#------------------------------------------------------------------------------
#$Date: 2016-03-24 02:04:51 +0200 (Thu, 24 Mar 2016) $
#$Revision: 179555 $
#$URL: svn://www.crystallography.net/cod/cif/4/50/24/4502496.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_4502496
loop_
_publ_author_name
'Ma, Qi'
'Zhu, Miaoli'
'Yuan, Caixia'
'Feng, Sisi'
'Lu, Liping'
'Wang, Qingming'
_publ_section_title
;
 A Molecular Helix: Self-Assembly of Coordination Polymers from d10Metal
 Ions and 1,10-Phenanthroline-5,6-dione (pdon) with the Bridges of
 SCN−and Cl−Anions
;
_journal_issue                   4
_journal_name_full               'Crystal Growth & Design'
_journal_page_first              1706
_journal_paper_doi               10.1021/cg901297y
_journal_volume                  10
_journal_year                    2010
_chemical_formula_sum            'C24 H12 Cl2 Hg N4 O4'
_chemical_formula_weight         691.87
_chemical_name_systematic
; 
 ? 
;
_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                90.00
_cell_angle_beta                 90.00
_cell_angle_gamma                90.00
_cell_formula_units_Z            8
_cell_length_a                   42.098(4)
_cell_length_b                   8.3101(8)
_cell_length_c                   12.9061(8)
_cell_measurement_reflns_used    1512
_cell_measurement_temperature    298(2)
_cell_measurement_theta_max      21.08
_cell_measurement_theta_min      2.95
_cell_volume                     4515.1(7)
_computing_cell_refinement       'Bruker SMART'
_computing_data_collection       'Bruker SMART'
_computing_data_reduction        'Bruker SHELXTL'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      298(2)
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 1.000
_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  0.0673
_diffrn_reflns_av_sigmaI/netI    0.0464
_diffrn_reflns_limit_h_max       50
_diffrn_reflns_limit_h_min       -36
_diffrn_reflns_limit_k_max       9
_diffrn_reflns_limit_k_min       -9
_diffrn_reflns_limit_l_max       15
_diffrn_reflns_limit_l_min       -15
_diffrn_reflns_number            5632
_diffrn_reflns_theta_full        25.01
_diffrn_reflns_theta_max         25.01
_diffrn_reflns_theta_min         1.94
_exptl_absorpt_coefficient_mu    7.096
_exptl_absorpt_correction_T_max  0.3311
_exptl_absorpt_correction_T_min  0.3311
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   sadabs
_exptl_crystal_colour            'Orange red'
_exptl_crystal_density_diffrn    2.036
_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          0.20
_exptl_crystal_size_min          0.20
_refine_diff_density_max         0.655
_refine_diff_density_min         -0.479
_refine_diff_density_rms         0.105
_refine_ls_abs_structure_details 'Flack (1983), 909 Friedel pairs'
_refine_ls_abs_structure_Flack   0.07(2)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.076
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     159
_refine_ls_number_reflns         1039
_refine_ls_number_restraints     1
_refine_ls_restrained_S_all      1.075
_refine_ls_R_factor_all          0.0380
_refine_ls_R_factor_gt           0.0296
_refine_ls_shift/su_max          0.004
_refine_ls_shift/su_mean         0.001
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.0346P)²] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0663
_refine_ls_wR_factor_ref         0.0701
_reflns_number_gt                891
_reflns_number_total             1039
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            cg901297y_si_002.cif
_cod_data_source_block           3-Hg
_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 2.4.2 from 2011-04-26.

Automatic conversion script
Id: cif_fix_values 1715 2011-07-08 13:25:40Z adriana 
;
_cod_original_cell_volume        4515.0(7)
_cod_original_sg_symbol_H-M      'Fdd2 '
_cod_database_code               4502496
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_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
Hg1 Hg 0.2500 0.7500 0.62171(12) 0.0503(2) Uani 1 2 d S
Cl1 Cl 0.21980(10) 0.5692(4) 0.4993(3) 0.0775(10) Uani 1 1 d .
N1 N 0.2132(2) 0.9611(10) 0.6796(7) 0.045(2) Uani 1 1 d .
N2 N 0.2145(2) 0.6715(10) 0.7717(7) 0.048(2) Uani 1 1 d .
C1 C 0.2134(3) 1.1102(14) 0.6356(11) 0.061(3) Uani 1 1 d .
H1 H 0.2293 1.1344 0.5881 0.073 Uiso 1 1 calc R
C2 C 0.1913(3) 1.2260(13) 0.6579(12) 0.071(4) Uani 1 1 d .
H2 H 0.1917 1.3250 0.6244 0.085 Uiso 1 1 calc R
C3 C 0.1688(3) 1.1932(16) 0.7302(12) 0.066(3) Uani 1 1 d .
H3 H 0.1539 1.2709 0.7482 0.079 Uiso 1 1 calc R
C4 C 0.1682(3) 1.0472(14) 0.7757(11) 0.060(3) Uani 1 1 d .
C5 C 0.1906(2) 0.9315(12) 0.7489(8) 0.036(2) Uani 1 1 d .
C6 C 0.1917(2) 0.7768(11) 0.8003(8) 0.041(2) Uani 1 1 d .
C7 C 0.1695(3) 0.7318(12) 0.8762(10) 0.057(3) Uani 1 1 d .
C8 C 0.1711(3) 0.5823(14) 0.9255(10) 0.055(3) Uani 1 1 d .
H8 H 0.1570 0.5538 0.9777 0.066 Uiso 1 1 calc R
C9 C 0.1950(3) 0.4778(15) 0.8927(13) 0.060(5) Uani 1 1 d .
H9 H 0.1964 0.3747 0.9204 0.073 Uiso 1 1 calc R
C10 C 0.2167(3) 0.5277(13) 0.8186(11) 0.055(3) Uani 1 1 d .
H10 H 0.2333 0.4595 0.8009 0.066 Uiso 1 1 calc R
C11 C 0.1440(4) 1.009(2) 0.859(4) 0.122(13) Uani 1 1 d .
C12 C 0.1437(4) 0.8428(18) 0.9050(13) 0.082(5) Uani 1 1 d .
O1 O 0.1244(4) 1.1042(16) 0.8795(17) 0.206(11) Uani 1 1 d .
O2 O 0.1248(4) 0.8106(17) 0.9731(14) 0.157(8) Uani 1 1 d .
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'
O O 0.0106 0.0060 '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
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
N1 Hg1 N1 144.6(5) 14_565 .
N1 Hg1 Cl1 94.8(2) 14_565 .
N1 Hg1 Cl1 107.3(2) . .
N1 Hg1 Cl1 107.3(2) 14_565 14_565
N1 Hg1 Cl1 94.8(2) . 14_565
Cl1 Hg1 Cl1 102.49(19) . 14_565
N1 Hg1 N2 65.1(3) 14_565 14_565
N1 Hg1 N2 87.5(3) . 14_565
Cl1 Hg1 N2 158.4(2) . 14_565
Cl1 Hg1 N2 91.6(2) 14_565 14_565
N1 Hg1 N2 87.5(3) 14_565 .
N1 Hg1 N2 65.1(3) . .
Cl1 Hg1 N2 91.6(2) . .
Cl1 Hg1 N2 158.4(2) 14_565 .
N2 Hg1 N2 80.2(4) 14_565 .
C5 N1 C1 117.0(9) . .
C5 N1 Hg1 121.6(7) . .
C1 N1 Hg1 121.2(8) . .
C10 N2 C6 120.2(10) . .
C10 N2 Hg1 122.2(8) . .
C6 N2 Hg1 117.5(7) . .
N1 C1 C2 123.1(12) . .
N1 C1 H1 118.5 . .
C2 C1 H1 118.5 . .
C3 C2 C1 118.6(11) . .
C3 C2 H2 120.7 . .
C1 C2 H2 120.7 . .
C4 C3 C2 119.5(12) . .
C4 C3 H3 120.2 . .
C2 C3 H3 120.2 . .
C3 C4 C5 120.1(13) . .
C3 C4 C11 120.6(13) . .
C5 C4 C11 119.2(13) . .
N1 C5 C4 121.7(10) . .
N1 C5 C6 116.8(9) . .
C4 C5 C6 121.4(10) . .
N2 C6 C7 119.4(9) . .
N2 C6 C5 118.2(10) . .
C7 C6 C5 122.4(10) . .
C8 C7 C6 121.5(11) . .
C8 C7 C12 118.5(12) . .
C6 C7 C12 120.0(10) . .
C9 C8 C7 116.7(12) . .
C9 C8 H8 121.6 . .
C7 C8 H8 121.6 . .
C10 C9 C8 119.9(10) . .
C10 C9 H9 120.0 . .
C8 C9 H9 120.0 . .
N2 C10 C9 122.1(11) . .
N2 C10 H10 119.0 . .
C9 C10 H10 119.0 . .
O1 C11 C12 122(2) . .
O1 C11 C4 119(3) . .
C12 C11 C4 118.5(13) . .
O2 C12 C7 121.9(14) . .
O2 C12 C11 119.4(15) . .
C7 C12 C11 118.1(14) . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Hg1 N1 2.457(9) 14_565
Hg1 N1 2.457(9) .
Hg1 Cl1 2.524(3) .
Hg1 Cl1 2.524(3) 14_565
Hg1 N2 2.532(9) 14_565
Hg1 N2 2.532(9) .
N1 C5 1.326(13) .
N1 C1 1.363(15) .
N2 C10 1.343(14) .
N2 C6 1.349(14) .
C1 C2 1.369(17) .
C1 H1 0.9300 .
C2 C3 1.36(2) .
C2 H2 0.9300 .
C3 C4 1.348(17) .
C3 H3 0.9300 .
C4 C5 1.391(16) .
C4 C11 1.52(4) .
C5 C6 1.448(13) .
C6 C7 1.404(17) .
C7 C8 1.398(15) .
C7 C12 1.473(19) .
C8 C9 1.395(18) .
C8 H8 0.9300 .
C9 C10 1.39(2) .
C9 H9 0.9300 .
C10 H10 0.9300 .
C11 O1 1.173(17) .
C11 C12 1.50(3) .
C12 O2 1.215(18) .
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
N1 Hg1 N1 C5 -50.7(7) 14_565
Cl1 Hg1 N1 C5 75.4(8) .
Cl1 Hg1 N1 C5 -179.9(8) 14_565
N2 Hg1 N1 C5 -88.5(8) 14_565
N2 Hg1 N1 C5 -8.1(7) .
N1 Hg1 N1 C1 134.8(8) 14_565
Cl1 Hg1 N1 C1 -99.1(8) .
Cl1 Hg1 N1 C1 5.5(8) 14_565
N2 Hg1 N1 C1 96.9(8) 14_565
N2 Hg1 N1 C1 177.3(9) .
N1 Hg1 N2 C10 -20.3(9) 14_565
N1 Hg1 N2 C10 -177.2(9) .
Cl1 Hg1 N2 C10 74.4(8) .
Cl1 Hg1 N2 C10 -154.5(7) 14_565
N2 Hg1 N2 C10 -85.4(9) 14_565
N1 Hg1 N2 C6 163.2(7) 14_565
N1 Hg1 N2 C6 6.3(7) .
Cl1 Hg1 N2 C6 -102.1(7) .
Cl1 Hg1 N2 C6 28.9(12) 14_565
N2 Hg1 N2 C6 98.0(7) 14_565
C5 N1 C1 C2 -1.6(17) .
Hg1 N1 C1 C2 173.2(10) .
N1 C1 C2 C3 3(2) .
C1 C2 C3 C4 -2(2) .
C2 C3 C4 C5 0.2(19) .
C2 C3 C4 C11 178(2) .
C1 N1 C5 C4 -0.1(15) .
Hg1 N1 C5 C4 -174.9(8) .
C1 N1 C5 C6 -176.1(9) .
Hg1 N1 C5 C6 9.1(12) .
C3 C4 C5 N1 0.8(17) .
C11 C4 C5 N1 -176.9(18) .
C3 C4 C5 C6 176.6(11) .
C11 C4 C5 C6 -1(2) .
C10 N2 C6 C7 -2.9(15) .
Hg1 N2 C6 C7 173.8(8) .
C10 N2 C6 C5 178.8(10) .
Hg1 N2 C6 C5 -4.5(11) .
N1 C5 C6 N2 -2.7(14) .
C4 C5 C6 N2 -178.7(10) .
N1 C5 C6 C7 179.0(10) .
C4 C5 C6 C7 3.0(16) .
N2 C6 C7 C8 2.3(17) .
C5 C6 C7 C8 -179.5(11) .
N2 C6 C7 C12 -177.4(11) .
C5 C6 C7 C12 0.8(17) .
C6 C7 C8 C9 -2.6(18) .
C12 C7 C8 C9 177.1(13) .
C7 C8 C9 C10 3(2) .
C6 N2 C10 C9 3.9(17) .
Hg1 N2 C10 C9 -172.5(10) .
C8 C9 C10 N2 -4(2) .
C3 C4 C11 O1 5(4) .
C5 C4 C11 O1 -177(3) .
C3 C4 C11 C12 178(2) .
C5 C4 C11 C12 -4(4) .
C8 C7 C12 O2 3(3) .
C6 C7 C12 O2 -177.1(18) .
C8 C7 C12 C11 174(2) .
C6 C7 C12 C11 -6(3) .
O1 C11 C12 O2 -8(5) .
C4 C11 C12 O2 179(2) .
O1 C11 C12 C7 -179(3) .
C4 C11 C12 C7 8(4) .
