#------------------------------------------------------------------------------
#$Date: 2016-02-19 15:29:56 +0100 (vie 19 de feb de 2016) $
#$Revision: 176759 $
#$URL: svn://www.crystallography.net/cod/cif/2/00/13/2001371.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_2001371
loop_
_publ_author_name
'Zouari, R.'
'Salah, A. B.'
'Daoud, A.'
'Rothammel, W.'
'Burzlaff, H.'
_publ_section_title
;
 Structure of [NH₃(C₂H₅)]₂[Hg(CN)₂Cl₂]
;
_journal_issue                   9
_journal_name_full               'Acta Crystallographica Section C'
_journal_page_first              1596
_journal_page_last               1598
_journal_paper_doi               10.1107/S0108270193002124
_journal_volume                  49
_journal_year                    1993
_chemical_formula_moiety         '(C2 H8 N)2,C2 Cl2 Hg N2'
_chemical_formula_sum            'C6 H16 Cl2 Hg N4'
_chemical_formula_weight         415.72
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-A 2ya'
_symmetry_space_group_name_H-M   'A 1 2/a 1'
_atom_type_scat_source           'International Tables (1962, Vol. III)'
_cell_angle_alpha                90
_cell_angle_beta                 95.210(10)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   16.3200(10)
_cell_length_b                   9.1530(10)
_cell_length_c                   8.6490(10)
_cell_measurement_reflns_used    46
_cell_measurement_temperature    293
_cell_measurement_theta_max      11.7
_cell_measurement_theta_min      8.4
_cell_volume                     1286.6(2)
_diffrn_measurement_device       'PW 1100 (modified)'
_diffrn_measurement_method       ω-2θ
_diffrn_radiation_type           MoK\a~1~
_diffrn_radiation_wavelength     0.70926
_diffrn_reflns_av_R_equivalents  0.031
_diffrn_reflns_limit_h_max       19
_diffrn_reflns_limit_h_min       -19
_diffrn_reflns_limit_k_max       10
_diffrn_reflns_limit_k_min       -10
_diffrn_reflns_limit_l_max       10
_diffrn_reflns_limit_l_min       -10
_diffrn_reflns_number            4325
_diffrn_reflns_theta_max         24.5
_diffrn_standards_decay_%        '1.00-0.93 mean 0.95'
_diffrn_standards_interval_count 100
_diffrn_standards_number         6
_exptl_absorpt_coefficient_mu    12.35
_exptl_absorpt_correction_T_max  14.81
_exptl_absorpt_correction_T_min  6.32
_exptl_absorpt_correction_type   'analytical integration'
_exptl_crystal_colour            Colorless
_exptl_crystal_density_diffrn    2.146
_exptl_crystal_description       'Tetragonal columns'
_exptl_crystal_size_max          0.33
_exptl_crystal_size_mid          0.20
_exptl_crystal_size_min          0.20
_refine_diff_density_max         3.19
_refine_diff_density_min         -1.54
_refine_ls_extinction_coef       24E2(3)
_refine_ls_goodness_of_fit_obs   2.54
_refine_ls_hydrogen_treatment    noref
_refine_ls_number_parameters     62
_refine_ls_number_reflns         1079
_refine_ls_R_factor_obs          0.0390
_refine_ls_shift/esd_max         0.00
_refine_ls_structure_factor_coef F
_refine_ls_weighting_details     'w = 1/σ²(F)'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_obs         0.0392
_reflns_number_observed          1079
_reflns_number_total             1079
_cod_data_source_file            sh1015.cif
_cod_data_source_block           sh1015_structure_1_of_1
_cod_depositor_comments
;
The following automatic conversions were performed:

'_refine_ls_weighting_scheme' value '1/\s^2^(F)' 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)'.

Automatic conversion script
Id: cif_fix_values 3143 2015-03-26 13:38:13Z robertas 
;
_cod_original_cell_volume        1287
_cod_database_code               2001371
loop_
_atom_site_label
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
Hg 0.25000 0.18949(5) 0.00000 0.0417
Cl 0.23740(10) 0.3981(2) 0.2493(2) 0.0476
C1 0.3757(5) 0.1674(8) 0.0460(10) 0.0443
N1 0.4435(4) 0.1550(10) 0.0699(9) 0.0588
N2 0.3824(4) 0.3005(8) 0.4920(10) 0.0571
C2 0.3828(6) 0.1430(10) 0.5010(10) 0.0674
C3 0.4381(6) 0.0890(10) 0.6400(10) 0.0629
H1 0.34223 0.33238 0.41896 0.060(10)
H2 0.37229 0.33864 0.58706 0.060(10)
H3 0.43253 0.33263 0.46588 0.060(10)
H4 0.43216 -.01514 0.63010 0.060(10)
H5 0.32518 0.10638 0.51150 0.060(10)
H6 0.40355 0.10112 0.40403 0.060(10)
H7 0.49337 0.12186 0.63158 0.060(10)
H8 0.41884 0.12661 0.73365 0.060(10)
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
C1 Hg Cl 93.3(3) no
Hg C1 N1 179.6(8) no
N2 C2 C3 111.5(8) no
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_publ_flag
Hg Cl 2.9010(10) no
Hg C1 2.065(4) no
Hg N1 3.176(4) no
C1 N1 1.111(6) no
C2 N2 1.444(7) no
C2 C3 1.518(7) no
H1 N2 0.920(10) no
H2 N2 0.920(10) no
H3 N2 0.920(10) no
