#------------------------------------------------------------------------------
#$Date: 2016-03-24 14:02:21 +0200 (Thu, 24 Mar 2016) $
#$Revision: 179649 $
#$URL: svn://www.crystallography.net/cod/cif/4/51/02/4510258.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_4510258
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            'C6 H24 Co Hg2 N6 S6 Sb2'
_chemical_formula_weight         1076.36
_chemical_name_systematic
; 
 ? 
;
_space_group_IT_number           15
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-C 2yc'
_symmetry_space_group_name_H-M   'C 1 2/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                 106.600(6)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   19.907(12)
_cell_length_b                   7.773(5)
_cell_length_c                   14.779(9)
_cell_measurement_temperature    296(2)
_cell_volume                     2192(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 0.987
_diffrn_measured_fraction_theta_max 0.987
_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  0.0299
_diffrn_reflns_av_sigmaI/netI    0.0234
_diffrn_reflns_limit_h_max       25
_diffrn_reflns_limit_h_min       -25
_diffrn_reflns_limit_k_max       10
_diffrn_reflns_limit_k_min       -9
_diffrn_reflns_limit_l_max       19
_diffrn_reflns_limit_l_min       -19
_diffrn_reflns_number            12260
_diffrn_reflns_theta_full        27.64
_diffrn_reflns_theta_max         27.64
_diffrn_reflns_theta_min         2.14
_exptl_absorpt_coefficient_mu    17.712
_exptl_absorpt_correction_T_max  0.3315
_exptl_absorpt_correction_T_min  0.2704
_exptl_absorpt_correction_type   multi-scan
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    3.262
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             1947
_exptl_crystal_size_max          0.10
_exptl_crystal_size_mid          0.08
_exptl_crystal_size_min          0.08
_refine_diff_density_max         1.839
_refine_diff_density_min         -1.422
_refine_diff_density_rms         0.594
_refine_ls_extinction_coef       0.00124(6)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc²λ³/sin(2θ)]^-1/4^
_refine_ls_extinction_method     SHELXL
_refine_ls_goodness_of_fit_ref   1.098
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     106
_refine_ls_number_reflns         2512
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.098
_refine_ls_R_factor_all          0.0338
_refine_ls_R_factor_gt           0.0278
_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)+(0.0543P)²+0.0000P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0702
_refine_ls_wR_factor_ref         0.0839
_reflns_number_gt                2312
_reflns_number_total             2512
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            cg500153u_si_002.cif
_cod_data_source_block           C6N6H24CoHg2Sb2S6
_cod_depositor_comments
'Adding full bibliography for 4510254--4510263.cif.'
_cod_original_sg_symbol_H-M      C2/c
_cod_database_code               4510258
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, y, -z+1/2'
'x+1/2, y+1/2, z'
'-x+1/2, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -y, z-1/2'
'-x+1/2, -y+1/2, -z'
'x+1/2, -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 0.0000 0.13353(13) 0.2500 0.0219(2) Uani 1 2 d S
N1 N -0.0676(3) 0.1510(7) 0.3443(4) 0.0297(10) Uani 1 1 d .
H1C H -0.1041 0.2218 0.3199 0.036 Uiso 1 1 calc R
H1D H -0.0843 0.0466 0.3531 0.036 Uiso 1 1 calc R
N2 N 0.0597(2) 0.3152(6) 0.3502(3) 0.0258(10) Uani 1 1 d .
H2C H 0.0999 0.2663 0.3846 0.031 Uiso 1 1 calc R
H2D H 0.0706 0.4066 0.3197 0.031 Uiso 1 1 calc R
N3 N 0.0626(3) -0.0776(7) 0.3268(4) 0.0391(13) Uani 1 1 d .
H3C H 0.1018 -0.0917 0.3089 0.047 Uiso 1 1 calc R
H3D H 0.0747 -0.0580 0.3894 0.047 Uiso 1 1 calc R
C1 C -0.0227(3) 0.2197(7) 0.4336(4) 0.0270(12) Uani 1 1 d .
H1A H 0.0097 0.1315 0.4663 0.032 Uiso 1 1 calc R
H1B H -0.0511 0.2545 0.4738 0.032 Uiso 1 1 calc R
C2 C 0.0174(3) 0.3717(7) 0.4132(5) 0.0285(12) Uani 1 1 d .
H2A H -0.0148 0.4619 0.3828 0.034 Uiso 1 1 calc R
H2B H 0.0480 0.4171 0.4717 0.034 Uiso 1 1 calc R
C3 C 0.0173(4) -0.2298(9) 0.3024(6) 0.055(2) Uani 1 1 d .
H3A H -0.0181 -0.2271 0.3360 0.066 Uiso 1 1 calc R
H3B H 0.0450 -0.3335 0.3206 0.066 Uiso 1 1 calc R
Hg1 Hg 0.250380(13) 0.10389(3) 0.097202(16) 0.03482(12) Uani 1 1 d .
Sb1 Sb 0.265347(18) 0.12514(4) 0.35982(2) 0.02141(12) Uani 1 1 d .
S1 S 0.33673(9) 0.0821(3) 0.25347(11) 0.0431(4) Uani 1 1 d .
S3 S 0.18182(8) 0.38739(16) 0.03449(10) 0.0232(3) Uani 1 1 d .
S2 S 0.33419(8) 0.35641(19) 0.45014(11) 0.0313(3) 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'
Co Co 0.3494 0.9721 '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'
S S 0.1246 0.1234 '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'
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
N2 Co1 N2 97.6(3) . 2
N2 Co1 N3 168.5(2) . 2
N2 Co1 N3 90.9(2) 2 2
N2 Co1 N3 90.9(2) . .
N2 Co1 N3 168.5(2) 2 .
N3 Co1 N3 81.9(3) 2 .
N2 Co1 N1 94.46(19) . 2
N2 Co1 N1 80.85(18) 2 2
N3 Co1 N1 94.5(2) 2 2
N3 Co1 N1 90.8(2) . 2
N2 Co1 N1 80.85(18) . .
N2 Co1 N1 94.46(19) 2 .
N3 Co1 N1 90.8(2) 2 .
N3 Co1 N1 94.5(2) . .
N1 Co1 N1 172.9(3) 2 .
C1 N1 Co1 105.4(3) . .
C1 N1 H1C 110.7 . .
Co1 N1 H1C 110.7 . .
C1 N1 H1D 110.7 . .
Co1 N1 H1D 110.7 . .
H1C N1 H1D 108.8 . .
C2 N2 Co1 109.0(3) . .
C2 N2 H2C 109.9 . .
Co1 N2 H2C 109.9 . .
C2 N2 H2D 109.9 . .
Co1 N2 H2D 109.9 . .
H2C N2 H2D 108.3 . .
C3 N3 Co1 105.1(4) . .
C3 N3 H3C 110.7 . .
Co1 N3 H3C 110.7 . .
C3 N3 H3D 110.7 . .
Co1 N3 H3D 110.7 . .
H3C N3 H3D 108.8 . .
N1 C1 C2 109.2(5) . .
N1 C1 H1A 109.8 . .
C2 C1 H1A 109.8 . .
N1 C1 H1B 109.8 . .
C2 C1 H1B 109.8 . .
H1A C1 H1B 108.3 . .
N2 C2 C1 108.7(4) . .
N2 C2 H2A 110.0 . .
C1 C2 H2A 110.0 . .
N2 C2 H2B 110.0 . .
C1 C2 H2B 110.0 . .
H2A C2 H2B 108.3 . .
N3 C3 C3 108.7(5) . 2
N3 C3 H3A 110.0 . .
C3 C3 H3A 110.0 2 .
N3 C3 H3B 110.0 . .
C3 C3 H3B 110.0 2 .
H3A C3 H3B 108.3 . .
S1 Hg1 S2 116.12(6) . 4_545
S1 Hg1 S3 122.97(6) . .
S2 Hg1 S3 107.75(7) 4_545 .
S1 Hg1 S3 108.86(7) . 7
S2 Hg1 S3 104.71(6) 4_545 7
S3 Hg1 S3 92.38(5) . 7
S1 Hg1 Hg1 128.69(5) . 7
S2 Hg1 Hg1 113.78(5) 4_545 7
S3 Hg1 Hg1 46.75(4) . 7
S3 Hg1 Hg1 45.64(4) 7 7
S2 Sb1 S1 96.65(7) . .
S2 Sb1 S3 97.83(7) . 4_545
S1 Sb1 S3 94.86(7) . 4_545
Sb1 S1 Hg1 102.56(8) . .
Sb1 S3 Hg1 108.86(7) 4 .
Sb1 S3 Hg1 103.36(6) 4 7
Hg1 S3 Hg1 87.62(5) . 7
Sb1 S2 Hg1 100.72(7) . 4
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Co1 N2 2.143(5) .
Co1 N2 2.143(5) 2
Co1 N3 2.174(5) 2
Co1 N3 2.174(5) .
Co1 N1 2.201(5) 2
Co1 N1 2.201(5) .
N1 C1 1.468(7) .
N1 H1C 0.9000 .
N1 H1D 0.9000 .
N2 C2 1.489(7) .
N2 H2C 0.9000 .
N2 H2D 0.9000 .
N3 C3 1.468(9) .
N3 H3C 0.9000 .
N3 H3D 0.9000 .
C1 C2 1.504(8) .
C1 H1A 0.9700 .
C1 H1B 0.9700 .
C2 H2A 0.9700 .
C2 H2B 0.9700 .
C3 C3 1.505(16) 2
C3 H3A 0.9700 .
C3 H3B 0.9700 .
Hg1 S1 2.459(2) .
Hg1 S2 2.5202(19) 4_545
Hg1 S3 2.6182(18) .
Hg1 S3 2.6675(18) 7
Hg1 Hg1 3.6591(17) 7
Sb1 S2 2.4179(18) .
Sb1 S1 2.4243(19) .
Sb1 S3 2.4541(17) 4_545
S3 Sb1 2.4541(17) 4
S3 Hg1 2.6674(18) 7
S2 Hg1 2.5202(19) 4
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
N1 H1D S2 0.90 2.86 3.641(5) 145.3 3_445
N2 H2C S2 0.90 2.60 3.375(5) 144.5 7_556
N2 H2D S1 0.90 2.75 3.564(5) 150.7 4
N3 H3D S2 0.90 2.99 3.766(7) 146.0 7_556
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
N2 Co1 N1 C1 -20.0(3) . .
N2 Co1 N1 C1 -117.0(4) 2 .
N3 Co1 N1 C1 152.1(4) 2 .
N3 Co1 N1 C1 70.1(4) . .
N1 Co1 N1 C1 -68.8(3) 2 .
N2 Co1 N2 C2 83.5(4) 2 .
N3 Co1 N2 C2 -53.6(11) 2 .
N3 Co1 N2 C2 -104.3(4) . .
N1 Co1 N2 C2 164.8(4) 2 .
N1 Co1 N2 C2 -9.8(4) . .
N2 Co1 N3 C3 155.3(4) . .
N2 Co1 N3 C3 -67.2(11) 2 .
N3 Co1 N3 C3 -15.8(3) 2 .
N1 Co1 N3 C3 -110.3(4) 2 .
N1 Co1 N3 C3 74.4(4) . .
Co1 N1 C1 C2 47.0(5) . .
Co1 N2 C2 C1 38.1(5) . .
N1 C1 C2 N2 -58.6(6) . .
Co1 N3 C3 C3 45.1(7) . 2
S2 Sb1 S1 Hg1 -126.44(7) . .
S3 Sb1 S1 Hg1 135.08(7) 4_545 .
S2 Hg1 S1 Sb1 -71.42(9) 4_545 .
S3 Hg1 S1 Sb1 64.87(9) . .
S3 Hg1 S1 Sb1 170.77(5) 7 .
Hg1 Hg1 S1 Sb1 123.07(6) 7 .
S1 Hg1 S3 Sb1 11.07(8) . 4
S2 Hg1 S3 Sb1 150.42(6) 4_545 4
S3 Hg1 S3 Sb1 -103.31(7) 7 4
Hg1 Hg1 S3 Sb1 -103.31(7) 7 4
S1 Hg1 S3 Hg1 114.38(7) . 7
S2 Hg1 S3 Hg1 -106.27(6) 4_545 7
S3 Hg1 S3 Hg1 0.0 7 7
S1 Sb1 S2 Hg1 112.45(7) . 4
S3 Sb1 S2 Hg1 -151.69(5) 4_545 4
