#------------------------------------------------------------------------------
#$Date: 2016-02-21 01:03:34 +0100 (dom 21 de feb de 2016) $
#$Revision: 176798 $
#$URL: svn://www.crystallography.net/cod/cif/2/23/44/2234424.cif $
#------------------------------------------------------------------------------
#
# This file is available in the Crystallography Open Database (COD),
# http://www.crystallography.net/. The original data for this entry
# were provided by IUCr Journals, http://journals.iucr.org/.
#
# The file may be used within the scientific community so long as
# proper attribution is given to the journal article from which the
# data were obtained.
#
data_2234424
loop_
_publ_author_name
'Meyer-Wegner, Frank'
'Lerner, Hans-Wolfram'
'Sinke, Tanja'
'Bolte, Michael'
_publ_section_title
;
 Bromido(2,4,6-trimethylphenyl)mercury(II)
;
_journal_coeditor_code           TK5065
_journal_issue                   4
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              m424
_journal_paper_doi               10.1107/S1600536812010392
_journal_volume                  68
_journal_year                    2012
_chemical_formula_iupac          '[Hg Br (C9 H11)]'
_chemical_formula_moiety         'C9 H11 Br Hg'
_chemical_formula_sum            'C9 H11 Br Hg'
_chemical_formula_weight         399.68
_chemical_name_systematic
;
Bromido(2,4,6-trimethylphenyl)mercury(II)
;
_space_group_IT_number           15
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-C 2yc'
_symmetry_space_group_name_H-M   'C 1 2/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                 126.912(5)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   10.0459(8)
_cell_length_b                   15.3072(13)
_cell_length_c                   8.1517(7)
_cell_measurement_reflns_used    8005
_cell_measurement_temperature    173(2)
_cell_measurement_theta_max      25.9
_cell_measurement_theta_min      4.1
_cell_volume                     1002.27(16)
_computing_cell_refinement       'X-AREA (Stoe & Cie, 2001)'
_computing_data_collection       'X-AREA (Stoe & Cie, 2001)'
_computing_data_reduction        'X-RED32 (Stoe & Cie, 2001)'
_computing_molecular_graphics    'XP (Sheldrick, 2008)'
_computing_publication_material  'SHELXL97 (Sheldrick, 2008)'
_computing_structure_refinement  'SHELXL97 (Sheldrick, 2008)'
_computing_structure_solution    'SHELXS97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      173(2)
_diffrn_measured_fraction_theta_full 0.995
_diffrn_measured_fraction_theta_max 0.995
_diffrn_measurement_device_type  'Stoe IPDS II two-circle'
_diffrn_measurement_method       ω
_diffrn_radiation_monochromator  'Genix 3D multilayer optics'
_diffrn_radiation_source         'Genix 3D I\mS microfocus X-ray source'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.1029
_diffrn_reflns_av_sigmaI/netI    0.0433
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_k_max       18
_diffrn_reflns_limit_k_min       -18
_diffrn_reflns_limit_l_max       9
_diffrn_reflns_limit_l_min       -9
_diffrn_reflns_number            6756
_diffrn_reflns_theta_full        25.00
_diffrn_reflns_theta_max         25.58
_diffrn_reflns_theta_min         4.11
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    19.280
_exptl_absorpt_correction_T_max  0.5954
_exptl_absorpt_correction_T_min  0.1068
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(MULABS; Spek, 2009; Blessing, 1995)'
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    2.649
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       needle
_exptl_crystal_F_000             720
_exptl_crystal_size_max          0.21
_exptl_crystal_size_mid          0.10
_exptl_crystal_size_min          0.03
_refine_diff_density_max         1.186
_refine_diff_density_min         -0.705
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.048
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     55
_refine_ls_number_reflns         942
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.048
_refine_ls_R_factor_all          0.0271
_refine_ls_R_factor_gt           0.0251
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.0240P)²] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0561
_refine_ls_wR_factor_ref         0.0568
_reflns_number_gt                892
_reflns_number_total             942
_reflns_threshold_expression     I>2σ(I)
_iucr_refine_instructions_details
;
TITL wa1383 in C2/c
CELL 0.71073  10.0459  15.3072   8.1517  90.000  126.912  90.000
ZERR    4.00   0.0008   0.0013   0.0007   0.000    0.005   0.000
LATT  7
SYMM -X, Y, 0.5-Z
SFAC C  H  Br HG
UNIT 36 44  4  4
TEMP -100
SIZE 0.21 0.03 0.10
REM farblose Nadeln
CONF
ACTA 50
OMIT 1 1 1
L.S. 10
BOND $H
FMAP 2
PLAN 5
WGHT    0.024000
FVAR       0.57131
HG1   4    0.500000    0.600559    0.750000    10.50000    0.03770    0.02853 =
         0.04639    0.00000    0.02430    0.00000
BR1   3    0.500000    0.441767    0.750000    10.50000    0.05028    0.02911 =
         0.08338    0.00000    0.04192    0.00000
C1    1    0.500000    0.734705    0.750000    10.50000    0.03820    0.02906 =
         0.03164    0.00000    0.01999    0.00000
C2    1    0.616589    0.779786    0.741387    11.00000    0.02980    0.03802 =
         0.02601   -0.00296    0.01381   -0.00135
C3    1    0.614172    0.871228    0.742888    11.00000    0.03671    0.03842 =
         0.03392   -0.00356    0.01933   -0.00673
AFIX  43
H3    2    0.693980    0.902359    0.738867    11.00000   -1.20000
AFIX   0
C4    1    0.500000    0.917826    0.750000    10.50000    0.04255    0.02071 =
         0.03218    0.00000    0.01426    0.00000
C5    1    0.741149    0.731956    0.727772    11.00000    0.03786    0.04487 =
         0.04431   -0.00067    0.02491   -0.00253
AFIX 137
H5A   2    0.798212    0.687542    0.835854    11.00000   -1.50000
H5B   2    0.822946    0.773572    0.745304    11.00000   -1.50000
H5C   2    0.683113    0.703718    0.593324    11.00000   -1.50000
AFIX   0
C6    1    0.500000    1.015466    0.750000    10.50000    0.06013    0.03345 =
         0.04516    0.00000    0.02817    0.00000
AFIX 137
H6A   2    0.611646    1.036807    0.859926    10.50000   -1.50000
H6B   2    0.420190    1.036807    0.772555    10.50000   -1.50000
H6C   2    0.468164    1.036806    0.617519    10.50000   -1.50000
HKLF4
END
;
_cod_data_source_file            tk5065.cif
_cod_data_source_block           I
_cod_original_cell_volume        1002.27(14)
_cod_original_sg_symbol_H-M      'C 2/c'
_cod_database_code               2234424
_cod_database_fobs_code          2234424
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, y, -z+1/2'
'x+1/2, y+1/2, z'
'-x+1/2, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -y, z-1/2'
'-x+1/2, -y+1/2, -z'
'x+1/2, -y+1/2, z-1/2'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_occupancy
_atom_site_symmetry_multiplicity
Hg Hg1 0.5000 0.600559(17) 0.7500 0.03814(13) Uani d S 1 2
Br Br1 0.5000 0.44177(5) 0.7500 0.0531(3) Uani d S 1 2
C C1 0.5000 0.7347(5) 0.7500 0.0336(15) Uani d S 1 2
C C2 0.6166(6) 0.7798(4) 0.7414(7) 0.0331(10) Uani d . 1 1
C C3 0.6142(7) 0.8712(4) 0.7429(8) 0.0375(12) Uani d . 1 1
H H3 0.6940 0.9024 0.7389 0.045 Uiso calc R 1 1
C C4 0.5000 0.9178(5) 0.7500 0.0369(18) Uani d S 1 2
C C5 0.7411(7) 0.7320(4) 0.7278(9) 0.0422(13) Uani d . 1 1
H H5A 0.7982 0.6875 0.8359 0.063 Uiso calc R 1 1
H H5B 0.8229 0.7736 0.7453 0.063 Uiso calc R 1 1
H H5C 0.6831 0.7037 0.5933 0.063 Uiso calc R 1 1
C C6 0.5000 1.0155(5) 0.7500 0.048(2) Uani d S 1 2
H H6A 0.6116 1.0368 0.8599 0.073 Uiso calc PR 0.50 1
H H6B 0.4202 1.0368 0.7726 0.073 Uiso calc PR 0.50 1
H H6C 0.4682 1.0368 0.6175 0.073 Uiso calc PR 0.50 1
loop_
_atom_site_aniso_label
_atom_site_aniso_U_11
_atom_site_aniso_U_22
_atom_site_aniso_U_33
_atom_site_aniso_U_12
_atom_site_aniso_U_13
_atom_site_aniso_U_23
Hg1 0.03770(18) 0.02853(18) 0.0464(2) 0.000 0.02430(15) 0.000
Br1 0.0503(5) 0.0291(5) 0.0834(7) 0.000 0.0419(5) 0.000
C1 0.038(4) 0.029(3) 0.032(4) 0.000 0.020(3) 0.000
C2 0.030(2) 0.038(3) 0.026(2) -0.001(2) 0.014(2) -0.003(2)
C3 0.037(3) 0.038(3) 0.034(3) -0.007(2) 0.019(2) -0.004(2)
C4 0.043(4) 0.021(3) 0.032(4) 0.000 0.014(3) 0.000
C5 0.038(3) 0.045(3) 0.044(3) -0.003(2) 0.025(3) -0.001(2)
C6 0.060(6) 0.033(4) 0.045(5) 0.000 0.028(4) 0.000
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'
loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle
C1 Hg1 Br1 . . 180.0000(10)
C2 C1 C2 2_656 . 120.8(7)
C2 C1 Hg1 2_656 . 119.6(3)
C2 C1 Hg1 . . 119.6(3)
C1 C2 C3 . . 118.3(5)
C1 C2 C5 . . 121.4(5)
C3 C2 C5 . . 120.3(5)
C4 C3 C2 . . 122.4(5)
C4 C3 H3 . . 118.8
C2 C3 H3 . . 118.8
C3 C4 C3 . 2_656 117.8(7)
C3 C4 C6 . . 121.1(3)
C3 C4 C6 2_656 . 121.1(3)
C2 C5 H5A . . 109.5
C2 C5 H5B . . 109.5
H5A C5 H5B . . 109.5
C2 C5 H5C . . 109.5
H5A C5 H5C . . 109.5
H5B C5 H5C . . 109.5
C4 C6 H6A . . 109.5
C4 C6 H6B . . 109.5
H6A C6 H6B . . 109.5
C4 C6 H6C . . 109.5
H6A C6 H6C . . 109.5
H6B C6 H6C . . 109.5
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_site_symmetry_2
_geom_bond_distance
Hg1 C1 . 2.053(7)
Hg1 Br1 . 2.4307(8)
C1 C2 2_656 1.397(6)
C1 C2 . 1.397(6)
C2 C3 . 1.400(8)
C2 C5 . 1.510(7)
C3 C4 . 1.381(7)
C3 H3 . 0.9500
C4 C3 2_656 1.381(7)
C4 C6 . 1.495(10)
C5 H5A . 0.9800
C5 H5B . 0.9800
C5 H5C . 0.9800
C6 H6A . 0.9800
C6 H6B . 0.9800
C6 H6C . 0.9800
loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_4
_geom_torsion
C2 C1 C2 C3 2_656 . 0.4(3)
Hg1 C1 C2 C3 . . -179.6(3)
C2 C1 C2 C5 2_656 . -178.8(5)
Hg1 C1 C2 C5 . . 1.2(5)
C1 C2 C3 C4 . . -0.8(7)
C5 C2 C3 C4 . . 178.4(4)
C2 C3 C4 C3 . 2_656 0.4(4)
C2 C3 C4 C6 . . -179.6(4)
