#------------------------------------------------------------------------------
#$Date: 2017-09-12 12:55:48 +0200 (mar 12 de sep de 2017) $
#$Revision: 200783 $
#$URL: svn://www.crystallography.net/cod/cif/2/01/88/2018885.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_2018885
loop_
_publ_author_name
'Quirós. Miguel'
'Enrique, Carmen'
_publ_section_title
;
 Structure of Dichloro(2-pyrimidinol-\kN,O)mercury(II)
;
_journal_coden_ASTM              ACSCEE
_journal_issue                   3
_journal_name_full
;
 Acta Crystallographica, Section C: Crystal Structure Communications
;
_journal_page_first              451
_journal_page_last               453
_journal_paper_doi               10.1107/s010827019200742x
_journal_volume                  49
_journal_year                    1993
_chemical_formula_sum            'C4 H4 Cl2 Hg N2 O'
_chemical_formula_weight         367.6
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2ybc'
_symmetry_space_group_name_H-M   'P 1 21/c 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     heavy
_atom_sites_solution_secondary   difmap
_cell_angle_alpha                90
_cell_angle_beta                 92.97(7)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   10.506(3)
_cell_length_b                   4.187(1)
_cell_length_c                   17.337(12)
_cell_measurement_temperature    295(2)
_cell_volume                     761.6(6)
_diffrn_measurement_device_type  'Siemens R3m/V'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_k_max       5
_diffrn_reflns_limit_k_min       -5
_diffrn_reflns_limit_l_max       20
_diffrn_reflns_limit_l_min       -20
_diffrn_reflns_number            8572
_diffrn_reflns_theta_max         30.00
_diffrn_reflns_theta_min         1.50
_exptl_absorpt_coefficient_mu    20.848
_exptl_absorpt_correction_T_max  0.1302
_exptl_absorpt_correction_T_min  0.0643
_exptl_absorpt_correction_type   empirical
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    3.206
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       needle
_exptl_crystal_F_000             656
_exptl_crystal_size_max          0.24
_exptl_crystal_size_mid          0.12
_exptl_crystal_size_min          0.11
_refine_diff_density_max         2.1
_refine_diff_density_min         -1.9
_refine_ls_extinction_coef       0.00030(8)
_refine_ls_extinction_method     Zachariasen
_refine_ls_goodness_of_fit_ref   1.40
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_reflns         1704
_refine_ls_R_factor_all          0.0805
_refine_ls_R_factor_gt           0.059
_refine_ls_shift/su_max          0.004
_refine_ls_shift/su_mean         0.001
_refine_ls_structure_factor_coef F
_refine_ls_weighting_details     'calc w=1/[σ²(Fo²)+0.001(Fo²)]'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_ref         0.068
_reflns_number_gt                1704
_reflns_number_total             2130
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            hg2hp.cif
_cod_data_source_block           hg2hp
_cod_database_code               2018885
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, 1/2+y, 1/2-z'
'-x, -y, -z'
'x, 1/2-y, 1/2+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
Hg Hg 0.18217(5) 0.2845(1) 0.33026(3) 0.0444(2) Uani
Cl1 Cl 0.0179(3) 0.6449(9) 0.3466(2) 0.049(1) Uani
Cl2 Cl 0.3348(3) -0.0413(9) 0.2781(2) 0.053(1) Uani
N1 N 0.2191(10) 0.1091(29) 0.4733(6) 0.044(3) Uani
C2 C 0.3326(12) 0.2620(30) 0.4871(7) 0.038(4) Uani
O2 O 0.3752(8) 0.4498(24) 0.4375(5) 0.048(3) Uani
N3 N 0.4005(10) 0.2001(25) 0.5564(6) 0.040(3) Uani
H3 H 0.4830 0.2957 0.5654 0.042 Uiso
C4 C 0.3559(12) 0.0147(31) 0.6106(7) 0.040(4) Uani
H4 H 0.4045 -0.0202 0.6583 0.042 Uiso
C5 C 0.2414(12) -0.1240(33) 0.5979(7) 0.042(4) Uani
H5 H 0.2061 -0.2561 0.6367 0.042 Uiso
C6 C 0.1755(11) -0.0736(32) 0.5284(8) 0.041(4) Uani
H6 H 0.0943 -0.1756 0.5193 0.042 Uiso
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
Hg 0.0392(3) 0.0517(4) 0.0420(3) 0.0063(3) -0.0017(2) -0.0046(3)
Cl1 0.037(2) 0.051(2) 0.058(2) 0.002(1) 0.000(1) -0.003(2)
Cl2 0.045(2) 0.065(2) 0.047(2) 0.007(2) -0.001(1) -0.010(2)
N1 0.037(5) 0.055(7) 0.039(6) 0.002(5) 0.002(5) 0.006(5)
C2 0.034(5) 0.049(7) 0.032(6) 0.012(5) -0.004(5) -0.004(5)
O2 0.041(5) 0.062(6) 0.039(5) -0.012(5) -0.007(4) 0.011(4)
N3 0.035(5) 0.050(6) 0.036(6) -0.007(5) 0.002(4) 0.008(5)
C4 0.040(6) 0.051(7) 0.029(6) 0.003(5) -0.002(5) 0.002(5)
C5 0.042(7) 0.049(7) 0.033(6) 0.003(6) 0.000(5) 0.004(5)
C6 0.028(5) 0.046(7) 0.048(7) -0.009(5) -0.001(5) -0.001(6)
loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
Cl1 Hg Cl2 164.1(1)
Cl1 Hg N1 98.2(3)
Cl2 Hg N1 97.7(3)
Hg N1 C2 96.9(8)
Hg N1 C6 144.3(8)
C2 N1 C6 118.5(11)
N1 C2 O2 120.7(11)
N1 C2 N3 118.0(11)
O2 C2 N3 121.3(11)
C2 N3 C4 122.6(11)
N3 C4 C5 119.0(11)
C4 C5 C6 118.9(12)
N1 C6 C5 123.0(11)
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
Hg Cl1 2.321(4)
Hg Cl2 2.324(4)
Hg N1 2.597(11)
N1 C2 1.364(16)
N1 C6 1.323(17)
C2 O2 1.264(16)
C2 N3 1.390(16)
N3 C4 1.323(17)
C4 C5 1.344(18)
C5 C6 1.374(17)
