#------------------------------------------------------------------------------
#$Date: 2022-09-28 18:08:17 +0300 (Wed, 28 Sep 2022) $
#$Revision: 278247 $
#$URL: file:///home/coder/svn-repositories/cod/cif/2/00/95/2009531.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_2009531
loop_
_publ_author_name
'Toledano, P.'
'Bonhomme, C.'
'Henry, M.'
'Livage, J.'
_publ_section_title
;
 Structure d'un dérivé dimercuré de l'acétoacétate
 d'éthyle, [Hg₂(C₆H₈O₃)Cl₂]₂.CH₃CN
;
_journal_issue                   3
_journal_name_full               'Acta Crystallographica Section C'
_journal_page_first              365
_journal_page_last               367
_journal_paper_doi               10.1107/S0108270193009333
_journal_volume                  50
_journal_year                    1994
_chemical_formula_sum            'C14 H19 Cl4 Hg4 N O6'
_chemical_formula_weight         1241.48
_space_group_IT_number           2
_space_group_name_Hall           '-P 1'
_space_group_name_H-M_alt        'P -1'
_symmetry_cell_setting           triclinic
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_atom_type_scat_source           IntTabIV
_cell_angle_alpha                69.07(4)
_cell_angle_beta                 69.82(6)
_cell_angle_gamma                86.08(4)
_cell_formula_units_Z            2
_cell_length_a                   9.004(8)
_cell_length_b                   12.584(3)
_cell_length_c                   12.798(7)
_cell_measurement_reflns_used    25
_cell_measurement_temperature    293
_cell_measurement_theta_max      13.5
_cell_measurement_theta_min      13
_cell_volume                     1268.8(15)
_diffrn_measurement_device       'Enraf-Nonius CAD-4'
_diffrn_measurement_method       ω/2θ
_diffrn_radiation_type           MoK\=\a
_diffrn_radiation_wavelength     0.71069
_diffrn_reflns_av_R_equivalents  0.0294
_diffrn_reflns_limit_h_max       9
_diffrn_reflns_limit_h_min       -9
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_l_max       14
_diffrn_reflns_limit_l_min       0
_diffrn_reflns_number            3694
_diffrn_reflns_theta_max         23
_diffrn_standards_decay_%        1
_diffrn_standards_interval_count 100
_diffrn_standards_interval_time  60
_diffrn_standards_number         2
_exptl_absorpt_coefficient_mu    24.58
_exptl_absorpt_correction_T_max  1.269
_exptl_absorpt_correction_T_min  0.776
_exptl_absorpt_correction_type   empirical
_exptl_crystal_colour            incolore
_exptl_crystal_density_diffrn    3.25
_exptl_crystal_description       parallélépipède
_exptl_crystal_size_max          0.3
_exptl_crystal_size_mid          0.2
_exptl_crystal_size_min          0.1
_refine_diff_density_max         1.1
_refine_diff_density_min         -0.8
_refine_ls_extinction_coef       9.8
_refine_ls_extinction_method     'Larson (1970)'
_refine_ls_goodness_of_fit_obs   1.75
_refine_ls_hydrogen_treatment    refU
_refine_ls_number_parameters     262
_refine_ls_number_reflns         2532
_refine_ls_R_factor_obs          0.0292
_refine_ls_shift/esd_max         0.0007
_refine_ls_structure_factor_coef F
_refine_ls_weighting_scheme      unit
_refine_ls_wR_factor_obs         0.0320
_reflns_number_observed          2532
_reflns_number_total             3507
_reflns_observed_criterion       I>=3\s(I)
_cod_data_source_file            du1049.cif
_cod_data_source_block           du1049_structure_1_of_1
_cod_depositor_comments
;
The following automatic conversions were performed:

'_refine_ls_weighting_scheme' value '1' was changed to 'unit'.

Automatic conversion script
Id: cif_fix_values 3143 2015-03-26 13:38:13Z robertas 
;
_cod_original_cell_volume        127E1(3)
_cod_original_formula_sum        'C14 H19 Cl4 Hg4 N1 O6'
_cod_database_code               2009531
loop_
_space_group_symop_id
_space_group_symop_operation_xyz
1 x,y,z
2 -x,-y,-z
loop_
_atom_site_label
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
Hg(1) .19815(8) .34872(5) .15538(6) .0378
Hg(2) .10182(7) .52240(6) .31717(6) .0368
Hg(3) .55690(8) .83711(5) .05974(6) .0377
Hg(4) .71244(8) .61140(5) .20361(6) .0373
Cl(1) .0978(5) .2271(4) .0909(4) .0443
Cl(2) -.1145(5) .6069(4) .4170(4) .0388
Cl(3) .5140(6) .9325(4) -.1185(4) .0489
Cl(4) .8711(5) .4652(4) .1758(5) .0524
O(1) .5190(10) .5850(10) .0730(10) .0420
O(2) .4540(10) .4440(10) .3280(10) .0491
O(3) .420(2) .2950(10) .2820(10) .0595
O(4) .3070(10) .7020(10) .2760(10) .0485
O(5) .602(2) .8610(10) .3370(10) .0505
O(6) .8140(10) .8490(10) .1860(10) .0485
C(1) .288(2) .629(2) .022(2) .0501
C(2) .380(2) .5600(10) .100(2) .0369
C(3) .296(2) .4630(10) .2050(10) .0244
C(4) .399(2) .4010(10) .2790(10) .0366
C(5) .501(5) .226(3) .364(3) .0877
C(6) .608(5) .158(4) .314(4) .1093
C(6)* .470(10) .104(5) .400(8) .1093
C(7) .386(2) .649(2) .443(2) .0511
C(8) .415(2) .7030(10) .3120(10) .0263
C(9) .579(2) .7510(10) .2260(10) .0367
C(10) .664(2) .8230(10) .2590(10) .0389
C(11) .909(2) .919(2) .208(2) .0561
C(12) 1.079(2) .913(2) .131(2) .0658
N .017(4) .223(3) .414(3) .1318
C(13) -.186(4) .077(3) .595(3) .1127
C(14) -.067(4) .158(2) .487(3) .0975
H(1) .3637 .6980 -.0513 ?
H(2) .1885 .6629 .0745 ?
H(3) .2446 .5744 -.0112 ?
H(4) .5626 .2815 .3844 ?
H(5) .4128 .1714 .4444 ?
H(6) .6645 .1087 .3768 ?
H(7) .6973 .2118 .2335 ?
H(8) .5475 .1016 .2935 ?
H(9) .2625 .6203 .4899 ?
H(10) .4163 .7103 .4749 ?
H(11) .4585 .5769 .4589 ?
H(12) .8742 1.0059 .1830 ?
H(13) .8973 .8872 .3008 ?
H(14) 1.1572 .9650 .1440 ?
H(15) 1.0887 .9445 .0386 ?
H(16) 1.1118 .8259 .1564 ?
H(17) -.1928 -.0045 .5815 ?
H(18) -.1506 .0617 .6737 ?
H(19) -.3038 .1141 .6094 ?
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
Cl(1) Hg(1) C(3) 177.1(5) yes
Cl(2) Hg(2) C(3) 172.1(4) yes
Cl(3) Hg(3) C(9) 176.1(5) yes
Cl(4) Hg(4) C(9) 176.9(5) yes
C(2) C(3) C(4) 112.9(12) yes
C(2) C(3) Hg(1) 110.7(11) yes
C(2) C(3) Hg(2) 108.5(10) yes
C(4) C(3) Hg(1) 110.9(10) yes
C(4) C(3) Hg(2) 106.9(10) yes
Hg(1) C(3) Hg(2) 106.7(6) yes
C(8) C(9) C(10) 115.8(14) yes
C(8) C(9) Hg(3) 107.3(10) yes
C(8) C(9) Hg(4) 107.2(10) yes
C(10) C(9) Hg(3) 111.8(11) yes
C(10) C(9) Hg(4) 109.9(11) yes
Hg(3) C(9) Hg(4) 104.2(7) yes
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_publ_flag
Hg(1) Cl(1) 2.333(4) yes
Hg(2) Cl(2) 2.351(4) yes
Hg(3) Cl(3) 2.319(4) yes
Hg(4) Cl(4) 2.305(4) yes
Hg(1) C(3) 2.100(10) yes
Hg(2) C(3) 2.130(10) yes
Hg(3) C(9) 2.080(10) yes
Hg(4) C(9) 2.11(2) yes
C(2) O(1) 1.21(2) yes
C(4) O(2) 1.20(2) yes
C(8) O(4) 1.21(2) yes
C(10) O(5) 1.20(2) yes
Hg(1) O(3) 2.890(10) yes
Hg(2) O(4) 2.800(10) yes
Hg(3) O(4) 2.910(10) yes
Hg(4) O(1) 2.900(10) yes
Hg(4) O(2) 2.840(10) yes
Hg(1) N 3.00(3) yes
Hg(1) Hg(2) 3.3987(9) no
Hg(2) H(2) 2.8240(6) no
Hg(3) Hg(4) 3.3044(9) no
O(3) C(5) 1.47(3) no
O(6) C(11) 1.44(2) no
C(1) C(2) 1.51(2) no
C(1) H(1) 1.08(2) no
C(1) H(3) 1.08(2) no
C(3) C(4) 1.53(2) no
O(3) C(4) 1.32(2) no
O(6) C(10) 1.33(2) no
C(1) H(2) 1.08(2) no
C(2) C(3) 1.46(2) no
C(5) C(6) 1.38(4) no
C(5) H(4) 1.08(4) no
C(6) C(6)* 1.38(9) no
C(6) H(7) 1.08(5) no
C(7) C(8) 1.50(2) no
C(7) H(10) 1.08(2) no
C(11) C(12) 1.52(3) no
C(11) H(13) 1.08(2) no
C(12) H(15) 1.08(3) no
N C(14) 1.08(3) no
C(13) H(17) 1.11(4) no
C(13) H(19) 1.11(3) no
C(5) C(6)* 1.45(4) no
C(5) H(5) 1.08(4) no
C(6) H(6) 1.08(5) no
C(6) H(8) 1.08(5) no
C(6)* H(5) 1.17(8) no
C(7) H(9) 1.08(2) no
C(7) H(11) 1.08(2) no
C(8) C(9) 1.51(2) no
C(9) C(10) 1.49(2) no
C(11) H(12) 1.08(2) no
C(12) H(14) 1.08(2) no
C(12) H(16) 1.08(2) no
C(13) C(14) 1.49(4) no
C(13) H(18) 1.11(4) no
