#------------------------------------------------------------------------------
#$Date: 2016-03-26 15:32:09 +0100 (Sat 26 de Mar de 2016) $
#$Revision: 180341 $
#$URL: svn://www.crystallography.net/cod/cif/7/20/10/7201025.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_7201025
loop_
_publ_author_name
'Mahmoudi, Ghodrat'
'Morsali, Ali'
_publ_section_title
;
 Mercury(II) metal--organic coordination polymers with pyrazine
 derivatives
;
_journal_issue                   9
_journal_name_full               CrystEngComm
_journal_page_first              1868
_journal_paper_doi               10.1039/b903457a
_journal_volume                  11
_journal_year                    2009
_chemical_formula_moiety         '0.5(C4 H4 Hg2 I4 N2)'
_chemical_formula_sum            'C2 H2 Hg I2 N'
_chemical_formula_weight         494.44
_chemical_name_systematic
;
?
;
_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                109.362(4)
_cell_angle_beta                 96.040(4)
_cell_angle_gamma                112.625(3)
_cell_formula_units_Z            2
_cell_length_a                   7.0171(12)
_cell_length_b                   7.0163(12)
_cell_length_c                   8.3634(14)
_cell_measurement_reflns_used    4860
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      30.609
_cell_measurement_theta_min      2.68
_cell_volume                     345.53(10)
_computing_cell_refinement       'SAINT+ 6.45 (Bruker, 2003)'
_computing_data_collection       'SMART 5.630 (Bruker, 1997-2002)'
_computing_data_reduction        'SAINT+ 6.45'
_computing_molecular_graphics    'SHELXTL 6.14'
_computing_publication_material  'SHELXTL 6.14'
_computing_structure_refinement  'SHELXTL 6.14'
_computing_structure_solution    'SHELXTL 6.14 (Bruker, 2000-2003)'
_diffrn_ambient_temperature      100(2)
_diffrn_measured_fraction_theta_full 0.997
_diffrn_measured_fraction_theta_max 0.997
_diffrn_measurement_device_type  'Bruker AXS SMART APEX CCD diffractometer'
_diffrn_measurement_method       'ω 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  0.0000
_diffrn_reflns_av_sigmaI/netI    0.0239
_diffrn_reflns_limit_h_max       9
_diffrn_reflns_limit_h_min       -9
_diffrn_reflns_limit_k_max       8
_diffrn_reflns_limit_k_min       -9
_diffrn_reflns_limit_l_max       11
_diffrn_reflns_limit_l_min       0
_diffrn_reflns_number            7573
_diffrn_reflns_theta_full        28.28
_diffrn_reflns_theta_max         28.28
_diffrn_reflns_theta_min         2.68
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    31.085
_exptl_absorpt_correction_T_max  0.211
_exptl_absorpt_correction_T_min  0.084
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'TWINABS in SAINT+ (Bruker, 2003)'
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    4.752
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             414.0
_exptl_crystal_size_max          0.10
_exptl_crystal_size_mid          0.08
_exptl_crystal_size_min          0.05
_refine_diff_density_max         4.509
_refine_diff_density_min         -6.006
_refine_diff_density_rms         0.693
_refine_ls_extinction_coef       0.0073(11)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc²λ³/sin(2θ)]^-1/4^
_refine_ls_extinction_method     SHELXL
_refine_ls_goodness_of_fit_ref   1.069
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     57
_refine_ls_number_reflns         1824
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.069
_refine_ls_R_factor_all          0.0510
_refine_ls_R_factor_gt           0.0503
_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)+(0.1068P)²+3.0279P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1333
_refine_ls_wR_factor_ref         0.1358
_reflns_number_gt                1787
_reflns_number_total             1824
_reflns_threshold_expression     I>2σ(I)
_cod_data_source_file            b903457a.txt
_cod_data_source_block           07mz188m
_cod_depositor_comments
;
The following automatic conversions were performed:
'_symmetry_cell_setting' value 'Triclinic' changed to 'triclinic'
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_enum 1527 2010-12-29 10:47:43Z saulius 
;
_cod_original_sg_symbol_H-M      P-1
_cod_database_code               7201025
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, -y, -z'
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
_atom_site_disorder_assembly
_atom_site_disorder_group
C1 C 0.3410(18) 0.829(2) 1.0086(16) 0.015(2) Uani 1 1 d . . .
H1 H 0.2274 0.7085 1.0193 0.018 Uiso 1 1 calc R . .
C2 C 0.4402(17) 1.039(2) 1.1489(16) 0.015(2) Uani 1 1 d . . .
H2 H 0.3923 1.0604 1.2527 0.018 Uiso 1 1 calc R . .
Hg1 Hg 0.22489(7) 0.40615(7) 0.61288(6) 0.0140(2) Uani 1 1 d . . .
I1 I 0.25709(11) 0.54110(14) 0.35328(10) 0.0140(2) Uani 1 1 d . . .
I2 I 0.13643(11) 0.15865(13) 0.79441(10) 0.0144(2) Uani 1 1 d . . .
N1 N 0.4001(15) 0.7909(16) 0.8601(13) 0.0110(17) Uani 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
C1 0.013(5) 0.015(6) 0.010(5) -0.001(4) 0.002(4) 0.004(4)
C2 0.008(5) 0.015(6) 0.012(5) -0.001(4) 0.000(4) 0.002(4)
Hg1 0.0180(3) 0.0112(3) 0.0088(3) 0.0016(2) 0.00413(19) 0.0045(2)
I1 0.0133(4) 0.0183(4) 0.0105(4) 0.0059(3) 0.0039(3) 0.0070(3)
I2 0.0144(4) 0.0142(4) 0.0140(4) 0.0057(3) 0.0045(3) 0.0058(3)
N1 0.015(4) 0.010(4) 0.009(4) 0.003(4) 0.004(4) 0.007(4)
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'
I I -0.4742 1.8119 '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'
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
_geom_angle_publ_flag
N1 C1 C2 121.9(12) . . ?
N1 C1 H1 119.0 . . ?
C2 C1 H1 119.0 . . ?
N1 C2 C1 120.8(12) 2_677 . ?
N1 C2 H2 119.6 2_677 . ?
C1 C2 H2 119.6 . . ?
N1 Hg1 I2 99.5(2) . . ?
N1 Hg1 I1 97.1(2) . . ?
I2 Hg1 I1 163.48(3) . . ?
C2 N1 C1 117.3(10) 2_677 . ?
C2 N1 Hg1 121.6(8) 2_677 . ?
C1 N1 Hg1 121.1(8) . . ?
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
C1 N1 1.327(15) . ?
C1 C2 1.388(17) . ?
C1 H1 0.9500 . ?
C2 N1 1.317(16) 2_677 ?
C2 H2 0.9500 . ?
Hg1 N1 2.507(10) . ?
Hg1 I2 2.6121(9) . ?
Hg1 I1 2.6388(8) . ?
N1 C2 1.317(16) 2_677 ?
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
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
N1 C1 C2 N1 -0.8(19) . . . 2_677 ?
C2 C1 N1 C2 0.8(19) . . . 2_677 ?
C2 C1 N1 Hg1 178.1(8) . . . . ?
I2 Hg1 N1 C2 145.5(8) . . . 2_677 ?
I1 Hg1 N1 C2 -35.2(8) . . . 2_677 ?
I2 Hg1 N1 C1 -31.7(9) . . . . ?
I1 Hg1 N1 C1 147.6(8) . . . . ?
