#------------------------------------------------------------------------------
#$Date: 2016-02-18 17:37:37 +0200 (Thu, 18 Feb 2016) $
#$Revision: 176729 $
#$URL: svn://www.crystallography.net/cod/cif/1/50/83/1508383.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_1508383
loop_
_publ_author_name
'Nita, Gabriela'
'Branzea, Diana'
'Pop, Flavia'
'El-Ghayoury, Abdelkrim'
'Avarvari, Narcis'
_publ_section_title
;
 Electroactive Bisiminopyridine Ligands: Synthesis and Complexation
 Studies
;
_journal_issue                   2
_journal_name_full               Crystals
_journal_page_first              338
_journal_page_last               348
_journal_paper_doi               10.3390/cryst2020338
_journal_volume                  2
_journal_year                    2012
_chemical_formula_moiety         'C35 H27 Cl2 N3 S12 Zn'
_chemical_formula_sum            'C35 H27 Cl2 N3 S12 Zn'
_chemical_formula_weight         1010.59
_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                 98.111(13)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   11.8152(16)
_cell_length_b                   10.100(2)
_cell_length_c                   35.579(6)
_cell_measurement_reflns_used    9352
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      27.54
_cell_measurement_theta_min      1.16
_cell_volume                     4203.3(12)
_computing_cell_refinement
'Dirax/lsq (Duisenberg & Schreurs, 1989-2000)'
_computing_data_collection       KappaCCD
_computing_data_reduction        'Denzo and Scalepak'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1997)'
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full 0.985
_diffrn_measured_fraction_theta_max 0.985
_diffrn_measurement_device_type  area_detector
_diffrn_measurement_method       CCD
_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  0.0560
_diffrn_reflns_av_sigmaI/netI    0.0294
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_l_max       46
_diffrn_reflns_limit_l_min       -45
_diffrn_reflns_number            55720
_diffrn_reflns_theta_full        27.54
_diffrn_reflns_theta_max         27.54
_diffrn_reflns_theta_min         1.16
_exptl_absorpt_coefficient_mu    1.340
_exptl_absorpt_correction_T_max  0.987
_exptl_absorpt_correction_T_min  0.732
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   sadabs
_exptl_crystal_colour            dark
_exptl_crystal_density_diffrn    1.597
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       plate
_exptl_crystal_F_000             2056
_exptl_crystal_size_max          0.3
_exptl_crystal_size_mid          0.2
_exptl_crystal_size_min          0.01
_refine_diff_density_max         0.394
_refine_diff_density_min         -0.416
_refine_diff_density_rms         0.077
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.197
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     243
_refine_ls_number_reflns         4760
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.197
_refine_ls_R_factor_all          0.0968
_refine_ls_R_factor_gt           0.0597
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.0219P)²+17.1909P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1051
_refine_ls_wR_factor_ref         0.1227
_reflns_number_gt                3371
_reflns_number_total             4760
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file
C35H27Cl2N3S12Zn_C2_c_crystals-02-00338-s001_DC127.cif
_cod_data_source_block           4_chateigner_1508383
_cod_depositor_comments
;
The following automatic conversions were performed:

'_symmetry_cell_setting' value 'Monoclinic' changed to 'monoclinic'
according to the built-in table from CIF Core dictionary named
'cif_core.dic' version 2.4.1 from 2010-06-29.

Automatic conversion script
Id: cif_fix_values 1715 2011-07-08 13:25:40Z adriana 

The following automatic conversions were performed:

'_exptl_crystal_density_meas' value 'not measured' was changed to '?'
- the value is perceived as not measured.

Automatic conversion script
Id: cif_fix_values 3008 2015-01-20 13:52:24Z robertas 
;
_cod_original_cell_volume        4203.2(12)
_cod_original_sg_symbol_H-M      C2/c
_cod_database_code               1508383
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
C1 C 1.0729(3) 0.4344(4) 0.23134(13) 0.0473(10) Uani 1 1 d .
C2 C 1.0754(4) 0.5716(5) 0.23095(15) 0.0589(12) Uani 1 1 d .
H2 H 1.1269 0.6167 0.2181 0.071 Uiso 1 1 calc R
C3 C 1.0000 0.6398(7) 0.2500 0.0630(19) Uani 1 2 d S
H3 H 1.0000 0.7319 0.2500 0.076 Uiso 1 2 calc SR
C4 C 1.1474(3) 0.3526(4) 0.21153(13) 0.0505(11) Uani 1 1 d .
H4 H 1.2012 0.3923 0.1984 0.061 Uiso 1 1 calc R
C5 C 1.2087(3) 0.1459(4) 0.19236(12) 0.0439(10) Uani 1 1 d .
C6 C 1.2863(4) 0.1955(5) 0.16954(14) 0.0561(12) Uani 1 1 d .
H6 H 1.2939 0.2865 0.1667 0.067 Uiso 1 1 calc R
C7 C 1.3509(4) 0.1108(5) 0.15144(14) 0.0579(12) Uani 1 1 d .
H7 H 1.4017 0.1455 0.1363 0.069 Uiso 1 1 calc R
C8 C 1.3429(3) -0.0255(4) 0.15507(12) 0.0437(10) Uani 1 1 d .
C9 C 1.2657(4) -0.0748(5) 0.17822(13) 0.0526(11) Uani 1 1 d .
H9 H 1.2596 -0.1657 0.1816 0.063 Uiso 1 1 calc R
C10 C 1.1991(4) 0.0101(4) 0.19595(13) 0.0511(11) Uani 1 1 d .
H10 H 1.1468 -0.0244 0.2106 0.061 Uiso 1 1 calc R
C11 C 1.4096(3) -0.1167(4) 0.13439(12) 0.0460(10) Uani 1 1 d .
C12 C 1.3832(4) -0.2412(5) 0.12453(14) 0.0581(13) Uani 1 1 d .
H12 H 1.3191 -0.2807 0.1322 0.070 Uiso 1 1 calc R
C13 C 1.5676(4) -0.2017(4) 0.09587(13) 0.0509(11) Uani 1 1 d .
C14 C 1.6602(4) -0.2170(4) 0.07846(13) 0.0504(11) Uani 1 1 d .
C15 C 1.8591(4) -0.2013(5) 0.05543(13) 0.0511(11) Uani 1 1 d .
C16 C 1.8185(3) -0.3213(4) 0.04402(13) 0.0502(11) Uani 1 1 d .
C17 C 2.0732(5) -0.1735(7) 0.0925(2) 0.108(3) Uani 1 1 d .
H17A H 2.0360 -0.1339 0.1120 0.162 Uiso 1 1 calc R
H17B H 2.1484 -0.1367 0.0933 0.162 Uiso 1 1 calc R
H17C H 2.0788 -0.2674 0.0965 0.162 Uiso 1 1 calc R
C18 C 1.8149(5) -0.5806(5) 0.01695(18) 0.0838(18) Uani 1 1 d .
H18A H 1.8133 -0.6126 0.0423 0.126 Uiso 1 1 calc R
H18B H 1.8504 -0.6455 0.0027 0.126 Uiso 1 1 calc R
H18C H 1.7381 -0.5649 0.0049 0.126 Uiso 1 1 calc R
N1 N 1.0000 0.3674(5) 0.2500 0.0436(11) Uani 1 2 d S
N2 N 1.1388(3) 0.2272(4) 0.21217(10) 0.0446(8) Uani 1 1 d .
S1 S 1.53628(10) -0.05544(12) 0.11918(4) 0.0591(3) Uani 1 1 d .
S2 S 1.46743(11) -0.32923(13) 0.09772(5) 0.0701(4) Uani 1 1 d .
S3 S 1.76945(10) -0.09874(12) 0.07874(4) 0.0599(3) Uani 1 1 d .
S4 S 1.68137(10) -0.36255(12) 0.05310(4) 0.0607(4) Uani 1 1 d .
S5 S 1.89477(11) -0.42916(14) 0.01874(4) 0.0695(4) Uani 1 1 d .
S6 S 1.99126(11) -0.14075(14) 0.04689(4) 0.0680(4) Uani 1 1 d .
Cl1 Cl 0.88531(11) 0.05265(14) 0.20566(4) 0.0718(4) Uani 1 1 d .
Zn1 Zn 1.0000 0.16427(7) 0.2500 0.0482(2) Uani 1 2 d S
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'
Cl Cl 0.1484 0.1585 '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 C1 C2 121.6(4) . .
N1 C1 C4 115.3(4) . .
C2 C1 C4 123.1(4) . .
C3 C2 C1 118.6(5) . .
C3 C2 H2 120.7 . .
C1 C2 H2 120.7 . .
C2 C3 C2 120.0(6) 2_755 .
C2 C3 H3 120.0 2_755 .
C2 C3 H3 120.0 . .
N2 C4 C1 120.0(4) . .
N2 C4 H4 120.0 . .
C1 C4 H4 120.0 . .
C10 C5 C6 118.5(4) . .
C10 C5 N2 117.8(4) . .
C6 C5 N2 123.7(4) . .
C7 C6 C5 120.3(4) . .
C7 C6 H6 119.9 . .
C5 C6 H6 119.9 . .
C6 C7 C8 121.8(4) . .
C6 C7 H7 119.1 . .
C8 C7 H7 119.1 . .
C7 C8 C9 117.7(4) . .
C7 C8 C11 121.7(4) . .
C9 C8 C11 120.5(4) . .
C10 C9 C8 120.6(4) . .
C10 C9 H9 119.7 . .
C8 C9 H9 119.7 . .
C9 C10 C5 121.1(4) . .
C9 C10 H10 119.5 . .
C5 C10 H10 119.5 . .
C12 C11 C8 126.9(4) . .
C12 C11 S1 115.2(3) . .
C8 C11 S1 117.9(3) . .
C11 C12 S2 120.2(3) . .
C11 C12 H12 119.9 . .
S2 C12 H12 119.9 . .
C14 C13 S2 122.1(3) . .
C14 C13 S1 123.7(3) . .
S2 C13 S1 114.2(2) . .
C13 C14 S3 124.5(4) . .
C13 C14 S4 121.2(3) . .
S3 C14 S4 114.4(2) . .
C16 C15 S6 123.6(3) . .
C16 C15 S3 117.2(3) . .
S6 C15 S3 119.1(3) . .
C15 C16 S5 122.1(3) . .
C15 C16 S4 117.4(3) . .
S5 C16 S4 120.5(3) . .
S6 C17 H17A 109.5 . .
S6 C17 H17B 109.5 . .
H17A C17 H17B 109.5 . .
S6 C17 H17C 109.5 . .
H17A C17 H17C 109.5 . .
H17B C17 H17C 109.5 . .
S5 C18 H18A 109.5 . .
S5 C18 H18B 109.5 . .
H18A C18 H18B 109.5 . .
S5 C18 H18C 109.5 . .
H18A C18 H18C 109.5 . .
H18B C18 H18C 109.5 . .
C1 N1 C1 119.5(5) 2_755 .
C1 N1 Zn1 120.2(3) 2_755 .
C1 N1 Zn1 120.2(3) . .
C4 N2 C5 120.9(4) . .
C4 N2 Zn1 110.1(3) . .
C5 N2 Zn1 129.0(3) . .
C13 S1 C11 95.4(2) . .
C12 S2 C13 95.0(2) . .
C14 S3 C15 95.0(2) . .
C16 S4 C14 95.7(2) . .
C16 S5 C18 104.1(2) . .
C15 S6 C17 99.2(3) . .
N1 Zn1 Cl1 120.30(4) . .
N1 Zn1 Cl1 120.30(4) . 2_755
Cl1 Zn1 Cl1 119.40(9) . 2_755
N1 Zn1 N2 74.31(9) . 2_755
Cl1 Zn1 N2 97.94(9) . 2_755
Cl1 Zn1 N2 97.74(9) 2_755 2_755
N1 Zn1 N2 74.31(9) . .
Cl1 Zn1 N2 97.74(9) . .
Cl1 Zn1 N2 97.94(9) 2_755 .
N2 Zn1 N2 148.63(18) 2_755 .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
C1 N1 1.342(5) .
C1 C2 1.387(6) .
C1 C4 1.459(6) .
C2 C3 1.377(6) .
C2 H2 0.9300 .
C3 C2 1.377(6) 2_755
C3 H3 0.9300 .
C4 N2 1.271(5) .
C4 H4 0.9300 .
C5 C10 1.384(6) .
C5 C6 1.400(5) .
C5 N2 1.420(5) .
C6 C7 1.367(6) .
C6 H6 0.9300 .
C7 C8 1.387(6) .
C7 H7 0.9300 .
C8 C9 1.403(5) .
C8 C11 1.475(6) .
C9 C10 1.376(6) .
C9 H9 0.9300 .
C10 H10 0.9300 .
C11 C12 1.330(6) .
C11 S1 1.774(4) .
C12 S2 1.720(4) .
C12 H12 0.9300 .
C13 C14 1.340(5) .
C13 S2 1.756(4) .
C13 S1 1.759(4) .
C14 S3 1.758(4) .
C14 S4 1.761(5) .
C15 C16 1.345(6) .
C15 S6 1.743(4) .
C15 S3 1.769(4) .
C16 S5 1.742(4) .
C16 S4 1.747(4) .
C17 S6 1.798(7) .
C17 H17A 0.9600 .
C17 H17B 0.9600 .
C17 H17C 0.9600 .
C18 S5 1.794(5) .
C18 H18A 0.9600 .
C18 H18B 0.9600 .
C18 H18C 0.9600 .
N1 C1 1.342(5) 2_755
N1 Zn1 2.052(5) .
N2 Zn1 2.351(3) .
Cl1 Zn1 2.2345(13) .
Zn1 Cl1 2.2345(13) 2_755
Zn1 N2 2.351(3) 2_755
