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#$Date: 2016-03-26 21:37:51 +0200 (Sat, 26 Mar 2016) $
#$Revision: 180479 $
#$URL: svn://www.crystallography.net/cod/cif/7/21/48/7214890.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_7214890
loop_
_publ_author_name
'Xu, Feng'
'Peng, Yu-Xin'
'Hu, Bin'
'Tao, Tao'
'Huang, Wei'
_publ_section_title
;
 Comparative structural and spectral analyses for mononuclear and
 dinuclear metal complexes of 2-thiophen and 2-(5-bromothiophen)
 imidazo[4,5-f][1,10]phenanthroline
;
_journal_issue                   23
_journal_name_full               CrystEngComm
_journal_page_first              8023
_journal_paper_doi               10.1039/c2ce26001h
_journal_volume                  14
_journal_year                    2012
_chemical_formula_moiety         'C34 H20 Hg2 N8 S2, 2(Cl O4)'
_chemical_formula_sum            'C34 H20 Cl2 Hg2 N8 O8 S2'
_chemical_formula_weight         1204.78
_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                91.615(2)
_cell_angle_beta                 102.813(2)
_cell_angle_gamma                119.4700(10)
_cell_formula_units_Z            1
_cell_length_a                   9.8723(8)
_cell_length_b                   9.9382(8)
_cell_length_c                   10.7007(16)
_cell_measurement_reflns_used    1203
_cell_measurement_temperature    291(2)
_cell_measurement_theta_max      22.247
_cell_measurement_theta_min      2.397
_cell_volume                     879.54(17)
_computing_cell_refinement       SMART
_computing_data_collection       'SMART (Bruker 2000)'
_computing_data_reduction        'SAINT (Bruker 2000)'
_computing_molecular_graphics    SHELXTL
_computing_publication_material  SHELXTL
_computing_structure_refinement  'SHELXTL (BRUKER 2000)'
_computing_structure_solution    'SHELXTL (BRUKER 2000)'
_diffrn_ambient_temperature      291(2)
_diffrn_detector_area_resol_mean 0
_diffrn_measured_fraction_theta_full 0.990
_diffrn_measured_fraction_theta_max 0.990
_diffrn_measurement_device_type  'Bruker Smart Apex CCD area detector'
_diffrn_measurement_method       'φ and 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  0.0375
_diffrn_reflns_av_sigmaI/netI    0.0946
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_k_max       11
_diffrn_reflns_limit_k_min       -9
_diffrn_reflns_limit_l_max       12
_diffrn_reflns_limit_l_min       -12
_diffrn_reflns_number            4526
_diffrn_reflns_theta_full        24.99
_diffrn_reflns_theta_max         24.99
_diffrn_reflns_theta_min         1.98
_diffrn_standards_decay_%        0
_diffrn_standards_interval_count 0
_diffrn_standards_interval_time  0
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    9.055
_exptl_absorpt_correction_T_max  0.4962
_exptl_absorpt_correction_T_min  0.4646
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'SADABS, Bruker(2000)'
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    2.275
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       needle
_exptl_crystal_F_000             570
_exptl_crystal_size_max          0.10
_exptl_crystal_size_mid          0.09
_exptl_crystal_size_min          0.09
_refine_diff_density_max         0.475
_refine_diff_density_min         -0.634
_refine_diff_density_rms         0.120
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.738
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     253
_refine_ls_number_reflns         3063
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      0.738
_refine_ls_R_factor_all          0.0664
_refine_ls_R_factor_gt           0.0336
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.0000P)²+0.0000P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0424
_refine_ls_wR_factor_ref         0.0471
_reflns_number_gt                1925
_reflns_number_total             3063
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            c2ce26001h.txt
_cod_data_source_block           6
_cod_database_code               7214890
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
Hg1 Hg 1.37221(4) 1.00290(5) 0.45798(3) 0.06166(13) Uani 1 1 d .
C1 C 1.0390(9) 0.7081(10) 0.2790(6) 0.053(2) Uani 1 1 d .
H1 H 1.1002 0.6598 0.2914 0.064 Uiso 1 1 calc R
C2 C 0.8820(8) 0.6234(9) 0.2005(6) 0.048(2) Uani 1 1 d .
H2 H 0.8391 0.5215 0.1599 0.058 Uiso 1 1 calc R
C3 C 0.7913(8) 0.6946(9) 0.1844(5) 0.039(2) Uani 1 1 d .
H3 H 0.6856 0.6408 0.1318 0.046 Uiso 1 1 calc R
C4 C 0.8562(8) 0.8445(9) 0.2455(5) 0.0350(19) Uani 1 1 d .
C5 C 0.7767(7) 0.9329(9) 0.2403(5) 0.0299(18) Uani 1 1 d .
C6 C 0.8468(7) 1.0821(9) 0.3003(5) 0.0306(18) Uani 1 1 d .
C7 C 1.0135(7) 1.1694(9) 0.3748(5) 0.0302(17) Uani 1 1 d .
C8 C 1.0923(8) 1.3194(9) 0.4393(6) 0.046(2) Uani 1 1 d .
H8 H 1.0385 1.3747 0.4352 0.055 Uiso 1 1 calc R
C9 C 1.2509(8) 1.3884(9) 0.5102(6) 0.054(2) Uani 1 1 d .
H9 H 1.3072 1.4911 0.5534 0.065 Uiso 1 1 calc R
C10 C 1.3243(8) 1.2985(10) 0.5150(6) 0.051(2) Uani 1 1 d .
H10 H 1.4318 1.3450 0.5630 0.062 Uiso 1 1 calc R
C11 C 1.0970(7) 1.0863(9) 0.3856(5) 0.0341(18) Uani 1 1 d .
C12 C 1.0173(8) 0.9216(9) 0.3209(5) 0.0338(18) Uani 1 1 d .
C13 C 0.6021(8) 1.0130(8) 0.2052(6) 0.0311(17) Uani 1 1 d .
C14 C 0.4536(7) 1.0132(8) 0.1544(5) 0.0319(17) Uani 1 1 d .
C15 C 0.3085(7) 0.8944(8) 0.0785(5) 0.0337(18) Uani 1 1 d .
H15 H 0.2891 0.7958 0.0494 0.040 Uiso 1 1 calc R
C16 C 0.1921(8) 0.9404(9) 0.0498(6) 0.0419(19) Uani 1 1 d .
H16 H 0.0869 0.8746 -0.0013 0.050 Uiso 1 1 calc R
C17 C 0.2477(8) 1.0884(9) 0.1035(6) 0.046(2) Uani 1 1 d .
H17 H 0.1856 1.1357 0.0946 0.055 Uiso 1 1 calc R
Cl1 Cl 0.2953(2) 0.5072(2) 0.18054(17) 0.0471(5) Uani 1 1 d .
N1 N 1.1062(6) 0.8530(7) 0.3368(5) 0.0365(15) Uani 1 1 d .
N2 N 1.2526(6) 1.1526(7) 0.4566(5) 0.0363(15) Uani 1 1 d .
N3 N 0.6202(6) 0.8901(6) 0.1772(4) 0.0319(14) Uani 1 1 d .
H3A H 0.5477 0.8020 0.1290 0.038 Uiso 1 1 calc R
N4 N 0.7392(6) 1.1355(7) 0.2787(5) 0.0362(15) Uani 1 1 d .
O1 O 0.3632(6) 0.5746(6) 0.0767(4) 0.0594(15) Uani 1 1 d .
O2 O 0.3246(5) 0.6278(6) 0.2763(4) 0.0503(14) Uani 1 1 d .
O3 O 0.1306(7) 0.4033(7) 0.1313(5) 0.110(2) Uani 1 1 d .
O4 O 0.3749(8) 0.4304(7) 0.2402(5) 0.097(2) Uani 1 1 d .
S1 S 0.4467(2) 1.1789(2) 0.19037(16) 0.0456(5) 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'
S S 0.1246 0.1234 '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_3
N1 Hg1 N2 71.79(19) .
N1 Hg1 Hg1 143.19(14) 2_876
N2 Hg1 Hg1 144.99(14) 2_876
N1 C1 C2 123.5(6) .
N1 C1 H1 118.3 .
C2 C1 H1 118.3 .
C3 C2 C1 118.0(6) .
C3 C2 H2 121.0 .
C1 C2 H2 121.0 .
C4 C3 C2 120.2(6) .
C4 C3 H3 119.9 .
C2 C3 H3 119.9 .
C3 C4 C12 117.5(6) .
C3 C4 C5 126.8(6) .
C12 C4 C5 115.7(6) .
C6 C5 N3 105.6(5) .
C6 C5 C4 124.7(6) .
N3 C5 C4 129.7(6) .
C5 C6 N4 111.4(6) .
C5 C6 C7 122.2(5) .
N4 C6 C7 126.4(6) .
C8 C7 C11 118.8(6) .
C8 C7 C6 125.7(6) .
C11 C7 C6 115.4(6) .
C7 C8 C9 120.1(6) .
C7 C8 H8 120.0 .
C9 C8 H8 120.0 .
C8 C9 C10 117.4(7) .
C8 C9 H9 121.3 .
C10 C9 H9 121.3 .
N2 C10 C9 124.8(6) .
N2 C10 H10 117.6 .
C9 C10 H10 117.6 .
N2 C11 C7 121.6(6) .
N2 C11 C12 116.8(6) .
C7 C11 C12 121.6(6) .
N1 C12 C4 122.5(6) .
N1 C12 C11 117.2(6) .
C4 C12 C11 120.3(6) .
N4 C13 N3 112.0(5) .
N4 C13 C14 124.5(6) .
N3 C13 C14 123.3(6) .
C15 C14 C13 128.6(6) .
C15 C14 S1 111.9(4) .
C13 C14 S1 119.5(5) .
C14 C15 C16 111.5(6) .
C14 C15 H15 124.3 .
C16 C15 H15 124.3 .
C17 C16 C15 113.7(6) .
C17 C16 H16 123.2 .
C15 C16 H16 123.2 .
C16 C17 S1 111.7(5) .
C16 C17 H17 124.1 .
S1 C17 H17 124.1 .
O3 Cl1 O4 111.2(4) .
O3 Cl1 O2 110.5(3) .
O4 Cl1 O2 107.5(3) .
O3 Cl1 O1 109.4(3) .
O4 Cl1 O1 108.3(3) .
O2 Cl1 O1 109.9(3) .
C1 N1 C12 118.3(6) .
C1 N1 Hg1 124.4(4) .
C12 N1 Hg1 117.2(5) .
C10 N2 C11 117.3(6) .
C10 N2 Hg1 125.7(5) .
C11 N2 Hg1 116.9(5) .
C13 N3 C5 107.1(5) .
C13 N3 H3A 126.4 .
C5 N3 H3A 126.4 .
C13 N4 C6 103.8(5) .
C17 S1 C14 91.2(3) .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Hg1 N1 2.308(5) .
Hg1 N2 2.309(5) .
Hg1 Hg1 2.5136(5) 2_876
C1 N1 1.313(8) .
C1 C2 1.384(8) .
C1 H1 0.9300 .
C2 C3 1.376(7) .
C2 H2 0.9300 .
C3 C4 1.371(8) .
C3 H3 0.9300 .
C4 C12 1.402(8) .
C4 C5 1.432(7) .
C5 C6 1.353(8) .
C5 N3 1.378(6) .
C6 N4 1.384(6) .
C6 C7 1.439(8) .
C7 C8 1.366(8) .
C7 C11 1.418(7) .
C8 C9 1.373(8) .
C8 H8 0.9300 .
C9 C10 1.397(8) .
C9 H9 0.9300 .
C10 N2 1.318(8) .
C10 H10 0.9300 .
C11 N2 1.352(7) .
C11 C12 1.485(9) .
C12 N1 1.340(6) .
C13 N4 1.336(7) .
C13 N3 1.354(6) .
C13 C14 1.447(7) .
C14 C15 1.368(8) .
C14 S1 1.718(6) .
C15 C16 1.411(7) .
C15 H15 0.9300 .
C16 C17 1.347(8) .
C16 H16 0.9300 .
C17 S1 1.714(6) .
C17 H17 0.9300 .
Cl1 O3 1.387(5) .
Cl1 O4 1.415(4) .
Cl1 O2 1.424(4) .
Cl1 O1 1.437(5) .
N3 H3A 0.8600 .
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 C1 C2 C3 -1.1(11) .
C1 C2 C3 C4 -0.4(10) .
C2 C3 C4 C12 1.6(10) .
C2 C3 C4 C5 -178.8(6) .
C3 C4 C5 C6 -178.6(7) .
C12 C4 C5 C6 1.1(9) .
C3 C4 C5 N3 1.4(11) .
C12 C4 C5 N3 -178.9(6) .
N3 C5 C6 N4 0.7(7) .
C4 C5 C6 N4 -179.2(6) .
N3 C5 C6 C7 -178.7(5) .
C4 C5 C6 C7 1.3(10) .
C5 C6 C7 C8 -179.2(6) .
N4 C6 C7 C8 1.5(10) .
C5 C6 C7 C11 -2.5(9) .
N4 C6 C7 C11 178.1(6) .
C11 C7 C8 C9 1.7(10) .
C6 C7 C8 C9 178.2(6) .
C7 C8 C9 C10 -1.3(10) .
C8 C9 C10 N2 0.0(11) .
C8 C7 C11 N2 -0.8(9) .
C6 C7 C11 N2 -177.7(6) .
C8 C7 C11 C12 178.4(6) .
C6 C7 C11 C12 1.5(8) .
C3 C4 C12 N1 -1.5(9) .
C5 C4 C12 N1 178.8(6) .
C3 C4 C12 C11 177.6(6) .
C5 C4 C12 C11 -2.1(9) .
N2 C11 C12 N1 -0.8(9) .
C7 C11 C12 N1 180.0(6) .
N2 C11 C12 C4 -180.0(5) .
C7 C11 C12 C4 0.8(9) .
N4 C13 C14 C15 179.7(6) .
N3 C13 C14 C15 3.6(10) .
N4 C13 C14 S1 -0.9(9) .
N3 C13 C14 S1 -177.0(5) .
C13 C14 C15 C16 179.5(6) .
S1 C14 C15 C16 0.1(7) .
C14 C15 C16 C17 -0.6(8) .
C15 C16 C17 S1 0.7(8) .
C2 C1 N1 C12 1.2(11) .
C2 C1 N1 Hg1 -176.1(5) .
C4 C12 N1 C1 0.1(9) .
C11 C12 N1 C1 -179.0(6) .
C4 C12 N1 Hg1 177.6(5) .
C11 C12 N1 Hg1 -1.5(7) .
N2 Hg1 N1 C1 179.5(6) .
Hg1 Hg1 N1 C1 -2.1(7) 2_876
N2 Hg1 N1 C12 2.1(4) .
Hg1 Hg1 N1 C12 -179.5(3) 2_876
C9 C10 N2 C11 0.9(10) .
C9 C10 N2 Hg1 178.3(5) .
C7 C11 N2 C10 -0.5(9) .
C12 C11 N2 C10 -179.7(6) .
C7 C11 N2 Hg1 -178.1(4) .
C12 C11 N2 Hg1 2.7(7) .
N1 Hg1 N2 C10 -179.9(6) .
Hg1 Hg1 N2 C10 1.7(7) 2_876
N1 Hg1 N2 C11 -2.6(4) .
Hg1 Hg1 N2 C11 179.1(3) 2_876
N4 C13 N3 C5 2.4(7) .
C14 C13 N3 C5 179.0(6) .
C6 C5 N3 C13 -1.9(7) .
C4 C5 N3 C13 178.1(6) .
N3 C13 N4 C6 -1.9(7) .
C14 C13 N4 C6 -178.4(6) .
C5 C6 N4 C13 0.7(7) .
C7 C6 N4 C13 -179.9(6) .
C16 C17 S1 C14 -0.5(6) .
C15 C14 S1 C17 0.2(5) .
C13 C14 S1 C17 -179.3(5) .
