#------------------------------------------------------------------------------
#$Date: 2016-02-20 22:30:07 +0200 (Sat, 20 Feb 2016) $
#$Revision: 176789 $
#$URL: svn://www.crystallography.net/cod/cif/2/22/43/2224305.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_2224305
loop_
_publ_author_name
'Figueiras, Carlos A. L.'
'Bomfim, João A. S.'
'Howie, R. Alan'
'Tiekink, Edward R. T.'
'Wardell, James L.'
_publ_section_title
Dichloridobis(1,10-phenanthroline-5,6-dione-κ²N,N')mercury(II)
_journal_coeditor_code           HY2254
_journal_issue                   12
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              m1645
_journal_paper_doi               10.1107/S1600536809049289
_journal_volume                  65
_journal_year                    2009
_chemical_formula_iupac          '[Hg Cl2 (C12 H6 N2 O2)2]'
_chemical_formula_moiety         'C24 H12 Cl2 Hg N4 O4'
_chemical_formula_sum            'C24 H12 Cl2 Hg N4 O4'
_chemical_formula_weight         691.87
_chemical_name_systematic
Dichloridobis(1,10-phenanthroline-5,6-dione-κ²N,N')mercury(II)
_space_group_IT_number           43
_symmetry_cell_setting           orthorhombic
_symmetry_space_group_name_Hall  'F 2 -2d'
_symmetry_space_group_name_H-M   'F 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
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_formula_units_Z            8
_cell_length_a                   8.2261(2)
_cell_length_b                   42.6761(11)
_cell_length_c                   12.6108(3)
_cell_measurement_reflns_used    18660
_cell_measurement_temperature    120(2)
_cell_measurement_theta_max      27.5
_cell_measurement_theta_min      2.9
_cell_volume                     4427.12(19)
_computing_cell_refinement
'DENZO (Otwinowski & Minor, 1997) and COLLECT (Hooft, 1998)'
_computing_data_collection       'COLLECT (Hooft, 1998)'
_computing_data_reduction
'DENZO (Otwinowski & Minor, 1997) and COLLECT (Hooft, 1998)'
_computing_molecular_graphics    'DIAMOND (Brandenburg, 1999)'
_computing_publication_material  'publCIF (Westrip, 2009)'
_computing_structure_refinement  'SHELXL97 (Sheldrick, 2008)'
_computing_structure_solution    'SHELXS97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      120(2)
_diffrn_detector_area_resol_mean 9.091
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measurement_device_type  'Nonius KappaCCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_radiation_monochromator  '10 cm confocal mirrors'
_diffrn_radiation_source         'Enraf Nonius FR591 rotating anode'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.075
_diffrn_reflns_av_sigmaI/netI    0.049
_diffrn_reflns_limit_h_max       8
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_k_max       55
_diffrn_reflns_limit_k_min       -55
_diffrn_reflns_limit_l_max       16
_diffrn_reflns_limit_l_min       -16
_diffrn_reflns_number            10751
_diffrn_reflns_theta_full        27.5
_diffrn_reflns_theta_max         27.5
_diffrn_reflns_theta_min         3.0
_diffrn_standards_decay_%        0
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    7.237
_exptl_absorpt_correction_T_max  0.651
_exptl_absorpt_correction_T_min  0.204
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(SADABS; Sheldrick, 1996)'
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    2.076
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             2640
_exptl_crystal_size_max          0.20
_exptl_crystal_size_mid          0.10
_exptl_crystal_size_min          0.06
_refine_diff_density_max         2.27
_refine_diff_density_min         -0.68
_refine_ls_abs_structure_details 'Flack (1983), 1163 Friedel pairs'
_refine_ls_abs_structure_Flack   -0.012(13)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.05
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     159
_refine_ls_number_reflns         2487
_refine_ls_number_restraints     1
_refine_ls_restrained_S_all      1.05
_refine_ls_R_factor_all          0.043
_refine_ls_R_factor_gt           0.037
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_max_lt       0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.0564P)²+3.1352P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.091
_refine_ls_wR_factor_ref         0.094
_reflns_number_gt                2239
_reflns_number_total             2487
_reflns_threshold_expression     I>2σ(I)
_cod_data_source_file            hy2254.cif
_cod_data_source_block           I
_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_enum 1527 2010-12-29 10:47:43Z saulius 

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_database_code               2224305
_cod_database_fobs_code          2224305
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, -y, z'
'x+1/4, -y+1/4, z+1/4'
'-x+1/4, y+1/4, z+1/4'
'x, y+1/2, z+1/2'
'-x, -y+1/2, z+1/2'
'x+1/4, -y+3/4, z+3/4'
'-x+1/4, y+3/4, z+3/4'
'x+1/2, y, z+1/2'
'-x+1/2, -y, z+1/2'
'x+3/4, -y+1/4, z+3/4'
'-x+3/4, y+1/4, z+3/4'
'x+1/2, y+1/2, z'
'-x+1/2, -y+1/2, z'
'x+3/4, -y+3/4, z+1/4'
'-x+3/4, y+3/4, z+1/4'
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_disorder_assembly
_atom_site_disorder_group
Hg Hg 0.0000 0.0000 0.48512(8) 0.04052(12) Uani d S 1 . .
Cl Cl1 0.1811(2) 0.03035(5) 0.61020(15) 0.0486(4) Uani d . 1 . .
O O1 -0.3649(8) 0.12440(15) 0.2228(6) 0.072(2) Uani d . 1 . .
O O2 -0.0592(10) 0.12581(18) 0.1361(7) 0.081(2) Uani d . 1 . .
N N1 -0.2157(8) 0.03565(16) 0.4299(5) 0.0406(14) Uani d . 1 . .
N N2 0.0815(7) 0.03486(14) 0.3337(4) 0.0399(13) Uani d . 1 . .
C C1 -0.3618(9) 0.03505(19) 0.4754(6) 0.0472(16) Uani d . 1 . .
H H1 -0.3840 0.0191 0.5258 0.057 Uiso calc R 1 . .
C C2 -0.4837(9) 0.0567(2) 0.4528(7) 0.050(2) Uani d . 1 . .
H H2 -0.5869 0.0554 0.4864 0.060 Uiso calc R 1 . .
C C3 -0.4507(11) 0.07993(18) 0.3806(6) 0.0459(17) Uani d . 1 . .
H H3 -0.5300 0.0955 0.3653 0.055 Uiso calc R 1 . .
C C4 -0.3014(10) 0.08061(18) 0.3300(6) 0.0435(16) Uani d . 1 . .
C C5 -0.2664(10) 0.1051(2) 0.2493(14) 0.057(3) Uani d . 1 . .
C C6 -0.0923(11) 0.1052(2) 0.1979(8) 0.059(2) Uani d . 1 . .
C C7 0.0217(9) 0.0800(2) 0.2297(7) 0.0450(17) Uani d . 1 . .
C C8 0.1742(11) 0.0790(2) 0.1830(6) 0.0482(18) Uani d . 1 . .
H H8 0.2071 0.0945 0.1335 0.058 Uiso calc R 1 . .
C C9 0.2777(9) 0.0545(2) 0.2110(6) 0.0453(18) Uani d . 1 . .
H H9 0.3818 0.0526 0.1792 0.054 Uiso calc R 1 . .
C C10 0.2257(10) 0.03325(19) 0.2861(7) 0.0437(17) Uani d . 1 . .
H H10 0.2965 0.0166 0.3047 0.052 Uiso calc R 1 . .
C C11 -0.0196(9) 0.05763(18) 0.3047(6) 0.0409(16) Uani d . 1 . .
C C12 -0.1850(9) 0.05809(16) 0.3578(7) 0.0413(14) Uani d . 1 . .
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'
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'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 '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
N1 Hg N1 . 2 146.8(3) ?
N1 Hg N2 . 2 87.6(2) ?
N1 Hg N2 2 2 66.9(2) ?
N1 Hg N2 . . 66.9(2) ?
N1 Hg N2 2 . 87.6(2) ?
N2 Hg N2 2 . 81.0(3) ?
N1 Hg Cl1 . . 106.71(16) ?
N1 Hg Cl1 2 . 93.95(16) ?
N2 Hg Cl1 2 . 159.31(13) ?
N2 Hg Cl1 . . 90.78(14) ?
N1 Hg Cl1 . 2 93.95(16) ?
N1 Hg Cl1 2 2 106.71(16) ?
N2 Hg Cl1 2 2 90.78(14) ?
N2 Hg Cl1 . 2 159.31(13) ?
Cl1 Hg Cl1 . 2 102.75(10) ?
C1 N1 C12 . . 118.3(7) ?
C1 N1 Hg . . 121.4(5) ?
C12 N1 Hg . . 120.0(5) ?
C11 N2 C10 . . 118.1(7) ?
C11 N2 Hg . . 118.3(5) ?
C10 N2 Hg . . 123.4(5) ?
N1 C1 C2 . . 123.3(8) ?
N1 C1 H1 . . 118.4 ?
C2 C1 H1 . . 118.4 ?
C3 C2 C1 . . 118.2(7) ?
C3 C2 H2 . . 120.9 ?
C1 C2 H2 . . 120.9 ?
C2 C3 C4 . . 119.8(7) ?
C2 C3 H3 . . 120.1 ?
C4 C3 H3 . . 120.1 ?
C3 C4 C12 . . 118.4(8) ?
C3 C4 C5 . . 120.1(7) ?
C12 C4 C5 . . 121.4(7) ?
O1 C5 C4 . . 122.8(9) ?
O1 C5 C6 . . 119.8(11) ?
C4 C5 C6 . . 117.4(8) ?
O2 C6 C7 . . 124.1(9) ?
O2 C6 C5 . . 118.3(9) ?
C7 C6 C5 . . 117.5(8) ?
C11 C7 C8 . . 119.4(8) ?
C11 C7 C6 . . 122.0(7) ?
C8 C7 C6 . . 118.6(8) ?
C7 C8 C9 . . 117.9(8) ?
C7 C8 H8 . . 121.0 ?
C9 C8 H8 . . 121.0 ?
C10 C9 C8 . . 118.6(7) ?
C10 C9 H9 . . 120.7 ?
C8 C9 H9 . . 120.7 ?
N2 C10 C9 . . 123.5(7) ?
N2 C10 H10 . . 118.3 ?
C9 C10 H10 . . 118.3 ?
N2 C11 C7 . . 122.5(7) ?
N2 C11 C12 . . 116.7(7) ?
C7 C11 C12 . . 120.8(7) ?
N1 C12 C4 . . 122.0(8) ?
N1 C12 C11 . . 117.3(7) ?
C4 C12 C11 . . 120.7(7) ?
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 N1 . 2.439(7) y
Hg N2 . 2.512(6) y
Hg Cl1 . 2.5270(19) y
O1 C5 . 1.203(11) ?
O2 C6 . 1.206(11) ?
N1 C1 . 1.332(10) ?
N1 C12 . 1.344(10) ?
N2 C11 . 1.330(10) ?
N2 C10 . 1.331(10) ?
C1 C2 . 1.393(12) ?
C1 H1 . 0.9500 ?
C2 C3 . 1.374(13) ?
C2 H2 . 0.9500 ?
C3 C4 . 1.384(11) ?
C3 H3 . 0.9500 ?
C4 C12 . 1.401(11) ?
C4 C5 . 1.487(15) ?
C5 C6 . 1.572(14) ?
C6 C7 . 1.483(12) ?
C7 C11 . 1.386(12) ?
C7 C8 . 1.387(12) ?
C8 C9 . 1.392(12) ?
C8 H8 . 0.9500 ?
C9 C10 . 1.380(11) ?
C9 H9 . 0.9500 ?
C10 H10 . 0.9500 ?
C11 C12 . 1.516(11) ?
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
C2 H2 Cl1 1_455 0.95 2.69 3.578(8) 156
C9 H9 Cl1 9_554 0.95 2.78 3.701(8) 164
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_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion
_geom_torsion_publ_flag
N1 Hg N1 C1 2 . . . 135.2(6) ?
N2 Hg N1 C1 2 . . . 96.6(6) ?
N2 Hg N1 C1 . . . . 177.8(6) ?
Cl1 Hg N1 C1 . . . . -98.6(6) ?
Cl1 Hg N1 C1 2 . . . 5.9(6) ?
N1 Hg N1 C12 2 . . . -50.0(5) ?
N2 Hg N1 C12 2 . . . -88.6(6) ?
N2 Hg N1 C12 . . . . -7.4(5) ?
Cl1 Hg N1 C12 . . . . 76.2(6) ?
Cl1 Hg N1 C12 2 . . . -179.2(5) ?
N1 Hg N2 C11 . . . . 7.4(5) ?
N1 Hg N2 C11 2 . . . 165.7(5) ?
N2 Hg N2 C11 2 . . . 98.7(5) ?
Cl1 Hg N2 C11 . . . . -100.4(5) ?
Cl1 Hg N2 C11 2 . . . 30.9(8) ?
N1 Hg N2 C10 . . . . -177.7(6) ?
N1 Hg N2 C10 2 . . . -19.5(6) ?
N2 Hg N2 C10 2 . . . -86.5(6) ?
Cl1 Hg N2 C10 . . . . 74.4(6) ?
Cl1 Hg N2 C10 2 . . . -154.2(5) ?
C12 N1 C1 C2 . . . . -0.6(12) ?
Hg N1 C1 C2 . . . . 174.3(6) ?
N1 C1 C2 C3 . . . . -0.5(12) ?
C1 C2 C3 C4 . . . . 2.2(12) ?
C2 C3 C4 C12 . . . . -2.7(11) ?
C2 C3 C4 C5 . . . . 178.2(9) ?
C3 C4 C5 O1 . . . . -2.1(18) ?
C12 C4 C5 O1 . . . . 178.8(11) ?
C3 C4 C5 C6 . . . . 177.9(9) ?
C12 C4 C5 C6 . . . . -1.1(16) ?
O1 C5 C6 O2 . . . . 3.5(19) ?
C4 C5 C6 O2 . . . . -176.5(10) ?
O1 C5 C6 C7 . . . . -177.1(11) ?
C4 C5 C6 C7 . . . . 2.9(16) ?
O2 C6 C7 C11 . . . . 177.0(10) ?
C5 C6 C7 C11 . . . . -2.3(14) ?
O2 C6 C7 C8 . . . . -2.6(15) ?
C5 C6 C7 C8 . . . . 178.0(9) ?
C11 C7 C8 C9 . . . . 2.5(12) ?
C6 C7 C8 C9 . . . . -177.8(8) ?
C7 C8 C9 C10 . . . . -2.2(12) ?
C11 N2 C10 C9 . . . . 2.3(12) ?
Hg N2 C10 C9 . . . . -172.5(6) ?
C8 C9 C10 N2 . . . . -0.2(12) ?
C10 N2 C11 C7 . . . . -1.9(11) ?
Hg N2 C11 C7 . . . . 173.2(6) ?
C10 N2 C11 C12 . . . . 177.9(7) ?
Hg N2 C11 C12 . . . . -7.0(8) ?
C8 C7 C11 N2 . . . . -0.5(12) ?
C6 C7 C11 N2 . . . . 179.8(8) ?
C8 C7 C11 C12 . . . . 179.7(7) ?
C6 C7 C11 C12 . . . . 0.0(12) ?
C1 N1 C12 C4 . . . . 0.1(11) ?
Hg N1 C12 C4 . . . . -174.9(5) ?
C1 N1 C12 C11 . . . . -178.1(6) ?
Hg N1 C12 C11 . . . . 6.9(9) ?
C3 C4 C12 N1 . . . . 1.6(11) ?
C5 C4 C12 N1 . . . . -179.4(9) ?
C3 C4 C12 C11 . . . . 179.8(7) ?
C5 C4 C12 C11 . . . . -1.2(13) ?
N2 C11 C12 N1 . . . . 0.3(10) ?
C7 C11 C12 N1 . . . . -179.9(7) ?
N2 C11 C12 C4 . . . . -178.0(7) ?
C7 C11 C12 C4 . . . . 1.9(11) ?
O1 C5 C6 O2 . . . . 3.5(19) ?
