#------------------------------------------------------------------------------
#$Date: 2016-02-14 06:40:26 +0200 (Sun, 14 Feb 2016) $
#$Revision: 176432 $
#$URL: svn://www.crystallography.net/cod/cif/2/00/12/2001209.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_2001209
loop_
_publ_author_name
'Toledano, P.'
'Bonhomme, C.'
'Henry, M.'
'Livage, J.'
_publ_section_title
;
 Structure d'un produit de mercuration de la 2,4-pentanedione,
 Hg(C₅H₇O₂)Cl
;
_journal_issue                   11
_journal_name_full               'Acta Crystallographica Section C'
_journal_page_first              1916
_journal_page_last               1918
_journal_paper_doi               10.1107/S0108270193004482
_journal_volume                  49
_journal_year                    1993
_chemical_formula_moiety         '[Hg1 Cl1 (C5 H7 O2)]'
_chemical_formula_sum            'C5 H7 Cl Hg O2'
_chemical_formula_weight         335.15
_space_group_IT_number           2
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_atom_type_scat_source           IntTabIV
_cell_angle_alpha                90
_cell_angle_beta                 106.06(2)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   7.584(2)
_cell_length_b                   12.171(4)
_cell_length_c                   8.293(2)
_cell_measurement_reflns_used    25
_cell_measurement_temperature    293
_cell_measurement_theta_max      15.3
_cell_measurement_theta_min      14
_cell_volume                     735.6(4)
_diffrn_measurement_device       'Enraf-Nonius CAD-4'
_diffrn_measurement_method       ω/2θ
_diffrn_radiation_type           'Mo K\=\a'
_diffrn_radiation_wavelength     0.71069
_diffrn_reflns_av_R_equivalents  0.0785
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_k_max       19
_diffrn_reflns_limit_k_min       0
_diffrn_reflns_limit_l_max       13
_diffrn_reflns_limit_l_min       0
_diffrn_reflns_number            3539
_diffrn_reflns_theta_max         35
_diffrn_standards_decay_%        1
_diffrn_standards_interval_count 100
_diffrn_standards_interval_time  60
_diffrn_standards_number         2
_exptl_absorpt_coefficient_mu    21.21
_exptl_absorpt_correction_T_max  2.44
_exptl_absorpt_correction_T_min  0.47
_exptl_absorpt_correction_type   empirical
_exptl_crystal_colour            incolore
_exptl_crystal_density_diffrn    3.03
_exptl_crystal_description       parallélépipèdiques
_exptl_crystal_size_max          0.3
_exptl_crystal_size_mid          0.3
_exptl_crystal_size_min          0.1
_refine_diff_density_max         2.3
_refine_diff_density_min         -3.4
_refine_ls_extinction_coef       'primaire: 108'
_refine_ls_extinction_method     'Larson (1970)'
_refine_ls_goodness_of_fit_obs   3.75
_refine_ls_hydrogen_treatment    refU
_refine_ls_number_parameters     84
_refine_ls_number_reflns         2125
_refine_ls_R_factor_obs          0.0510
_refine_ls_shift/esd_max         0.00086
_refine_ls_structure_factor_coef F
_refine_ls_weighting_scheme      unit
_refine_ls_wR_factor_obs         0.0601
_reflns_number_observed          2125
_reflns_number_total             3241
_reflns_observed_criterion       I>=3\s(I)
_cod_data_source_file            du1042.cif
_cod_data_source_block           du1042_structure_1_of_1
_cod_original_cell_volume        735(5)
_cod_original_sg_symbol_Hall     '-P 2yn'
_cod_original_sg_symbol_H-M      'P 1 21/n 1'
_cod_original_formula_sum        'C5 H7 Cl1 Hg1 O2'
_cod_database_code               2001209
loop_
_symmetry_equiv_pos_as_xyz
x,y,z
-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 .59828(7) -.00827(4) .78821(6) .0305
Cl .6577(6) .1171(3) 1.0088(4) .0406
O(1) .6990(10) -.0780(10) .3940(10) .0372
O(2) .3420(10) -.1493(9) .4190(10) .0394
C(1) .750(2) -.1080(9) .537(2) .0279
C(2) .437(2) -.1880(10) .548(2) .0296
C(3) .954(2) -.1100(10) .631(2) .0382
C(4) .625(2) -.1440(10) .6380(10) .0264
C(5) .381(2) -.2880(10) .624(2) .0449
H(1) .6827 -.2259 .6631 .09(3)
H(2) 1.0319 -.0821 .5473 .09(3)
H(3) .9945 -.1923 .6720 .09(3)
H(4) .9791 -.0557 .7378 .09(3)
H(5) .2449 -.3118 .5508 .09(3)
H(6) .4764 -.3529 .6239 .09(3)
H(7) .3789 -.2697 .7507 .09(3)
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
C(4) Hg Cl 161.1(3) yes
Hg C(4) C(2) 109.6(8) yes
Hg C(4) C(1) 106.1(8) yes
Hg C(4) H(1) 62.9(5) no
C(2) C(4) C(1) 119.3(10) yes
C(2) Hg Cl 163.6(3) no
C(4) Hg C(2) 28.6(4) no
H(1) Hg C(1) 60.5(2) no
H(1) Hg C(4) 31.0(3) no
O(2i) Hg C1 90.3(3) no
C(1) Hg C1 143.8(3) no
C(2) Hg C(1) 52.2(3) no
C(4) Hg C(1) 29.5(4) no
C(1) O(1) O(2) 83.6(8) no
C(2) O(1) O(2) 23.8(3) no
C(3) O(1) C(1) 33.5(8) no
C(4) O(1) C(1) 31.0(7) no
C(4) O(1) C(3) 64.5(6) no
C(2) O(2) O(1) 81.2(8) no
C(4) O(2) O(1) 52.5(4) no
C(5) O(2) C(2) 32.2(7) no
O(1) C(1) Hg 119.8(9) no
C(2) C(1) O(1) 95.9(9) no
C(3) C(1) O(1) 120.4(13) no
C(4) C(1) Hg 44.4(6) no
C(4) C(1) C(2) 30.5(6) no
C(2) O(1) C(1) 60.2(7) no
C(3) O(1) O(2) 116.9(6) no
C(3) O(1) C(2) 93.2(6) no
C(4) O(1) O(2) 52.8(4) no
C(4) O(1) C(2) 30.4(4) no
C(5) O(2) O(1) 109.5(6) no
C(5) O(2) C(4) 64.1(5) no
C(2) C(1) Hg 65.4(4) no
C(3) C(1) Hg 101.1(10) no
C(3) C(1) C(2) 142.1(10) no
C(4) C(1) O(1) 124.2(11) no
C(4) C(1) C(3) 115.3(12) no
O(2) C(2) Hg 109.5(9) no
C(1) C(2) Hg 62.3(4) no
C(1) C(2) O(2) 98.3(9) no
C(4) C(2) O(1) 53.0(6) no
C(4) C(2) O(2) 122.9(11) no
C(5) C(2) Hg 115.7(9) no
C(5) C(2) O(2) 121.8(12) no
C(5) C(2) C(4) 115.3(11) no
C(1) C(3) O(1) 26.1(7) no
C(4) C(3) C(1) 32.0(7) no
O(1) C(4) Hg 108.5(6) no
O(2) C(4) O(1) 74.7(5) no
C(1) C(4) O(1) 24.7(6) no
C(2) C(4) O(2) 25.2(6) no
C(3) C(4) Hg 98.0(6) no
C(3) C(4) O(2) 131.5(7) no
C(3) C(4) C(2) 147.6(9) no
C(5) C(4) O(1) 122.4(7) no
C(5) C(4) C(1) 138.7(9) no
C(4) C(2) C(1) 30.0(6) no
C(5) C(2) O(1) 149.3(10) no
C(5) C(2) C(1) 134.3(10) no
C(4) C(3) O(1) 58.0(5) no
C(5) C(4) C(3) 145.7(8) no
O(2) C(4) Hg 104.6(6) no
C(1) C(4) O(2) 99.1(8) no
C(2) C(4) O(1) 96.6(8) no
C(3) C(4) O(1) 57.5(5) no
C(3) C(4) C(1) 32.7(7) no
C(5) C(4) Hg 112.2(6) no
C(5) C(4) O(2) 57.0(5) no
C(5) C(4) C(2) 31.9(7) no
C(2) C(5) O(2) 26.1(6) no
C(4) C(5) C(2) 32.9(7) no
C(4) C(5) O(2) 58.9(5) no
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_site_symmetry_2
_geom_bond_distance
_geom_bond_publ_flag
Hg Cl . 2.329(3) yes
Hg C(4) . 2.110(10) yes
C(1) O(1) . 1.20(2) yes
C(2) O(2) . 1.21(2) yes
C(4) C(1) . 1.49(2) yes
C(4) C(2) . 1.51(2) yes
C(2) C(5) . 1.48(2) yes
C(1) C(3) . 1.53(2) yes
C(4) H(1) . 1.090(10) no
Hg O(1) 2_656 2.570(10) yes
Hg O(2) 2_656 2.690(10) yes
Hg Hg . 4.1830(10) no
Hg C(1) . 2.910(10) no
Cl Cl . 3.968(7) no
Cl H(7) . 2.794(3) no
O(1) O(2) . 2.910(10) no
O(1) C(2) . 2.97(2) no
O(1) C(4) . 2.39(2) no
O(1) H(2) . 2.760(10) no
O(2) C(5) . 2.35(2) no
O(2) H(2) . 2.950(10) no
C(1) C(2) . 2.59(2) no
C(1) H(2) . 2.140(10) no
C(1) H(4) . 2.140(10) no
C(2) H(1) . 1.560(10) no
C(2) H(6) . 2.100(10) no
C(3) C(4) . 2.54(2) no
C(3) H(2) . 2.78(2) no
C(4) C(5) . 2.52(2) no
C(4) H(3) . 2.800(10) no
C(4) H(6) . 2.770(10) no
Hg C(2) . 2.980(10) no
Hg H(1) . 1.8885(4) no
Cl H(3) . 2.829(4) no
O(1) C(3) . 2.38(2) no
O(1) H(2) . 2.490(10) no
O(1) H(7) . 2.760(10) no
O(2) C(4) . 2.40(2) no
O(2) H(1) . 2.630(10) no
O(2) H(5) . 2.470(10) no
C(1) H(1) . 2.570(10) no
C(1) H(3) . 2.140(10) no
C(2) H(5) . 2.100(10) no
C(2) H(7) . 2.100(10) no
C(3) H(1) . 2.570(10) no
C(3) H(2) . 2.78(2) no
C(3) H(4) . 1.08(2) no
C(4) H(1) . 1.08(2) no
C(4) H(4) . 2.800(10) no
C(4) H(7) . 2.760(10) no
C(5) H(5) . 1.08(2) no
C(5) H(7) . 1.08(2) no
