#------------------------------------------------------------------------------
#$Date: 2016-02-19 15:29:56 +0100 (vie 19 de feb de 2016) $
#$Revision: 176759 $
#$URL: svn://www.crystallography.net/cod/cif/2/00/34/2003472.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_2003472
loop_
_publ_author_name
'Wu, D.-D.'
'Mak, T. C. W.'
_publ_section_title
;Mercury(II) Chloride Adduct of a Betaine Derivative:
 Bis[(dimethyl)(2-dimethylaminoethyl)ammonioacetato]tetrakis[dichloromercury(II)]
;
_journal_issue                   5
_journal_name_full               'Acta Crystallographica Section C'
_journal_page_first              857
_journal_page_last               859
_journal_paper_doi               10.1107/S0108270194012345
_journal_volume                  51
_journal_year                    1995
_chemical_compound_source        'see text'
_chemical_formula_moiety         'C16 H36 Cl8 Hg4 N4 O4'
_chemical_formula_sum            'C16 H36 Cl8 Hg4 N4 O4'
_chemical_formula_weight         1434.4
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2yn'
_symmetry_space_group_name_H-M   'P 1 21/n 1'
_atom_type_scat_source           IntTabIV
_cell_angle_alpha                90
_cell_angle_beta                 102.77(3)
_cell_angle_gamma                90
_cell_formula_units_Z            2
_cell_length_a                   8.106(2)
_cell_length_b                   20.135(4)
_cell_length_c                   10.399(2)
_cell_measurement_reflns_used    25
_cell_measurement_temperature    293
_cell_measurement_theta_max      11
_cell_measurement_theta_min      3
_cell_volume                     1655.3(6)
_diffrn_measurement_device       'Siemens R3m/V'
_diffrn_measurement_method       ω
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.030
_diffrn_reflns_limit_h_max       8
_diffrn_reflns_limit_h_min       0
_diffrn_reflns_limit_k_max       21
_diffrn_reflns_limit_k_min       0
_diffrn_reflns_limit_l_max       10
_diffrn_reflns_limit_l_min       -11
_diffrn_reflns_number            2349
_diffrn_reflns_theta_max         24.0
_diffrn_standards_decay_%        1.1
_diffrn_standards_interval_count 100
_diffrn_standards_number         2
_exptl_absorpt_coefficient_mu    19.17
_exptl_absorpt_correction_T_max  0.110
_exptl_absorpt_correction_T_min  0.036
_exptl_absorpt_correction_type   'psi scan (Kopfmann & Huber, 1968)'
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    2.878
_exptl_crystal_description       prism
_exptl_crystal_size_max          0.20
_exptl_crystal_size_mid          0.18
_exptl_crystal_size_min          0.10
_refine_diff_density_max         2.33
_refine_diff_density_min         -1.59
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_obs   1.25
_refine_ls_hydrogen_treatment    noref
_refine_ls_number_parameters     164
_refine_ls_number_reflns         1265
_refine_ls_R_factor_obs          0.063
_refine_ls_shift/esd_max         0.086
_refine_ls_structure_factor_coef F
_refine_ls_weighting_details     'w = 1/[σ²(F) + 0.002F²]'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_obs         0.074
_reflns_number_observed          1265
_reflns_number_total             2180
_reflns_observed_criterion       >6.0\s(F)
_cod_data_source_file            kh1002.cif
_cod_data_source_block           kh1002a
_cod_depositor_comments
;
The following automatic conversions were performed:

'_refine_ls_weighting_scheme' value '1/[\s^2^(F) + 0.002F^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^(F) +
0.002F^2^]'.

Automatic conversion script
Id: cif_fix_values 3143 2015-03-26 13:38:13Z robertas 
;
_cod_original_cell_volume        1655.3(8)
_cod_database_code               2003472
loop_
_symmetry_equiv_pos_as_xyz
x,y,z
1/2+x,1/2-y,1/2+z
-x,-y,-z
1/2-x,1/2+y,1/2-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) .5476(2) .6498(1) .3021(1) .046(1)
Hg(2) .0657(2) .6048(1) .0887(2) .053(1)
Cl(1) .2580(11) .6734(4) .3174(10) .058(3)
Cl(2) .7322(13) .6880(5) .1670(9) .063(3)
Cl(3) .0623(13) .6880(4) -.0640(10) .061(3)
Cl(4) -.0092(12) .5100(4) .1870(9) .059(3)
O(1) .506(3) .530(1) .300(3) .069(4)
O(2) .376(2) .556(1) .097(2) .042(4)
N(1) .498(3) .391(1) .236(2) .030(4)
N(2) .241(3) .365(1) .495(3) .038(4)
C(1) .432(4) .516(2) .182(3) .052(4)
C(2) .406(3) .442(1) .148(3) .029(4)
C(3) .465(4) .327(1) .161(3) .052(4)
C(4) .683(4) .409(2) .252(4) .060(4)
C(5) .455(3) .389(1) .373(3) .042(4)
C(6) .291(4) .356(2) .369(3) .049(4)
C(7) .095(4) .313(2) .493(4) .066(4)
C(8) .166(4) .431(2) .497(3) .071(4)
H(2A) .2876 .4331 .1381 .080
H(2B) .4319 .4363 .0632 .080
H(3A) .4930 .3322 .0765 .080
H(3B) .5332 .2926 .2096 .080
H(3C) .3476 .3158 .1489 .080
H(4A) .7112 .4107 .1666 .080
H(4B) .7050 .4510 .2945 .080
H(4C) .7508 .3752 .3043 .080
H(5A) .4491 .4329 .4058 .080
H(5B) .5425 .3652 .4322 .080
H(6A) .2071 .3737 .2975 .080
H(6B) .3024 .3090 .3524 .080
H(7A) .1372 .2688 .4899 .080
H(7B) .0518 .3188 .5706 .080
H(7C) .0059 .3208 .4161 .080
H(8A) .2525 .4641 .4978 .080
H(8B) .0764 .4378 .4205 .080
H(8C) .1223 .4358 .5750 .080
loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle_site_symmetry_3
_geom_angle
_geom_angle_publ_flag
Cl(1) Hg(1) Cl(2) . 135.4(3) yes
Cl(2) Hg(1) O(1) . 114.6(7) yes
Cl(2) Hg(1) N(2) 3_666 98.0(6) yes
Cl(1) Hg(2) Cl(3) . 98.2(3) yes
Cl(3) Hg(2) Cl(4) . 160.4(3) yes
Cl(3) Hg(2) O(2) . 99.0(5) yes
Hg(1) Cl(1) Hg(2) . 101.8(3) yes
Hg(2) O(2) C(1) . 118(2) yes
C(2) N(1) C(4) . 105(2) yes
C(2) N(1) C(5) . 114(2) yes
C(4) N(1) C(5) . 109(2) yes
C(6) N(2) C(8) . 109(2) yes
C(6) N(2) Hg(1) 3_666 119(2) yes
C(8) N(2) Hg(1) 3_666 108(2) yes
O(1) C(1) C(2) . 117(2) yes
N(1) C(2) C(1) . 121(2) yes
N(2) C(6) C(5) . 110(2) yes
Cl(1) Hg(1) O(1) . 93.5(6) yes
Cl(1) Hg(1) N(2) 3_666 118.1(6) yes
O(1) Hg(1) N(2) 3_666 87.6(8) yes
Cl(1) Hg(2) Cl(4) . 100.2(3) yes
Cl(1) Hg(2) O(2) . 79.4(4) yes
Cl(4) Hg(2) O(2) . 91.1(5) yes
Hg(1) O(1) C(1) . 106(2) yes
C(2) N(1) C(3) . 106(2) yes
C(3) N(1) C(4) . 109(2) yes
C(3) N(1) C(5) . 114(2) yes
C(6) N(2) C(7) . 105(2) yes
C(7) N(2) C(8) . 107(2) yes
C(7) N(2) Hg(1) 3_666 109(2) yes
O(1) C(1) O(2) . 124(3) yes
O(2) C(1) C(2) . 118(2) yes
N(1) C(5) C(6) . 112(2) yes
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(1) Cl(1) . 2.435(10) yes
Hg(1) O(1) . 2.43(2) yes
Hg(2) Cl(1) . 2.891(9) yes
Hg(2) Cl(4) . 2.309(9) yes
O(1) C(1) . 1.28(4) yes
N(1) C(2) . 1.47(3) yes
N(1) C(4) . 1.51(4) yes
N(2) C(6) . 1.47(4) yes
N(2) C(8) . 1.48(4) yes
C(5) C(6) . 1.47(4) yes
Hg(1) Cl(2) . 2.394(11) yes
Hg(1) N(2) 3_666 2.43(2) yes
Hg(2) Cl(3) . 2.305(9) yes
Hg(2) O(2) . 2.68(2) yes
O(2) C(1) . 1.21(4) yes
N(1) C(3) . 1.49(4) yes
N(1) C(5) . 1.54(4) yes
N(2) C(7) . 1.57(4) yes
C(1) C(2) . 1.52(4) yes
loop_
_geom_contact_atom_site_label_1
_geom_contact_atom_site_label_2
_geom_contact_distance
_geom_contact_site_symmetry_2
_geom_contact_publ_flag
Hg(1) Hg(2) 4.144 . yes
Hg(2) Cl(2) 3.430(10) 1_455 yes
Hg(1) Cl(3) 3.540(10) 2_565 yes
Hg(2) Cl(4) 3.630(10) 3_565 yes
