Robin D. Rogers'
'Anja-Verena Mudring'
_publ_section_title
;
 Mercuric Ionic Liquids: [Cnmim][HgX3], Where n = 3, 4 and X = Cl, Br
;
_journal_name_full               'Inorganic Chemistry'
_journal_page_first              193
_journal_page_last               200
_journal_paper_doi               10.1021/ic201415d
_journal_volume                  51
_journal_year                    2012
_chemical_formula_sum            'C14 H26 Br6 Hg2 N4'
_chemical_formula_weight         1131.03
_chemical_name_common            '[C3mim][HgBr3]'
_chemical_name_systematic
;
 1-propyl-3-methylimidazolium trisbromidomercurate(II)
;
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2ybc'
_symmetry_space_group_name_H-M   'P 1 21/c 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                90.00
_cell_angle_beta                 122.472(7)
_cell_angle_gamma                90.00
_cell_formula_units_Z            2
_cell_length_a                   10.2043(10)
_cell_length_b                   10.7332(13)
_cell_length_c                   14.5796(16)
_cell_measurement_temperature    170(2)
_cell_volume                     1347.2(3)
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_diffrn_ambient_temperature      170(2)
_diffrn_measured_fraction_theta_full 0.971
_diffrn_measured_fraction_theta_max 0.971
_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  0.0544
_diffrn_reflns_av_sigmaI/netI    0.0508
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_l_max       17
_diffrn_reflns_limit_l_min       -17
_diffrn_reflns_number            8716
_diffrn_reflns_theta_full        24.99
_diffrn_reflns_theta_max         24.99
_diffrn_reflns_theta_min         2.52
_exptl_absorpt_coefficient_mu    20.288
_exptl_absorpt_correction_T_max  0.131
_exptl_absorpt_correction_T_min  0.011
_exptl_absorpt_correction_type   numerical
_exptl_absorpt_process_details   'Stoe X-Shape'
_exptl_crystal_density_diffrn    2.788
_exptl_crystal_F_000             1016
_exptl_crystal_size_max          0.3
_exptl_crystal_size_mid          0.2
_exptl_crystal_size_min          0.1
_refine_diff_density_max         0.712
_refine_diff_density_min         -0.840
_refine_diff_density_rms         0.128
_refine_ls_extinction_coef       0.00048(7)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc²λ³/sin(2θ)]^-1/4^
_refine_ls_extinction_method     SHELXL
_refine_ls_goodness_of_fit_ref   0.857
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     121
_refine_ls_number_reflns         2308
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      0.857
_refine_ls_R_factor_all          0.0440
_refine_ls_R_factor_gt           0.0252
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.0155P)²+0.0000P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0428
_refine_ls_wR_factor_ref         0.0453
_reflns_number_gt                1709
_reflns_number_total             2308
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ic201415d_si_002_3.cif
_cod_data_source_block           3
_cod_depositor_comments
;

2021-12-16
Z value and formula fixed to values more according to usual
chemical conventions.                 miguel
;
_cod_original_formula_sum            'C28 H52 Br12 Hg4 N8'
_cod_original_formula_weight         2262.06
_cod_original_formula_units_Z            1
_cod_database_code               4327747
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -y-1/2, z-1/2'
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
N1 N 0.5964(7) -0.3397(5) -0.3006(4) 0.0298(12) Uani 1 1 d .
N2 N 0.7847(7) -0.4717(5) -0.2444(4) 0.0339(13) Uani 1 1 d .
C1 C 0.3510(9) -0.0498(6) -0.4348(6) 0.0427(18) Uani 1 1 d .
H1A H 0.4087 0.0085 -0.3766 0.064 Uiso 1 1 calc R
H1B H 0.2625 -0.0786 -0.4341 0.064 Uiso 1 1 calc R
H1C H 0.3167 -0.0097 -0.5030 0.064 Uiso 1 1 calc R
C2 C 0.4537(8) -0.1593(6) -0.4203(5) 0.0337(16) Uani 1 1 d .
H2A H 0.3957 -0.2176 -0.4796 0.040 Uiso 1 1 calc R
H2B H 0.5419 -0.1303 -0.4226 0.040 Uiso 1 1 calc R
C3 C 0.5106(9) -0.2245(6) -0.3136(5) 0.0355(16) Uani 1 1 d .
H3A H 0.5775 -0.1681 -0.2546 0.043 Uiso 1 1 calc R
H3B H 0.4222 -0.2440 -0.3082 0.043 Uiso 1 1 calc R
C4 C 0.5331(8) -0.4484(6) -0.3575(5) 0.0333(15) Uani 1 1 d .
H4 H 0.4291 -0.4625 -0.4103 0.040 Uiso 1 1 calc R
C5 C 0.6509(9) -0.5306(6) -0.3221(5) 0.0344(16) Uani 1 1 d .
H5 H 0.6429 -0.6123 -0.3459 0.041 Uiso 1 1 calc R
C6 C 0.7468(9) -0.3564(6) -0.2340(5) 0.0352(16) Uani 1 1 d .
H6 H 0.8162 -0.2966 -0.1868 0.042 Uiso 1 1 calc R
C7 C 0.9397(10) -0.5265(8) -0.1790(6) 0.049(2) Uani 1 1 d .
H7A H 1.0152 -0.4615 -0.1430 0.074 Uiso 1 1 calc R
H7B H 0.9624 -0.5725 -0.2254 0.074 Uiso 1 1 calc R
H7C H 0.9434 -0.5816 -0.1258 0.074 Uiso 1 1 calc R
Hg1 Hg -0.00180(4) -0.38983(3) -0.40261(2) 0.04050(10) Uani 1 1 d .
Br1 Br -0.08216(8) -0.64155(5) -0.44431(5) 0.03509(17) Uani 1 1 d .
Br2 Br -0.25875(9) -0.28425(6) -0.48975(6) 0.04076(18) Uani 1 1 d .
Br3 Br 0.25281(9) -0.38624(8) -0.22580(5) 0.04697(19) Uani 1 1 d .
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Br Br -0.2901 2.4595 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Hg Hg -2.3894 9.2266 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_3
C6 N1 C4 108.3(5) .
C6 N1 C3 126.1(6) .
C4 N1 C3 125.6(6) .
C6 N2 C5 107.6(6) .
C6 N2 C7 125.4(7) .
C5 N2 C7 126.9(6) .
C2 C1 H1A 109.5 .
C2 C1 H1B 109.5 .
H1A C1 H1B 109.5 .
C2 C1 H1C 109.5 .
H1A C1 H1C 109.5 .
H1B C1 H1C 109.5 .
C3 C2 C1 111.0(5) .
C3 C2 H2A 109.4 .
C1 C2 H2A 109.4 .
C3 C2 H2B 109.4 .
C1 C2 H2B 109.4 .
H2A C2 H2B 108.0 .
N1 C3 C2 113.4(5) .
N1 C3 H3A 108.9 .
C2 C3 H3A 108.9 .
N1 C3 H3B 108.9 .
C2 C3 H3B 108.9 .
H3A C3 H3B 107.7 .
C5 C4 N1 106.9(6) .
C5 C4 H4 126.6 .
N1 C4 H4 126.6 .
C4 C5 N2 107.5(6) .
C4 C5 H5 126.2 .
N2 C5 H5 126.2 .
N1 C6 N2 109.8(6) .
N1 C6 H6 125.1 .
N2 C6 H6 125.1 .
N2 C7 H7A 109.5 .
N2 C7 H7B 109.5 .
H7A C7 H7B 109.5 .
N2 C7 H7C 109.5 .
H7A C7 H7C 109.5 .
H7B C7 H7C 109.5 .
Br2 Hg1 Br3 138.48(3) .
Br2 Hg1 Br1 102.91(3) .
Br3 Hg1 Br1 105.15(3) .
Br2 Hg1 Br1 103.12(2) 3_544
Br3 Hg1 Br1 103.11(3) 3_544
Br1 Hg1 Br1 97.021(18) 3_544
Hg1 Br1 Hg1 82.979(18) 3_544
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
N1 C6 1.316(9) .
N1 C4 1.375(8) .
N1 C3 1.468(8) .
N2 C6 1.329(8) .
N2 C5 1.373(9) .
N2 C7 1.462(10) .
C1 C2 1.511(9) .
C1 H1A 0.9600 .
C1 H1B 0.9600 .
C1 H1C 0.9600 .
C2 C3 1.509(8) .
C2 H2A 0.9700 .
C2 H2B 0.9700 .
C3 H3A 0.9700 .
C3 H3B 0.9700 .
C4 C5 1.351(10) .
C4 H4 0.9300 .
C5 H5 0.9300 .
C6 H6 0.9300 .
C7 H7A 0.9600 .
C7 H7B 0.9600 .
C7 H7C 0.9600 .
Hg1 Br2 2.4892(8) .
Hg1 Br3 2.4911(8) .
Hg1 Br1 2.7939(8) .
Hg1 Br1 2.8076(7) 3_544
Br1 Hg1 2.8076(7) 3_544
