#------------------------------------------------------------------------------
#$Date: 2016-02-19 16:29:56 +0200 (Fri, 19 Feb 2016) $
#$Revision: 176759 $
#$URL: svn://www.crystallography.net/cod/cif/2/00/40/2004024.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_2004024
loop_
_publ_author_name
'Bachman, R. E.'
'Maughon, B. R.'
'McCord, D. J.'
'Whitmire, K. H.'
'Billups, W. E.'
_publ_section_title
;
 (Bromodichloromethyl)phenylmercury
;
_journal_issue                   10
_journal_name_full               'Acta Crystallographica Section C'
_journal_page_first              2033
_journal_page_last               2035
_journal_paper_doi               10.1107/S0108270195004501
_journal_volume                  51
_journal_year                    1995
_chemical_formula_moiety         'C7 H5 Br Cl2 Hg'
_chemical_formula_structural     '(C6 H5) Hg (C Br Cl2)'
_chemical_formula_sum            'C7 H5 Br Cl2 Hg'
_chemical_formula_weight         440.51
_chemical_name_common            bromodichloromethylphenylmercury
_chemical_name_systematic
;
 ?
;
_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'
_audit_creation_method           SHELXL
_cell_angle_alpha                90.00
_cell_angle_beta                 102.04(3)
_cell_angle_gamma                90.00
_cell_formula_units_Z            8
_cell_length_a                   9.426(2)
_cell_length_b                   17.744(4)
_cell_length_c                   12.137(2)
_cell_measurement_reflns_used    25
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      16.55
_cell_measurement_theta_min      6.93
_cell_volume                     1985.3(7)
_computing_cell_refinement       'MSC/AFC Diffractometer Control Software'
_computing_data_collection
;MSC/AFC Diffractometer Control Software (Molecular Structure Corporation,
 1988)
;
_computing_data_reduction        'SHELXTL/PC (Sheldrick, 1990)'
_computing_molecular_graphics    SHELXTL/PC
_computing_structure_refinement  'SHELXL93 (Sheldrick, 1993)'
_computing_structure_solution    'SHELXS86 (Sheldrick, 1990)'
_diffrn_ambient_temperature      293(2)
_diffrn_measurement_device       'Rigaku AFC5S'
_diffrn_measurement_method       ω
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     .71073
_diffrn_reflns_av_R_equivalents  .0475
_diffrn_reflns_av_sigmaI/netI    0.1284
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_h_min       0
_diffrn_reflns_limit_k_max       21
_diffrn_reflns_limit_k_min       0
_diffrn_reflns_limit_l_max       14
_diffrn_reflns_limit_l_min       -014
_diffrn_reflns_number            3677
_diffrn_reflns_theta_max         25.00
_diffrn_reflns_theta_min         2.06
_diffrn_standards_decay_%        10.9
_diffrn_standards_interval_count 150
_diffrn_standards_number         3
_exptl_absorpt_coefficient_mu    20.003
_exptl_absorpt_correction_T_max  1.000
_exptl_absorpt_correction_T_min  .7679
_exptl_absorpt_correction_type   empirical
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    2.948
_exptl_crystal_description       needle
_exptl_crystal_F_000             1568
_exptl_crystal_size_max          .4
_exptl_crystal_size_mid          .1
_exptl_crystal_size_min          .1
_refine_diff_density_max         .893
_refine_diff_density_min         -01.186
_refine_ls_extinction_coef       .00000042(6)
_refine_ls_extinction_method     'SHELXL93 (Sheldrick, 1993)'
_refine_ls_goodness_of_fit_all   1.037
_refine_ls_goodness_of_fit_obs   1.099
_refine_ls_hydrogen_treatment    'H atoms calculated with riding model'
_refine_ls_matrix_type           full
_refine_ls_number_parameters     206
_refine_ls_number_reflns         3436
_refine_ls_number_restraints     2
_refine_ls_restrained_S_all      1.056
_refine_ls_restrained_S_obs      1.098
_refine_ls_R_factor_all          0.1367
_refine_ls_R_factor_obs          .0467
_refine_ls_shift/esd_max         .001
_refine_ls_shift/esd_mean        0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     'w = 1/[σ²(Fo²)]'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_all         .0957
_refine_ls_wR_factor_obs         .0738
_reflns_number_observed          1988
_reflns_number_total             3452
_reflns_observed_criterion       >2sigma(I)
_cod_data_source_file            md1001.cif
_cod_data_source_block           brm1
_cod_depositor_comments
;
The following automatic conversions were performed:

'_geom_bond_publ_flag' value 'Y' changed to 'y' according to
/home/saulius/struct/CIF-dictionaries/cif_core.dic dictionary named
'cif_core.dic' version 2.4.1 from 2010-06-29 (22
times).

'_geom_angle_publ_flag' value 'Y' changed to 'y' according
to /home/saulius/struct/CIF-dictionaries/cif_core.dic dictionary
named 'cif_core.dic' version 2.4.1 from 2010-06-29 (30 times).

Automatic conversion script
Id: cif_fix_values 1715 2011-07-08 13:25:40Z adriana 

The following automatic conversions were performed:

'_refine_ls_weighting_scheme' value 'calc w = 1/[\s^2^(Fo^2^)]' was
changed to 'calc'. New tag '_refine_ls_weighting_details' was
created. The value of the new tag was set to 'w = 1/[\s^2^(Fo^2^)]'.

Automatic conversion script
Id: cif_fix_values 3143 2015-03-26 13:38:13Z robertas 
;
_cod_original_sg_symbol_H-M      'P 21/c'
_cod_database_code               2004024
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_occupancy
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_thermal_displace_type
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_type_symbol
Hg1 1 .04942(7) .59406(3) .17142(5) .0452(2) Uani d . Hg
Br11 .208(8) -0.1667(4) .4944(2) .2942(2) .0614(14) Uani d P Br
Br12 .493(8) -0.2892(3) .53229(14) .0567(2) .0750(12) Uani d P Br
Br13 .302(8) -.0459(3) .41908(15) .1166(2) .0573(11) Uani d P Br
Cl11 .792(8) -0.1667(4) .4944(2) .2942(2) .0614(14) Uani d P Cl
Cl12 .507(8) -0.2892(3) .53229(14) .0567(2) .0750(12) Uani d P Cl
Cl13 .698(8) -.0459(3) .41908(15) .1166(2) .0573(11) Uani d P Cl
C1 1 -0.1147(17) .5097(8) .1597(11) .050(4) Uani d . C
C11 1 .2105(16) .6727(8) .1808(12) .044(4) Uani d . C
C12 1 .3073(19) .6669(10) .1142(13) .068(5) Uani d . C
H12A 1 .2976(19) .6270(10) .0599(13) .080 Uiso d R H
C13 1 .4178(18) .7182(11) .1202(13) .065(5) Uani d . C
H13A 1 .4871(18) .7116(11) .0732(13) .080 Uiso d R H
C14 1 .4310(18) .7794(10) .1941(14) .067(5) Uani d . C
H14A 1 .5067(18) .8160(10) .1974(14) .080 Uiso d R H
C15 1 .3350(19) .7841(9) .2629(14) .065(5) Uani d . C
H15A 1 .3469(19) .8223(9) .3200(14) .080 Uiso d R H
C16 1 .2232(17) .7332(9) .2538(12) .055(4) Uani d . C
H16A 1 .1485(17) .7415(9) .2955(12) .080 Uiso d R H
Hg2 1 -0.38088(7) .63560(3) .38131(5) .0492(2) Uani d . Hg
Br21 .182(8) -0.2401(4) .7988(2) .4525(2) .0615(14) Uani d P Br
Br22 .351(7) -0.1753(3) .7313(2) .2457(2) .0579(11) Uani d P Br
Br23 .468(8) -.0292(3) .6745(2) .4765(2) .0795(12) Uani d P Br
Cl21 .818(8) -0.2401(4) .7988(2) .4525(2) .0615(14) Uani d P Cl
Cl22 .649(7) -0.1753(3) .7313(2) .2457(2) .0579(11) Uani d P Cl
Cl23 .532(8) -.0292(3) .6745(2) .4765(2) .0795(12) Uani d P Cl
C2 1 -0.2042(17) .7106(8) .3891(11) .056(4) Uani d . C
C21 1 -0.5509(16) .5627(8) .3728(13) .048(4) Uani d . C
C22 1 -0.5674(17) .5021(8) .2981(12) .059(5) Uani d . C
H22A 1 -0.4984(17) .4943(8) .2511(12) .080 Uiso d R H
C23 1 -0.6814(18) .4530(9) .2933(14) .060(5) Uani d . C
H23A 1 -0.6924(18) .4120(9) .2405(14) .080 Uiso d R H
C24 1 -0.7775(19) .4617(9) .3592(14) .059(5) Uani d . C
H24A 1 -0.8537(19) .4253(9) .3561(14) .080 Uiso d R H
C25 1 -0.7681(17) .5221(10) .4321(12) .060(5) Uani d . C
H25A 1 -0.8389(17) .5291(10) .4778(12) .080 Uiso d R H
C26 1 -0.6560(17) .5715(9) .4368(11) .050(4) Uani d . C
H26A 1 -0.6491(17) .6137(9) .4872(11) .080 Uiso d R H
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_source
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
C C 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' .0033 .0016
H H 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' .0000 .0000
Cl Cl 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' .1484 .1585
Br Br 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' -0.2901 2.4595
Hg Hg 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' -02.3894 9.2266
loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_publ_flag
C11 Hg1 C1 178.3(6) y
X11 C1 X13 107.5(7) y
X11 C1 X12 105.3(8) y
X13 C1 X12 107.8(7) y
X11 C1 Hg1 111.8(7) y
X13 C1 Hg1 109.7(7) y
X12 C1 Hg1 114.4(6) y
C12 C11 C16 117.9(15) y
C12 C11 Hg1 120.2(12) y
C16 C11 Hg1 121.9(12) y
C11 C12 C13 121.4(16) y
C12 C13 C14 120.9(17) y
C15 C14 C13 117.5(16) y
C14 C15 C16 120.6(16) y
C15 C16 C11 121.6(15) y
C21 Hg2 C2 179.5(6) y
X21 C2 X22 107.8(7) y
X21 C2 X23 106.0(7) y
X22 C2 X23 108.3(8) y
X21 C2 Hg2 110.3(8) y
X22 C2 Hg2 110.6(6) y
X23 C2 Hg2 113.7(7) y
C26 C21 C22 117.1(14) y
C26 C21 Hg2 122.9(12) y
C22 C21 Hg2 120.0(12) y
C23 C22 C21 119.8(16) y
C24 C23 C22 121.5(16) y
C23 C24 C25 120.8(16) y
C26 C25 C24 118.1(16) y
C25 C26 C21 122.7(15) y
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_publ_flag
Hg1 C11 2.048(15) y
Hg1 C1 2.136(15) y
X11 C1 1.820(13) y
X12 C1 1.890(15) y
X13 C1 1.849(14) y
C11 C12 1.34(2) y
C11 C16 1.38(2) y
C12 C13 1.37(2) y
C13 C14 1.40(2) y
C14 C15 1.35(2) y
C15 C16 1.38(2) y
Hg2 C21 2.046(14) y
Hg2 C2 2.12(2) y
X21 C2 1.808(14) y
X22 C2 1.855(15) y
X23 C2 1.878(14) y
C21 C26 1.39(2) y
C21 C22 1.39(2) y
C22 C23 1.38(2) y
C23 C24 1.34(2) y
C24 C25 1.38(2) y
C25 C26 1.36(2) y
