#------------------------------------------------------------------------------
#$Date: 2016-02-21 02:03:34 +0200 (Sun, 21 Feb 2016) $
#$Revision: 176798 $
#$URL: svn://www.crystallography.net/cod/cif/2/23/41/2234188.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_2234188
loop_
_publ_author_name
'Eshtiagh-Hosseini, Hossein'
'Yousefi, Zakieh'
'Janiak, Agnieszka'
_publ_section_title
;
 Poly[(μ₂-2-aminopyrimidine-κ²N¹:N³)di-μ₂-chlorido-mercury(II)]
;
_journal_coeditor_code           GK2458
_journal_issue                   4
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              m385
_journal_page_last               m386
_journal_paper_doi               10.1107/S1600536812008793
_journal_volume                  68
_journal_year                    2012
_chemical_formula_iupac          '[Hg Cl2 (C4 H5 N3)]'
_chemical_formula_moiety         'C4 H5 Cl2 Hg N3'
_chemical_formula_sum            'C4 H5 Cl2 Hg N3'
_chemical_formula_weight         366.60
_chemical_name_systematic
;
Poly[(μ₂-2-aminopyrimidine-κ²N¹:N³)di-μ₂-
chlorido-mercury(II)]
;
_space_group_IT_number           11
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2yb'
_symmetry_space_group_name_H-M   'P 1 21/m 1'
_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                 96.814(2)
_cell_angle_gamma                90.00
_cell_formula_units_Z            2
_cell_length_a                   3.83170(10)
_cell_length_b                   14.1366(3)
_cell_length_c                   7.0773(2)
_cell_measurement_reflns_used    3794
_cell_measurement_temperature    294.00(10)
_cell_measurement_theta_max      29.01
_cell_measurement_theta_min      2.88
_cell_volume                     380.650(17)
_computing_cell_refinement
;
CrysAlis PRO (Agilent, 2011)
;
_computing_data_collection
;
CrysAlis PRO (Agilent, 2011)
;
_computing_data_reduction
;
CrysAlis PRO (Agilent, 2011)
;
_computing_molecular_graphics
;
Mercury (Macrae et al., 2008)
;
_computing_publication_material
;
publCIF (Westrip, 2010)
;
_computing_structure_refinement
;
SHELXL97 (Sheldrick, 2008)
;
_computing_structure_solution
;
SHELXS97 (Sheldrick, 2008)
;
_diffrn_ambient_temperature      294.00(10)
_diffrn_detector_area_resol_mean 16.1544
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 0.940
_diffrn_measurement_device_type  'Oxford Diffraction Xcalibur E'
_diffrn_measurement_method       'ω scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'Enhance (Mo) X-ray Source'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0332
_diffrn_reflns_av_sigmaI/netI    0.0161
_diffrn_reflns_limit_h_max       4
_diffrn_reflns_limit_h_min       -5
_diffrn_reflns_limit_k_max       19
_diffrn_reflns_limit_k_min       -18
_diffrn_reflns_limit_l_max       9
_diffrn_reflns_limit_l_min       -9
_diffrn_reflns_number            9437
_diffrn_reflns_theta_full        26.00
_diffrn_reflns_theta_max         29.01
_diffrn_reflns_theta_min         2.88
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    20.840
_exptl_absorpt_correction_T_max  1.000
_exptl_absorpt_correction_T_min  0.160
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
(CrysAlis PRO; Agilent, 2011)
;
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    3.198
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       needle
_exptl_crystal_F_000             328
_exptl_crystal_size_max          0.45
_exptl_crystal_size_mid          0.04
_exptl_crystal_size_min          0.02
_refine_diff_density_max         0.837
_refine_diff_density_min         -1.011
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.122
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     52
_refine_ls_number_reflns         992
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.122
_refine_ls_R_factor_all          0.0237
_refine_ls_R_factor_gt           0.0195
_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)+(0.0245P)²+0.3601P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0474
_refine_ls_wR_factor_ref         0.0493
_reflns_number_gt                867
_reflns_number_total             992
_reflns_threshold_expression     I>2sigma(I)
_iucr_refine_instructions_details
;
TITL z15 in P2(1)/m
CELL 0.71073   3.8317  14.1366   7.0773  90.000  96.814  90.000
ZERR    2.00   0.0001   0.0003   0.0002   0.000   0.002   0.000
LATT  1
SYMM -X, 0.5+Y, -Z
SFAC C H N CL HG
UNIT 8 10 6 4 2
L.S. 20
BOND $h
FMAP 2
PLAN 20
EQIV $1 1-X, 1-Y, -Z
HTAB N1 H1
HTAB H1 CL1_$1
HTAB N1 CL1_$1
Acta 52
WGHT    0.024500    0.360100
FVAR       0.45608
HG1   5    0.000000    0.500000    0.000000    10.50000    0.02661    0.03241 =
         0.03432    0.00342    0.00197    0.00086
CL1   4    0.445270    0.446664    0.243605    11.00000    0.03048    0.02972 =
         0.02872    0.00194    0.00361    0.00223
C1    1    0.077472    0.750000    0.087864    10.50000    0.02314    0.02307 =
         0.02782    0.00000    0.00038    0.00000
N1    3    0.192551    0.750000   -0.083755    10.50000    0.05083    0.02182 =
         0.03669    0.00000    0.01748    0.00000
AFIX   3
H1    2    0.297231    0.691500   -0.117645    11.00000   -1.20000
AFIX   0
N2    3    0.020205    0.665351    0.167655    11.00000    0.03466    0.02188 =
         0.02609    0.00069    0.00141   -0.00054
C4    1   -0.135492    0.750000    0.434195    10.50000    0.04306    0.03974 =
         0.02373    0.00000    0.00711    0.00000
AFIX  43
H4    2   -0.205352    0.750000    0.555633    10.50000   -1.20000
AFIX   0
C3    1   -0.082051    0.667690    0.341294    11.00000    0.04041    0.02925 =
         0.02805    0.00359    0.00248   -0.00551
AFIX  43
H3    2   -0.118496    0.610711    0.401646    11.00000   -1.20000
HKLF 4
;
_cod_data_source_file            gk2458.cif
_cod_data_source_block           I
_cod_original_sg_symbol_H-M      'P 21/m'
_cod_database_code               2234188
_cod_database_fobs_code          2234188
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, y+1/2, -z'
'-x, -y, -z'
'x, -y-1/2, z'
loop_
_atom_site_type_symbol
_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_symmetry_multiplicity
Hg Hg1 0.0000 0.5000 0.0000 0.03124(9) Uani d S 1 2
Cl Cl1 0.4453(2) 0.44666(6) 0.24361(12) 0.02963(19) Uani d . 1 1
C C1 0.0775(12) 0.7500 0.0879(7) 0.0249(10) Uani d S 1 2
N N1 0.1926(13) 0.7500 -0.0838(7) 0.0355(10) Uani d S 1 2
H H1 0.2972 0.6915 -0.1176 0.043 Uiso d R 1 1
N N2 0.0202(8) 0.6654(2) 0.1677(4) 0.0277(6) Uani d . 1 1
C C4 -0.1355(15) 0.7500 0.4342(8) 0.0353(12) Uani d S 1 2
H H4 -0.2054 0.7500 0.5556 0.042 Uiso calc SR 1 2
C C3 -0.0821(10) 0.6677(3) 0.3413(5) 0.0327(8) Uani d . 1 1
H H3 -0.1185 0.6107 0.4016 0.039 Uiso calc R 1 1
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
Hg1 0.02661(13) 0.03241(14) 0.03432(14) 0.00086(7) 0.00197(9) 0.00342(8)
Cl1 0.0305(4) 0.0297(4) 0.0287(4) 0.0022(3) 0.0036(3) 0.0019(4)
C1 0.023(2) 0.023(2) 0.028(3) 0.000 0.000(2) 0.000
N1 0.051(3) 0.022(2) 0.037(3) 0.000 0.017(2) 0.000
N2 0.0347(16) 0.0219(15) 0.0261(15) -0.0005(12) 0.0014(12) 0.0007(12)
C4 0.043(3) 0.040(3) 0.024(3) 0.000 0.007(2) 0.000
C3 0.040(2) 0.029(2) 0.0280(19) -0.0055(16) 0.0025(16) 0.0036(16)
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'
Cl Cl 0.1484 0.1585 '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_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle
_geom_angle_publ_flag
Cl1 Hg1 Cl1 3_565 . 180.00(3) n
Cl1 Hg1 N2 3_565 3_565 88.55(7) n
Cl1 Hg1 N2 . 3_565 91.45(7) y
Cl1 Hg1 N2 3_565 . 91.45(7) n
Cl1 Hg1 N2 . . 88.55(7) y
N2 Hg1 N2 3_565 . 180.0 y
Cl1 Hg1 Cl1 3_565 3_665 90.00(3) n
Cl1 Hg1 Cl1 . 3_665 90.00(3) n
N2 Hg1 Cl1 3_565 3_665 87.05(7) n
N2 Hg1 Cl1 . 3_665 92.95(7) y
Cl1 Hg1 Cl1 3_565 1_455 90.00(3) n
Cl1 Hg1 Cl1 . 1_455 90.00(3) y
N2 Hg1 Cl1 3_565 1_455 92.95(7) n
N2 Hg1 Cl1 . 1_455 87.05(7) y
Cl1 Hg1 Cl1 3_665 1_455 180.00(3) n
Hg1 Cl1 Hg1 . 1_655 90.00(3) n
N1 C1 N2 . . 117.7(2) n
N1 C1 N2 . 4_575 117.7(2) n
N2 C1 N2 . 4_575 124.5(5) n
C1 N1 H1 . . 114.7 n
C3 N2 C1 . . 116.3(4) n
C3 N2 Hg1 . . 116.3(2) n
C1 N2 Hg1 . . 126.8(3) n
C3 C4 C3 . 4_575 117.1(5) n
C3 C4 H4 . . 121.4 n
C3 C4 H4 4_575 . 121.4 n
N2 C3 C4 . . 122.9(4) n
N2 C3 H3 . . 118.6 n
C4 C3 H3 . . 118.6 n
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
Hg1 Cl1 3_565 2.3987(8) n
Hg1 Cl1 . 2.3987(8) y
Hg1 N2 3_565 2.618(3) n
Hg1 N2 . 2.618(3) y
Hg1 Cl1 3_665 2.9881(9) n
Hg1 Cl1 1_455 2.9881(9) y
Cl1 Hg1 1_655 2.9881(9) n
C1 N1 . 1.340(6) n
C1 N2 . 1.352(4) n
C1 N2 4_575 1.352(4) n
N1 H1 . 0.9618 n
N2 C3 . 1.334(5) n
C4 C3 . 1.364(5) n
C4 C3 4_575 1.364(5) n
C4 H4 . 0.9300 n
C3 H3 . 0.9300 n
loop_
_geom_hbond_atom_site_label_D
_geom_hbond_atom_site_label_H
_geom_hbond_atom_site_label_A
_geom_hbond_site_symmetry_A
_geom_hbond_distance_DH
_geom_hbond_distance_HA
_geom_hbond_distance_DA
_geom_hbond_angle_DHA
N1 H1 Cl1 3_665 0.96 2.41 3.363(3) 173
