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#$Date: 2016-03-24 14:02:21 +0200 (Thu, 24 Mar 2016) $
#$Revision: 179649 $
#$URL: svn://www.crystallography.net/cod/cif/4/51/02/4510259.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_4510259
loop_
_publ_author_name
'Yue, Cheng-Yang'
'Lei, Xiao-Wu'
'Liu, Rui-Qiu'
'Zhang, Hui-Ping'
'Zhai, Xiu-Rong'
'Li, Wen-Peng'
'Zhou, Meng'
'Zhao, Zhi-Fei'
'Ma, Yun-Xiang'
'Yang, Ya-Dong'
_publ_section_title
;
 Syntheses, Crystal Structures, and Photocatalytic Properties of a Series
 of Mercury Thioantimonates Directed by Transition Metal Complexes
;
_journal_issue                   5
_journal_name_full               'Crystal Growth & Design'
_journal_page_first              2411
_journal_paper_doi               10.1021/cg500153u
_journal_volume                  14
_journal_year                    2014
_chemical_formula_sum            'C8 H26 Co Hg3 N6 S10 Sb4'
_chemical_formula_weight         1674.65
_chemical_name_systematic
; 
 ? 
;
_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     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                90.00
_cell_angle_beta                 109.4940(10)
_cell_angle_gamma                90.00
_cell_formula_units_Z            2
_cell_length_a                   11.7163(11)
_cell_length_b                   9.9621(9)
_cell_length_c                   14.0344(13)
_cell_measurement_temperature    296(2)
_cell_volume                     1544.2(2)
_computing_cell_refinement       'APEX2 Software Suite (Bruker,2005)'
_computing_data_collection       'APEX2 Software Suite (Bruker,2005)'
_computing_data_reduction        'APEX2 Software Suite (Bruker,2005)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 2008)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      296(2)
_diffrn_measured_fraction_theta_full 0.988
_diffrn_measured_fraction_theta_max 0.988
_diffrn_measurement_device_type  'Bruker SMART CCD area detector'
_diffrn_measurement_method       omega-scan
_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  0.0325
_diffrn_reflns_av_sigmaI/netI    0.0245
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_l_max       18
_diffrn_reflns_limit_l_min       -18
_diffrn_reflns_number            17443
_diffrn_reflns_theta_full        27.67
_diffrn_reflns_theta_max         27.67
_diffrn_reflns_theta_min         1.84
_exptl_absorpt_coefficient_mu    19.510
_exptl_absorpt_correction_T_max  0.2458
_exptl_absorpt_correction_T_min  0.0227
_exptl_absorpt_correction_type   multi-scan
_exptl_crystal_colour            orange
_exptl_crystal_density_diffrn    3.602
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prism
_exptl_crystal_F_000             1494
_exptl_crystal_size_max          0.80
_exptl_crystal_size_mid          0.80
_exptl_crystal_size_min          0.10
_refine_diff_density_max         1.655
_refine_diff_density_min         -1.535
_refine_diff_density_rms         0.616
_refine_ls_extinction_coef       0.00293(10)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc²λ³/sin(2θ)]^-1/4^
_refine_ls_extinction_method     SHELXL
_refine_ls_goodness_of_fit_ref   1.085
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     149
_refine_ls_number_reflns         3564
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.085
_refine_ls_R_factor_all          0.0290
_refine_ls_R_factor_gt           0.0233
_refine_ls_shift/su_max          0.007
_refine_ls_shift/su_mean         0.001
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.0365P)²+8.0150P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0535
_refine_ls_wR_factor_ref         0.0724
_reflns_number_gt                3261
_reflns_number_total             3564
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            cg500153u_si_010.cif
_cod_data_source_block           C8N6H26CoHg3Sb4S10
_cod_depositor_comments
'Adding full bibliography for 4510254--4510263.cif.'
_cod_original_sg_symbol_H-M      P21/c
_cod_database_code               4510259
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -y-1/2, z-1/2'
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
Co1 Co -0.5000 -1.0000 0.0000 0.0224(3) Uani 1 2 d S
Hg1 Hg 0.0000 0.0000 0.0000 0.02593(10) Uani 1 2 d S
Hg2 Hg 0.10591(2) -0.29353(2) 0.166235(19) 0.02748(10) Uani 1 1 d .
Sb1 Sb -0.07194(4) -0.34860(4) -0.12015(3) 0.02038(11) Uani 1 1 d .
Sb2 Sb -0.17780(4) -0.44616(4) 0.19223(3) 0.02252(11) Uani 1 1 d .
S2 S 0.03294(14) -0.41984(17) 0.29080(12) 0.0243(3) Uani 1 1 d .
S1 S -0.09741(14) -0.20394(14) 0.01773(11) 0.0205(3) Uani 1 1 d .
S3 S 0.23311(14) -0.08800(15) 0.18903(13) 0.0246(3) Uani 1 1 d .
S5 S -0.25205(14) -0.26384(17) -0.25823(12) 0.0266(3) Uani 1 1 d .
S4 S 0.18727(18) -0.47454(17) 0.07967(14) 0.0319(4) Uani 1 1 d .
C1 C -0.4789(7) -0.8346(9) 0.1849(6) 0.0427(19) Uani 1 1 d .
H1A H -0.3951 -0.8055 0.2081 0.051 Uiso 1 1 calc R
H1B H -0.5112 -0.8210 0.2394 0.051 Uiso 1 1 calc R
C4 C -0.3028(7) -0.7918(8) 0.0454(6) 0.0383(17) Uani 1 1 d .
H4A H -0.2388 -0.7594 0.0219 0.046 Uiso 1 1 calc R
H4B H -0.2813 -0.7698 0.1166 0.046 Uiso 1 1 calc R
C3 C -0.4204(8) -0.7234(8) -0.0131(7) 0.046(2) Uani 1 1 d .
H3A H -0.4169 -0.6304 0.0083 0.055 Uiso 1 1 calc R
H3B H -0.4300 -0.7243 -0.0844 0.055 Uiso 1 1 calc R
C2 C -0.5507(8) -0.7509(9) 0.0941(7) 0.049(2) Uani 1 1 d .
H2A H -0.6365 -0.7620 0.0829 0.059 Uiso 1 1 calc R
H2B H -0.5309 -0.6569 0.1086 0.059 Uiso 1 1 calc R
N3 N -0.5261(5) -0.7882(6) 0.0015(5) 0.0331(13) Uani 1 1 d .
H3C H -0.5925 -0.7669 -0.0523 0.040 Uiso 1 1 calc R
N2 N -0.3140(5) -0.9388(7) 0.0323(4) 0.0325(13) Uani 1 1 d .
H2C H -0.2669 -0.9797 0.0890 0.039 Uiso 1 1 calc R
H2D H -0.2884 -0.9639 -0.0188 0.039 Uiso 1 1 calc R
N1 N -0.4848(6) -0.9767(7) 0.1592(4) 0.0363(14) Uani 1 1 d .
H1C H -0.5493 -1.0144 0.1698 0.044 Uiso 1 1 calc R
H1D H -0.4177 -1.0185 0.1988 0.044 Uiso 1 1 calc R
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'
S S 0.1246 0.1234 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Co Co 0.3494 0.9721 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Sb Sb -0.5866 1.5461 '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
N3 Co1 N3 180.000(1) 3_435 .
N3 Co1 N2 81.8(2) 3_435 3_435
N3 Co1 N2 98.2(2) . 3_435
N3 Co1 N2 98.2(2) 3_435 .
N3 Co1 N2 81.8(2) . .
N2 Co1 N2 180.0 3_435 .
N3 Co1 N1 81.3(3) 3_435 3_435
N3 Co1 N1 98.7(3) . 3_435
N2 Co1 N1 91.3(2) 3_435 3_435
N2 Co1 N1 88.7(2) . 3_435
N3 Co1 N1 98.7(3) 3_435 .
N3 Co1 N1 81.3(3) . .
N2 Co1 N1 88.7(2) 3_435 .
N2 Co1 N1 91.3(2) . .
N1 Co1 N1 180.0 3_435 .
S1 Hg1 S1 180.0 3 .
S3 Hg2 S2 130.37(5) . .
S3 Hg2 S4 110.02(5) . .
S2 Hg2 S4 104.25(5) . .
S3 Hg2 S1 99.27(5) . .
S2 Hg2 S1 106.26(5) . .
S4 Hg2 S1 103.77(6) . .
S4 Sb1 S5 92.02(6) 3_545 .
S4 Sb1 S1 91.02(5) 3_545 .
S5 Sb1 S1 96.75(5) . .
S2 Sb2 S3 97.25(5) . 2_545
S2 Sb2 S5 97.87(6) . 4_556
S3 Sb2 S5 95.77(6) 2_545 4_556
Sb2 S2 Hg2 100.12(6) . .
Hg1 S1 Sb1 102.99(6) . .
Hg1 S1 Hg2 91.84(5) . .
Sb1 S1 Hg2 95.89(5) . .
Sb2 S3 Hg2 106.32(6) 2 .
Sb2 S5 Sb1 102.78(6) 4 .
Sb1 S4 Hg2 94.44(6) 3_545 .
N1 C1 C2 111.0(6) . .
N1 C1 H1A 109.4 . .
C2 C1 H1A 109.4 . .
N1 C1 H1B 109.4 . .
C2 C1 H1B 109.4 . .
H1A C1 H1B 108.0 . .
N2 C4 C3 110.7(6) . .
N2 C4 H4A 109.5 . .
C3 C4 H4A 109.5 . .
N2 C4 H4B 109.5 . .
C3 C4 H4B 109.5 . .
H4A C4 H4B 108.1 . .
N3 C3 C4 112.6(6) . .
N3 C3 H3A 109.1 . .
C4 C3 H3A 109.1 . .
N3 C3 H3B 109.1 . .
C4 C3 H3B 109.1 . .
H3A C3 H3B 107.8 . .
N3 C2 C1 112.7(6) . .
N3 C2 H2A 109.1 . .
C1 C2 H2A 109.1 . .
N3 C2 H2B 109.1 . .
C1 C2 H2B 109.1 . .
H2A C2 H2B 107.8 . .
C2 N3 C3 115.8(7) . .
C2 N3 Co1 109.3(5) . .
C3 N3 Co1 107.6(5) . .
C2 N3 H3C 108.0 . .
C3 N3 H3C 108.0 . .
Co1 N3 H3C 108.0 . .
C4 N2 Co1 110.3(4) . .
C4 N2 H2C 109.6 . .
Co1 N2 H2C 109.6 . .
C4 N2 H2D 109.6 . .
Co1 N2 H2D 109.6 . .
H2C N2 H2D 108.1 . .
C1 N1 Co1 109.6(5) . .
C1 N1 H1C 109.7 . .
Co1 N1 H1C 109.7 . .
C1 N1 H1D 109.7 . .
Co1 N1 H1D 109.7 . .
H1C N1 H1D 108.2 . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Co1 N3 2.133(6) 3_435
Co1 N3 2.133(6) .
Co1 N2 2.160(6) 3_435
Co1 N2 2.160(6) .
Co1 N1 2.193(6) 3_435
Co1 N1 2.193(6) .
Hg1 S1 2.3836(15) 3
Hg1 S1 2.3836(15) .
Hg2 S3 2.4895(16) .
Hg2 S2 2.5235(15) .
Hg2 S4 2.5316(17) .
Hg2 S1 2.7389(15) .
Sb1 S4 2.4011(17) 3_545
Sb1 S5 2.4884(16) .
Sb1 S1 2.5091(15) .
Sb2 S2 2.4082(16) .
Sb2 S3 2.4319(16) 2_545
Sb2 S5 2.4537(17) 4_556
S3 Sb2 2.4319(16) 2
S5 Sb2 2.4536(17) 4
S4 Sb1 2.4010(17) 3_545
C1 N1 1.457(11) .
C1 C2 1.520(12) .
C1 H1A 0.9700 .
C1 H1B 0.9700 .
C4 N2 1.477(10) .
C4 C3 1.511(11) .
C4 H4A 0.9700 .
C4 H4B 0.9700 .
C3 N3 1.471(10) .
C3 H3A 0.9700 .
C3 H3B 0.9700 .
C2 N3 1.469(10) .
C2 H2A 0.9700 .
C2 H2B 0.9700 .
N3 H3C 0.9100 .
N2 H2C 0.9000 .
N2 H2D 0.9000 .
N1 H1C 0.9000 .
N1 H1D 0.9000 .
loop_
_geom_hbond_atom_site_label_D
_geom_hbond_atom_site_label_H
_geom_hbond_atom_site_label_A
_geom_hbond_distance_DH
_geom_hbond_distance_HA
_geom_hbond_distance_DA
_geom_hbond_angle_DHA
_geom_hbond_site_symmetry_A
N3 H3C S5 0.91 2.68 3.543(6) 159.5 2_444
N2 H2C S2 0.90 2.76 3.404(6) 129.2 2_545
N2 H2D S3 0.90 2.73 3.547(6) 152.3 3_545
N1 H1C S3 0.90 2.75 3.641(6) 169.9 1_445
N1 H1D S5 0.90 2.84 3.654(7) 151.6 4_546
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
_geom_torsion_site_symmetry_4
S3 Sb2 S2 Hg2 174.22(6) 2_545 .
S5 Sb2 S2 Hg2 -88.90(6) 4_556 .
S3 Hg2 S2 Sb2 132.28(6) . .
S4 Hg2 S2 Sb2 -94.91(7) . .
S1 Hg2 S2 Sb2 14.36(7) . .
S1 Hg1 S1 Sb1 -179.4(3) 3 .
S1 Hg1 S1 Hg2 -82.9(3) 3 .
S4 Sb1 S1 Hg1 -177.07(7) 3_545 .
S5 Sb1 S1 Hg1 -84.92(6) . .
S4 Sb1 S1 Hg2 89.67(6) 3_545 .
S5 Sb1 S1 Hg2 -178.18(5) . .
S3 Hg2 S1 Hg1 6.68(5) . .
S2 Hg2 S1 Hg1 143.68(5) . .
S4 Hg2 S1 Hg1 -106.72(5) . .
S3 Hg2 S1 Sb1 109.94(5) . .
S2 Hg2 S1 Sb1 -113.06(5) . .
S4 Hg2 S1 Sb1 -3.46(6) . .
S2 Hg2 S3 Sb2 -35.35(9) . 2
S4 Hg2 S3 Sb2 -166.17(6) . 2
S1 Hg2 S3 Sb2 85.39(6) . 2
S4 Sb1 S5 Sb2 172.21(7) 3_545 4
S1 Sb1 S5 Sb2 80.94(6) . 4
S3 Hg2 S4 Sb1 165.44(6) . 3_545
S2 Hg2 S4 Sb1 21.94(8) . 3_545
S1 Hg2 S4 Sb1 -89.14(6) . 3_545
N2 C4 C3 N3 46.2(9) . .
N1 C1 C2 N3 -46.2(10) . .
C1 C2 N3 C3 -85.4(9) . .
C1 C2 N3 Co1 36.2(8) . .
C4 C3 N3 C2 81.7(9) . .
C4 C3 N3 Co1 -40.9(8) . .
N3 Co1 N3 C2 117(9) 3_435 .
N2 Co1 N3 C2 73.1(5) 3_435 .
N2 Co1 N3 C2 -106.9(5) . .
N1 Co1 N3 C2 165.7(5) 3_435 .
N1 Co1 N3 C2 -14.3(5) . .
N3 Co1 N3 C3 -116(9) 3_435 .
N2 Co1 N3 C3 -160.5(5) 3_435 .
N2 Co1 N3 C3 19.5(5) . .
N1 Co1 N3 C3 -67.8(5) 3_435 .
N1 Co1 N3 C3 112.2(5) . .
C3 C4 N2 Co1 -26.9(8) . .
N3 Co1 N2 C4 -175.8(5) 3_435 .
N3 Co1 N2 C4 4.2(5) . .
N2 Co1 N2 C4 115(2) 3_435 .
N1 Co1 N2 C4 103.2(5) 3_435 .
N1 Co1 N2 C4 -76.8(5) . .
C2 C1 N1 Co1 31.4(8) . .
N3 Co1 N1 C1 170.3(5) 3_435 .
N3 Co1 N1 C1 -9.7(5) . .
N2 Co1 N1 C1 -108.2(5) 3_435 .
N2 Co1 N1 C1 71.8(5) . .
N1 Co1 N1 C1 102(29) 3_435 .
