#------------------------------------------------------------------------------
#$Date: 2016-02-20 05:06:23 +0200 (Sat, 20 Feb 2016) $
#$Revision: 176774 $
#$URL: svn://www.crystallography.net/cod/cif/2/20/37/2203720.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_2203720
loop_
_publ_author_name
'Nockemann, Peter'
'Meyer, Gerd'
_publ_section_title
;
 μ-Pyrazine-κ²N:N'-bis[diiodomercury(II)]
;
_journal_issue                   6
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              m749
_journal_page_last               m750
_journal_paper_doi               10.1107/S1600536804010426
_journal_volume                  60
_journal_year                    2004
_chemical_formula_iupac          '[Hg I4 (C4 H4 N2)]'
_chemical_formula_moiety         'C4 H4 Hg2 I4 N2'
_chemical_formula_sum            'C4 H4 Hg2 I4 N2'
_chemical_formula_weight         988.87
_chemical_name_systematic
;
μ-Pyrazine-κ²N:N'-bis[diiodomercury(II)]
;
_space_group_IT_number           2
_symmetry_cell_setting           triclinic
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                95.72(3)
_cell_angle_beta                 109.30(2)
_cell_angle_gamma                113.14(2)
_cell_formula_units_Z            1
_cell_length_a                   7.107(2)
_cell_length_b                   7.114(3)
_cell_length_c                   8.436(3)
_cell_measurement_reflns_used    2831
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      59.3
_cell_measurement_theta_min      5.3
_cell_volume                     357.0(2)
_computing_cell_refinement       'X-STEP32 (Stoe & Cie, 2000)'
_computing_data_collection       'X-AREA (Stoe & Cie, 2001)'
_computing_data_reduction        'X-RED (Stoe & Cie, 2001)'
_computing_molecular_graphics    'DIAMOND (Brandenburg, 1999)'
_computing_publication_material  SHELXL97
_computing_structure_refinement  'SHELXL97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS97 (Sheldrick, 1997)'
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full 0.952
_diffrn_measured_fraction_theta_max 0.952
_diffrn_measurement_device_type  'Stoe IPDS-I'
_diffrn_measurement_method       φ'
_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  0.0629
_diffrn_reflns_av_sigmaI/netI    0.0699
_diffrn_reflns_limit_h_max       8
_diffrn_reflns_limit_h_min       -8
_diffrn_reflns_limit_k_max       8
_diffrn_reflns_limit_k_min       -8
_diffrn_reflns_limit_l_max       10
_diffrn_reflns_limit_l_min       -10
_diffrn_reflns_number            2831
_diffrn_reflns_theta_full        25.99
_diffrn_reflns_theta_max         25.99
_diffrn_reflns_theta_min         2.65
_diffrn_standards_decay_%        0
_diffrn_standards_interval_count 0
_diffrn_standards_interval_time  0
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    30.088
_exptl_absorpt_correction_T_max  0.2606
_exptl_absorpt_correction_T_min  0.1127
_exptl_absorpt_correction_type   numerical
_exptl_absorpt_process_details   '(X-SHAPE; Stoe & Cie, 1998)'
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    4.600
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       Prism
_exptl_crystal_F_000             414
_exptl_crystal_size_max          0.2
_exptl_crystal_size_mid          0.2
_exptl_crystal_size_min          0.2
_refine_diff_density_max         4.224
_refine_diff_density_min         -1.494
_refine_ls_extinction_coef       0.020(2)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc²λ³/sin(2θ)]^-1/4^
_refine_ls_extinction_method     SHELXL97
_refine_ls_goodness_of_fit_ref   1.033
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     56
_refine_ls_number_reflns         1340
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.033
_refine_ls_R_factor_all          0.0760
_refine_ls_R_factor_gt           0.0591
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w = 1/[σ²(Fo²)+(0.1031P)²] where P = (Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1622
_refine_ls_wR_factor_ref         0.1713
_reflns_number_gt                996
_reflns_number_total             1340
_reflns_threshold_expression     I>2σ(I)
_cod_data_source_file            cf6345.cif
_cod_data_source_block           I
_cod_depositor_comments
;
The following automatic conversions were performed:
'_geom_bond_publ_flag' value 'Y' changed to 'y' according to
'/home/saulius/struct/CIF-dictionaries/cif_core.dic' dictionary named
'cif_core.dic' version 2.4.1 from 2010-06-29 (7
times).

'_geom_angle_publ_flag' value 'Y' changed to 'y' according to
'/home/saulius/struct/CIF-dictionaries/cif_core.dic' dictionary named
'cif_core.dic' version 2.4.1 from 2010-06-29 (8
times).

'_geom_torsion_publ_flag' value 'Y' changed to 'y' according to
'/home/saulius/struct/CIF-dictionaries/cif_core.dic' dictionary named
'cif_core.dic' version 2.4.1 from 2010-06-29 (2 times).

Automatic conversion script
Id: cif_fix_enum 1527 2010-12-29 10:47:43Z saulius 

The following automatic conversions were performed:

'_geom_bond_publ_flag' value 'Y' changed to 'y' according to
/home/saulius/struct/CIF-dictionaries/cif_core.dic dictionary named
'cif_core.dic' version 2.4.1 from 2010-06-29 (7
times).

'_geom_angle_publ_flag' value 'Y' changed to 'y' according
to /home/saulius/struct/CIF-dictionaries/cif_core.dic dictionary
named 'cif_core.dic' version 2.4.1 from 2010-06-29 (8
times).

'_geom_torsion_publ_flag' value 'Y' changed to 'y' according
to /home/saulius/struct/CIF-dictionaries/cif_core.dic dictionary
named 'cif_core.dic' version 2.4.1 from 2010-06-29 (2 times).

Automatic conversion script
Id: cif_fix_values 1715 2011-07-08 13:25:40Z adriana 
;
_cod_original_sg_symbol_H-M      P-1
_cod_database_code               2203720
_cod_database_fobs_code          2203720
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
_atom_site_adp_type
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_occupancy
_atom_site_type_symbol
Hg -0.09166(16) 0.72336(16) 0.11333(12) 0.0566(4) Uani d . 1 Hg
I1 -0.3363(3) 0.6370(3) 0.2928(2) 0.0589(5) Uani d . 1 I
I2 0.0411(3) 0.7571(3) -0.1432(2) 0.0566(5) Uani d . 1 I
N 0.290(3) 0.901(3) 0.358(2) 0.045(4) Uani d . 1 N
C1 0.331(4) 0.846(4) 0.508(3) 0.054(5) Uani d . 1 C
H1 0.2145 0.7350 0.5188 0.064 Uiso calc R 1 H
C2 0.464(4) 1.056(3) 0.351(3) 0.048(5) Uani d . 1 C
H2 0.4475 1.1011 0.2499 0.057 Uiso calc R 1 H
loop_
_atom_site_aniso_label
_atom_site_aniso_U_11
_atom_site_aniso_U_22
_atom_site_aniso_U_33
_atom_site_aniso_U_12
_atom_site_aniso_U_13
_atom_site_aniso_U_23
Hg 0.0530(7) 0.0709(8) 0.0492(6) 0.0264(5) 0.0258(5) 0.0190(4)
I1 0.0625(10) 0.0598(10) 0.0671(10) 0.0294(9) 0.0380(8) 0.0200(7)
I2 0.0756(12) 0.0579(10) 0.0529(9) 0.0343(9) 0.0386(8) 0.0202(7)
N 0.045(10) 0.052(11) 0.038(9) 0.021(9) 0.021(8) 0.011(8)
C1 0.044(13) 0.059(14) 0.057(14) 0.018(12) 0.021(11) 0.027(11)
C2 0.051(13) 0.045(12) 0.036(10) 0.017(11) 0.010(9) 0.010(9)
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
Hg Hg -2.3894 9.2266 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
I I -0.4742 1.8119 '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'
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'
loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle
_geom_angle_publ_flag
N Hg I1 . . 99.5(4) y
N Hg I2 . . 97.1(4) y
I1 Hg I2 . . 163.41(7) y
C2 N C1 . . 114.8(19) y
C2 N Hg . . 123.3(14) y
C1 N Hg . . 121.9(15) y
N C1 C2 . 2_676 124(2) y
N C1 H1 . . 118.0 ?
C2 C1 H1 2_676 . 118.0 ?
N C2 C1 . 2_676 121(2) y
N C2 H2 . . 119.3 ?
C1 C2 H2 2_676 . 119.3 ?
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 N . 2.511(18) y
Hg I1 . 2.6036(19) y
Hg I2 . 2.6278(19) y
N C2 . 1.32(3) y
N C1 . 1.33(3) y
C1 C2 2_676 1.38(3) y
C1 H1 . 0.93 ?
C2 C1 2_676 1.38(3) y
C2 H2 . 0.93 ?
loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion_site_symmetry_4
_geom_torsion
_geom_torsion_publ_flag
I1 Hg N C2 . -146.8(16) ?
I2 Hg N C2 . 33.2(16) y
I1 Hg N C1 . 31.7(17) y
I2 Hg N C1 . -148.2(16) ?
C2 N C1 C2 2_676 1(4) ?
Hg N C1 C2 2_676 -177.7(17) ?
C1 N C2 C1 2_676 -1(4) ?
Hg N C2 C1 2_676 177.7(16) ?
