#------------------------------------------------------------------------------
#$Date: 2016-03-23 15:57:22 +0200 (Wed, 23 Mar 2016) $
#$Revision: 179355 $
#$URL: svn://www.crystallography.net/cod/cif/4/32/52/4325256.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_4325256
loop_
_publ_author_name
'Ziyi Chen'
'Daibing Luo'
'Maoping Kang'
'Zhien Lin'
_publ_section_title
;
 New Semiconducting Coordination Polymers from Zinc Sulfide Clusters and
 Chains
;
_journal_name_full               'Inorganic Chemistry'
_journal_page_first              4674
_journal_page_last               4676
_journal_paper_doi               10.1021/ic2004003
_journal_volume                  50
_journal_year                    2011
_chemical_formula_sum            'C34 H28 N2 S4 Zn2'
_chemical_formula_weight         723.56
_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                 103.425(2)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   12.0867(2)
_cell_length_b                   18.9621(3)
_cell_length_c                   14.1751(3)
_cell_measurement_reflns_used    6983
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      29.2080
_cell_measurement_theta_min      2.9488
_cell_volume                     3160.01(10)
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measurement_device_type  'Xcalibur, Eos'
_diffrn_measurement_method       '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  0.0177
_diffrn_reflns_av_sigmaI/netI    0.0386
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_k_max       21
_diffrn_reflns_limit_k_min       -22
_diffrn_reflns_limit_l_max       16
_diffrn_reflns_limit_l_min       -16
_diffrn_reflns_number            12171
_diffrn_reflns_theta_full        25.00
_diffrn_reflns_theta_max         25.00
_diffrn_reflns_theta_min         2.95
_exptl_absorpt_coefficient_mu    1.810
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.94005
_exptl_absorpt_correction_type   multi-scan
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.521
_exptl_crystal_description       prism
_exptl_crystal_F_000             1480
_exptl_crystal_size_max          0.18
_exptl_crystal_size_mid          0.16
_exptl_crystal_size_min          0.12
_refine_diff_density_max         0.346
_refine_diff_density_min         -0.267
_refine_diff_density_rms         0.046
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.919
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     379
_refine_ls_number_reflns         5557
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      0.919
_refine_ls_R_factor_all          0.0375
_refine_ls_R_factor_gt           0.0243
_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)+(0.0265P)²+0.0000P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0498
_refine_ls_wR_factor_ref         0.0512
_reflns_number_gt                4172
_reflns_number_total             5557
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ic2004003_si_001_2.cif
_cod_data_source_block           2
_cod_database_code               4325256
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
Zn1 Zn 0.220469(19) 0.194581(12) 0.082515(18) 0.02975(7) Uani 1 1 d .
Zn2 Zn 0.27931(2) 0.343561(12) 0.338263(18) 0.03123(8) Uani 1 1 d .
S1 S 0.30817(5) 0.08789(3) 0.10226(4) 0.03937(15) Uani 1 1 d .
S2 S 0.22946(5) 0.24766(3) -0.06935(4) 0.03297(14) Uani 1 1 d .
S3 S 0.26918(5) 0.29538(3) 0.17932(4) 0.03597(14) Uani 1 1 d .
S4 S 0.21164(6) 0.45495(3) 0.33974(5) 0.05459(19) Uani 1 1 d .
N1 N 0.04810(13) 0.18284(9) 0.06788(12) 0.0308(4) Uani 1 1 d .
N2 N -0.54695(13) 0.15671(8) -0.10431(12) 0.0298(4) Uani 1 1 d .
C1 C -0.02034(17) 0.23842(11) 0.06530(15) 0.0349(5) Uani 1 1 d .
H1A H 0.0118 0.2820 0.0856 0.042 Uiso 1 1 calc R
C2 C -0.13661(17) 0.23360(11) 0.03368(15) 0.0337(5) Uani 1 1 d .
H2A H -0.1813 0.2736 0.0331 0.040 Uiso 1 1 calc R
C3 C -0.18739(17) 0.16977(10) 0.00282(15) 0.0287(5) Uani 1 1 d .
C4 C -0.11611(18) 0.11225(11) 0.00902(17) 0.0412(6) Uani 1 1 d .
H4A H -0.1463 0.0676 -0.0077 0.049 Uiso 1 1 calc R
C5 C -0.00071(18) 0.12100(11) 0.03994(17) 0.0422(6) Uani 1 1 d .
H5A H 0.0458 0.0817 0.0415 0.051 Uiso 1 1 calc R
C6 C -0.48909(18) 0.21474(11) -0.11445(15) 0.0340(5) Uani 1 1 d .
H6A H -0.5292 0.2535 -0.1449 0.041 Uiso 1 1 calc R
C7 C -0.37368(17) 0.22032(11) -0.08244(15) 0.0333(5) Uani 1 1 d .
H7A H -0.3370 0.2619 -0.0923 0.040 Uiso 1 1 calc R
C8 C -0.31142(17) 0.16391(10) -0.03528(15) 0.0279(5) Uani 1 1 d .
C9 C -0.37140(17) 0.10341(10) -0.02549(16) 0.0359(5) Uani 1 1 d .
H9A H -0.3335 0.0639 0.0050 0.043 Uiso 1 1 calc R
C10 C -0.48722(18) 0.10179(11) -0.06095(16) 0.0371(6) Uani 1 1 d .
H10A H -0.5259 0.0603 -0.0544 0.044 Uiso 1 1 calc R
C11 C 0.40295(19) 0.09102(10) 0.21826(16) 0.0339(5) Uani 1 1 d .
C12 C 0.5171(2) 0.07448(11) 0.22630(18) 0.0451(6) Uani 1 1 d .
H12A H 0.5424 0.0643 0.1707 0.054 Uiso 1 1 calc R
C13 C 0.5929(2) 0.07301(12) 0.3154(2) 0.0599(8) Uani 1 1 d .
H13A H 0.6688 0.0620 0.3196 0.072 Uiso 1 1 calc R
C14 C 0.5565(3) 0.08772(13) 0.3980(2) 0.0678(9) Uani 1 1 d .
H14A H 0.6074 0.0863 0.4583 0.081 Uiso 1 1 calc R
C15 C 0.4437(3) 0.10471(12) 0.39120(19) 0.0612(8) Uani 1 1 d .
H15A H 0.4187 0.1149 0.4470 0.073 Uiso 1 1 calc R
C16 C 0.3684(2) 0.10656(11) 0.30208(17) 0.0447(6) Uani 1 1 d .
H16A H 0.2928 0.1185 0.2983 0.054 Uiso 1 1 calc R
C21 C 0.08677(18) 0.26981(10) -0.12729(15) 0.0309(5) Uani 1 1 d .
C22 C 0.0534(2) 0.33963(11) -0.12987(19) 0.0512(7) Uani 1 1 d .
H22A H 0.1057 0.3742 -0.1027 0.061 Uiso 1 1 calc R
C23 C -0.0573(3) 0.35806(13) -0.1726(2) 0.0663(8) Uani 1 1 d .
H23A H -0.0791 0.4052 -0.1744 0.080 Uiso 1 1 calc R
C24 C -0.1354(2) 0.30793(15) -0.21234(19) 0.0616(8) Uani 1 1 d .
H24A H -0.2099 0.3207 -0.2410 0.074 Uiso 1 1 calc R
C25 C -0.1030(2) 0.23883(14) -0.20949(17) 0.0528(7) Uani 1 1 d .
H25A H -0.1561 0.2045 -0.2359 0.063 Uiso 1 1 calc R
C26 C 0.00733(18) 0.21936(11) -0.16802(16) 0.0387(6) Uani 1 1 d .
H26A H 0.0285 0.1722 -0.1674 0.046 Uiso 1 1 calc R
C31 C 0.40627(17) 0.31690(10) 0.16214(15) 0.0297(5) Uani 1 1 d .
C32 C 0.48009(18) 0.26551(11) 0.14440(15) 0.0358(5) Uani 1 1 d .
H32A H 0.4559 0.2189 0.1358 0.043 Uiso 1 1 calc R
C33 C 0.58980(19) 0.28307(12) 0.13935(16) 0.0416(6) Uani 1 1 d .
H33A H 0.6391 0.2483 0.1276 0.050 Uiso 1 1 calc R
C34 C 0.6258(2) 0.35191(13) 0.15167(17) 0.0474(6) Uani 1 1 d .
H34A H 0.6997 0.3636 0.1492 0.057 Uiso 1 1 calc R
C35 C 0.5528(2) 0.40321(12) 0.16761(18) 0.0493(7) Uani 1 1 d .
H35A H 0.5773 0.4498 0.1755 0.059 Uiso 1 1 calc R
C36 C 0.4426(2) 0.38630(11) 0.17217(17) 0.0422(6) Uani 1 1 d .
H36A H 0.3930 0.4216 0.1820 0.051 Uiso 1 1 calc R
C41 C 0.07879(19) 0.45502(10) 0.25443(17) 0.0358(6) Uani 1 1 d .
C42 C -0.0180(2) 0.47330(11) 0.2851(2) 0.0502(7) Uani 1 1 d .
H42A H -0.0124 0.4822 0.3506 0.060 Uiso 1 1 calc R
C43 C -0.1221(2) 0.47852(14) 0.2211(3) 0.0707(9) Uani 1 1 d .
H43A H -0.1856 0.4914 0.2435 0.085 Uiso 1 1 calc R
C44 C -0.1328(3) 0.46503(14) 0.1256(3) 0.0791(11) Uani 1 1 d .
H44A H -0.2033 0.4688 0.0823 0.095 Uiso 1 1 calc R
C45 C -0.0383(3) 0.44571(14) 0.0935(2) 0.0688(9) Uani 1 1 d .
H45A H -0.0454 0.4354 0.0282 0.083 Uiso 1 1 calc R
C46 C 0.0676(2) 0.44131(11) 0.15708(18) 0.0498(7) Uani 1 1 d .
H46A H 0.1311 0.4291 0.1341 0.060 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'
Zn Zn 0.2839 1.4301 '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 Zn1 S1 110.42(5) . .
N1 Zn1 S3 104.94(5) . .
S1 Zn1 S3 127.37(2) . .
N1 Zn1 S2 102.15(5) . .
S1 Zn1 S2 111.52(2) . .
S3 Zn1 S2 97.20(2) . .
N2 Zn2 S4 109.52(5) 4_666 .
N2 Zn2 S2 98.53(5) 4_666 4_566
S4 Zn2 S2 123.04(3) . 4_566
N2 Zn2 S3 101.17(5) 4_666 .
S4 Zn2 S3 114.97(2) . .
S2 Zn2 S3 106.28(2) 4_566 .
C11 S1 Zn1 105.49(7) . .
C21 S2 Zn2 105.37(7) . 4_565
C21 S2 Zn1 105.77(7) . .
Zn2 S2 Zn1 105.30(2) 4_565 .
C31 S3 Zn1 102.83(7) . .
C31 S3 Zn2 101.22(7) . .
Zn1 S3 Zn2 143.85(3) . .
C41 S4 Zn2 105.43(7) . .
C5 N1 C1 117.28(17) . .
C5 N1 Zn1 119.59(14) . .
C1 N1 Zn1 121.59(13) . .
C6 N2 C10 117.02(17) . .
C6 N2 Zn2 118.09(13) . 4_465
C10 N2 Zn2 124.83(14) . 4_465
N1 C1 C2 122.43(18) . .
N1 C1 H1A 118.8 . .
C2 C1 H1A 118.8 . .
C1 C2 C3 120.44(19) . .
C1 C2 H2A 119.8 . .
C3 C2 H2A 119.8 . .
C4 C3 C2 116.58(18) . .
C4 C3 C8 122.02(18) . .
C2 C3 C8 121.40(18) . .
C5 C4 C3 119.89(19) . .
C5 C4 H4A 120.1 . .
C3 C4 H4A 120.1 . .
N1 C5 C4 123.3(2) . .
N1 C5 H5A 118.3 . .
C4 C5 H5A 118.3 . .
N2 C6 C7 123.36(19) . .
N2 C6 H6A 118.3 . .
C7 C6 H6A 118.3 . .
C6 C7 C8 119.86(19) . .
C6 C7 H7A 120.1 . .
C8 C7 H7A 120.1 . .
C9 C8 C7 116.77(18) . .
C9 C8 C3 122.57(18) . .
C7 C8 C3 120.66(18) . .
C10 C9 C8 119.72(19) . .
C10 C9 H9A 120.1 . .
C8 C9 H9A 120.1 . .
N2 C10 C9 123.24(19) . .
N2 C10 H10A 118.4 . .
C9 C10 H10A 118.4 . .
C16 C11 C12 118.0(2) . .
C16 C11 S1 123.09(18) . .
C12 C11 S1 118.84(18) . .
C13 C12 C11 121.0(3) . .
C13 C12 H12A 119.5 . .
C11 C12 H12A 119.5 . .
C14 C13 C12 120.1(3) . .
C14 C13 H13A 119.9 . .
C12 C13 H13A 119.9 . .
C13 C14 C15 119.6(3) . .
C13 C14 H14A 120.2 . .
C15 C14 H14A 120.2 . .
C16 C15 C14 120.1(3) . .
C16 C15 H15A 119.9 . .
C14 C15 H15A 119.9 . .
C15 C16 C11 121.1(2) . .
C15 C16 H16A 119.4 . .
C11 C16 H16A 119.4 . .
C22 C21 C26 118.8(2) . .
C22 C21 S2 118.93(17) . .
C26 C21 S2 122.26(16) . .
C23 C22 C21 120.1(2) . .
C23 C22 H22A 120.0 . .
C21 C22 H22A 120.0 . .
C24 C23 C22 120.8(2) . .
C24 C23 H23A 119.6 . .
C22 C23 H23A 119.6 . .
C23 C24 C25 119.3(2) . .
C23 C24 H24A 120.4 . .
C25 C24 H24A 120.4 . .
C24 C25 C26 120.9(2) . .
C24 C25 H25A 119.6 . .
C26 C25 H25A 119.6 . .
C25 C26 C21 120.2(2) . .
C25 C26 H26A 119.9 . .
C21 C26 H26A 119.9 . .
C32 C31 C36 119.08(19) . .
C32 C31 S3 121.64(15) . .
C36 C31 S3 119.18(17) . .
C31 C32 C33 120.38(19) . .
C31 C32 H32A 119.8 . .
C33 C32 H32A 119.8 . .
C34 C33 C32 120.0(2) . .
C34 C33 H33A 120.0 . .
C32 C33 H33A 120.0 . .
C35 C34 C33 120.0(2) . .
C35 C34 H34A 120.0 . .
C33 C34 H34A 120.0 . .
C34 C35 C36 120.5(2) . .
C34 C35 H35A 119.8 . .
C36 C35 H35A 119.8 . .
C31 C36 C35 120.0(2) . .
C31 C36 H36A 120.0 . .
C35 C36 H36A 120.0 . .
C46 C41 C42 117.9(2) . .
C46 C41 S4 123.07(19) . .
C42 C41 S4 118.94(19) . .
C43 C42 C41 121.4(3) . .
C43 C42 H42A 119.3 . .
C41 C42 H42A 119.3 . .
C44 C43 C42 120.5(3) . .
C44 C43 H43A 119.7 . .
C42 C43 H43A 119.7 . .
C43 C44 C45 119.2(3) . .
C43 C44 H44A 120.4 . .
C45 C44 H44A 120.4 . .
C44 C45 C46 120.9(3) . .
C44 C45 H45A 119.5 . .
C46 C45 H45A 119.5 . .
C41 C46 C45 120.0(3) . .
C41 C46 H46A 120.0 . .
C45 C46 H46A 120.0 . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Zn1 N1 2.0573(16) .
Zn1 S1 2.2709(6) .
Zn1 S3 2.3469(6) .
Zn1 S2 2.4017(6) .
Zn2 N2 2.0685(16) 4_666
Zn2 S4 2.2669(6) .
Zn2 S2 2.3316(6) 4_566
Zn2 S3 2.4078(6) .
S1 C11 1.773(2) .
S2 C21 1.780(2) .
S2 Zn2 2.3316(6) 4_565
S3 C31 1.777(2) .
S4 C41 1.772(2) .
N1 C5 1.331(2) .
N1 C1 1.335(2) .
N2 C6 1.329(2) .
N2 C10 1.333(2) .
N2 Zn2 2.0685(16) 4_465
C1 C2 1.375(3) .
C1 H1A 0.9300 .
C2 C3 1.381(3) .
C2 H2A 0.9300 .
C3 C4 1.380(3) .
C3 C8 1.475(3) .
C4 C5 1.372(3) .
C4 H4A 0.9300 .
C5 H5A 0.9300 .
C6 C7 1.367(3) .
C6 H6A 0.9300 .
C7 C8 1.387(3) .
C7 H7A 0.9300 .
C8 C9 1.381(3) .
C9 C10 1.374(3) .
C9 H9A 0.9300 .
C10 H10A 0.9300 .
C11 C16 1.380(3) .
C11 C12 1.393(3) .
C12 C13 1.378(3) .
C12 H12A 0.9300 .
C13 C14 1.372(4) .
C13 H13A 0.9300 .
C14 C15 1.382(4) .
C14 H14A 0.9300 .
C15 C16 1.376(3) .
C15 H15A 0.9300 .
C16 H16A 0.9300 .
C21 C22 1.382(3) .
C21 C26 1.383(3) .
C22 C23 1.380(3) .
C22 H22A 0.9300 .
C23 C24 1.365(4) .
C23 H23A 0.9300 .
C24 C25 1.366(3) .
C24 H24A 0.9300 .
C25 C26 1.377(3) .
C25 H25A 0.9300 .
C26 H26A 0.9300 .
C31 C32 1.383(3) .
C31 C36 1.384(3) .
C32 C33 1.385(3) .
C32 H32A 0.9300 .
C33 C34 1.374(3) .
C33 H33A 0.9300 .
C34 C35 1.366(3) .
C34 H34A 0.9300 .
C35 C36 1.387(3) .
C35 H35A 0.9300 .
C36 H36A 0.9300 .
C41 C46 1.380(3) .
C41 C42 1.384(3) .
C42 C43 1.373(4) .
C42 H42A 0.9300 .
C43 C44 1.354(4) .
C43 H43A 0.9300 .
C44 C45 1.374(4) .
C44 H44A 0.9300 .
C45 C46 1.386(4) .
C45 H45A 0.9300 .
C46 H46A 0.9300 .
