#------------------------------------------------------------------------------
#$Date: 2016-03-24 02:43:35 +0200 (Thu, 24 Mar 2016) $
#$Revision: 179593 $
#$URL: svn://www.crystallography.net/cod/cif/4/50/57/4505781.cif $
#------------------------------------------------------------------------------
#
# This file is available in the Crystallography Open Database (COD),
# http://www.crystallography.net/
#
# All data on this site have been placed in the public domain by the
# contributors.
#
data_4505781
loop_
_publ_author_name
'Batten, Stuart R.'
'Harris, Alexander R.'
'Murray, Keith S.'
'Smith, Jonathan P.'
_publ_contact_author
'; Dr. Stuart R. Batten School of Chemistry PO Box 23 Monash University 3800 AUSTRALIA ;'
_publ_section_title
;
 Crystal Engineering with Mercuric Chloride
;
_journal_issue                   2
_journal_name_full               'Crystal Growth & Design'
_journal_page_first              87
_journal_paper_doi               10.1021/cg0155696
_journal_volume                  2
_journal_year                    2002
_chemical_formula_sum            'C6 H12 Cl4 Hg2 N4'
_chemical_formula_weight         683.18
_chemical_name_systematic        ?
_space_group_IT_number           70
_symmetry_cell_setting           orthorhombic
_symmetry_space_group_name_Hall  '-F 2uv 2vw'
_symmetry_space_group_name_H-M   'F d d d :2'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                90.00
_cell_angle_beta                 90.00
_cell_angle_gamma                90.00
_cell_formula_units_Z            8
_cell_length_a                   7.4584(2)
_cell_length_b                   10.8110(5)
_cell_length_c                   31.7206(13)
_cell_measurement_temperature    123(2)
_cell_volume                     2557.72(17)
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      123(2)
_diffrn_measured_fraction_theta_full 0.981
_diffrn_measured_fraction_theta_max 0.979
_diffrn_measurement_device_type  'Nonius KappaCCD'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0984
_diffrn_reflns_av_sigmaI/netI    0.0532
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_h_min       -8
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_l_max       40
_diffrn_reflns_limit_l_min       -45
_diffrn_reflns_number            4076
_diffrn_reflns_theta_full        30.00
_diffrn_reflns_theta_max         30.52
_diffrn_reflns_theta_min         3.38
_exptl_absorpt_coefficient_mu    24.793
_exptl_absorpt_correction_T_max  0.2989
_exptl_absorpt_correction_T_min  0.0899
_exptl_absorpt_correction_type   face-indexed
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    3.548
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       rod
_exptl_crystal_F_000             2432
_exptl_crystal_size_max          0.275
_exptl_crystal_size_mid          0.10
_exptl_crystal_size_min          0.05
_refine_diff_density_max         2.421
_refine_diff_density_min         -4.897
_refine_diff_density_rms         0.538
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.136
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     51
_refine_ls_number_reflns         968
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.136
_refine_ls_R_factor_all          0.0330
_refine_ls_R_factor_gt           0.0290
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.0428P)²+31.8055P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0768
_refine_ls_wR_factor_ref         0.0775
_reflns_number_gt                948
_reflns_number_total             968
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            cg0155696_s1.cif
_cod_data_source_block           (HgCl2)2hmt
_cod_depositor_comments
;
The following automatic conversions were performed:

'_symmetry_cell_setting' value 'Orthorhombic' changed to
'orthorhombic' according to
/home/saulius/struct/CIF-dictionaries/cif_core.dic dictionary named
'cif_core.dic' version 2.4.1 from 2010-06-29.

Automatic conversion script
Id: cif_fix_values 1715 2011-07-08 13:25:40Z adriana 
;
_cod_original_sg_symbol_H-M      Fddd
_cod_database_code               4505781
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x+3/4, -y+3/4, z'
'-x+3/4, y, -z+3/4'
'x, -y+3/4, -z+3/4'
'x, y+1/2, z+1/2'
'-x+3/4, -y+5/4, z+1/2'
'-x+3/4, y+1/2, -z+5/4'
'x, -y+5/4, -z+5/4'
'x+1/2, y, z+1/2'
'-x+5/4, -y+3/4, z+1/2'
'-x+5/4, y, -z+5/4'
'x+1/2, -y+3/4, -z+5/4'
'x+1/2, y+1/2, z'
'-x+5/4, -y+5/4, z'
'-x+5/4, y+1/2, -z+3/4'
'x+1/2, -y+5/4, -z+3/4'
'-x, -y, -z'
'x-3/4, y-3/4, -z'
'x-3/4, -y, z-3/4'
'-x, y-3/4, z-3/4'
'-x, -y+1/2, -z+1/2'
'x-3/4, y-1/4, -z+1/2'
'x-3/4, -y+1/2, z-1/4'
'-x, y-1/4, z-1/4'
'-x+1/2, -y, -z+1/2'
'x-1/4, y-3/4, -z+1/2'
'x-1/4, -y, z-1/4'
'-x+1/2, y-3/4, z-1/4'
'-x+1/2, -y+1/2, -z'
'x-1/4, y-1/4, -z'
'x-1/4, -y+1/2, z-3/4'
'-x+1/2, y-1/4, z-3/4'
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
Hg1 Hg 0.8750 0.8750 0.541854(7) 0.01185(12) Uani 1 2 d S
Cl1 Cl 1.16936(17) 0.95016(10) 0.53512(3) 0.0143(2) Uani 1 1 d .
N1 N 1.0090(6) 0.7053(3) 0.59751(11) 0.0109(6) Uani 1 1 d .
C1 C 0.8973(10) 0.6250 0.6250 0.0116(12) Uani 1 2 d S
H1 H 0.788(15) 0.568(10) 0.607(3) 0.04(3) Uiso 1 1 d .
C2 C 1.1250 0.7808(6) 0.6250 0.0119(13) Uani 1 2 d S
H2 H 1.206(8) 0.835(6) 0.6093(19) 0.001(12) Uiso 1 1 d .
C3 C 1.1250 0.6250 0.5712(2) 0.0104(12) Uani 1 2 d S
H3 H 1.209(11) 0.698(6) 0.554(2) 0.016(16) Uiso 1 1 d .
loop_
_atom_site_aniso_label
_atom_site_aniso_U_11
_atom_site_aniso_U_22
_atom_site_aniso_U_33
_atom_site_aniso_U_23
_atom_site_aniso_U_13
_atom_site_aniso_U_12
Hg1 0.00930(17) 0.01266(16) 0.01359(17) 0.000 0.000 -0.00044(6)
Cl1 0.0107(5) 0.0171(4) 0.0150(4) 0.0056(4) -0.0020(4) -0.0020(4)
N1 0.0123(17) 0.0099(15) 0.0104(14) -0.0019(12) -0.0019(12) 0.0017(12)
C1 0.004(3) 0.014(3) 0.017(3) -0.004(2) 0.000 0.000
C2 0.020(4) 0.002(2) 0.013(3) 0.000 -0.004(2) 0.000
C3 0.011(3) 0.012(3) 0.009(2) 0.000 0.000 0.0041(18)
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Hg Hg -2.3894 9.2266 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cl Cl 0.1484 0.1585 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
Cl1 Hg1 Cl1 169.57(5) 2_665 .
N1 Hg1 N1 99.60(15) . 2_665
Cl1 Hg Cl1 79.49(4) . 17_776
Cl1 Hg1 Cl1 76.33(4) 17_776 30_556
N1 Hg1 Cl1 87.09(9) . .
N1 Hg1 Cl1 162.68(9) . 17_776
Hg1 Cl1 Hg1 100.51(4) . 17_776
C1 N1 Hg1 124.5(3) . .
C2 N1 Hg1 103.0(3) . .
C3 N1 Hg1 104.1(3) . .
C2 N1 C3 108.3(3) . .
C2 N1 C1 107.8(3) . .
C3 N1 C1 108.4(3) . .
N1 C1 N1 111.8(6) 8 .
N1 C1 H1 112(5) 8 .
N1 C1 H1 114(5) . .
N1 C2 N1 112.8(5) 11_655 .
N1 C2 H2 106(4) 11_655 .
N1 C2 H2 113(4) . .
N1 C3 N1 111.5(5) . 14_655
N1 C3 H3 101(4) . .
N1 C3 H3 111(4) 14_655 .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Hg1 Cl1 2.3507(12) 2_665
Hg1 Cl1 2.3507(12) .
Hg1 N1 2.735(4) .
Hg1 N1 2.735(4) 2_665
Hg1 Cl1 3.1054(11) 17_776
Hg1 Cl1 3.1054(11) 30_556
N1 C2 1.474(5) .
N1 C3 1.483(5) .
N1 C1 1.486(6) .
C1 N1 1.486(6) 8
C1 H1 1.17(10) .
C2 N1 1.474(5) 11_655
C2 H2 0.98(6) .
C3 N1 1.483(5) 14_655
C3 H3 1.15(7) .
