#------------------------------------------------------------------------------
#$Date: 2016-02-13 14:50:18 +0200 (Sat, 13 Feb 2016) $
#$Revision: 176428 $
#$URL: svn://www.crystallography.net/cod/cif/7/22/05/7220595.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_7220595
loop_
_publ_author_name
'Liu, Kang'
'Ma, Benhua'
'Guo, Xiaolei'
'Ma, Dingxuan'
'Meng, Lingkun'
'Zeng, Guang'
'Yang, Fen'
'Li, Guanghua'
'Shi, Zhan'
'Feng, Shouhua'
_publ_section_title
;
 Syntheses, structures, luminescence and magnetic properties of eleven
 coordination polymers constructed by a N,N′-sulfuryldiimidazole
 ligand
;
_journal_issue                   27
_journal_name_full               CrystEngComm
_journal_page_first              5054
_journal_paper_doi               10.1039/C5CE00807G
_journal_volume                  17
_journal_year                    2015
_chemical_formula_moiety         'C6 H8 N6 O9 S Zn'
_chemical_formula_sum            'C6 H8 N6 O9 S Zn'
_chemical_formula_weight         405.61
_chemical_melting_point          ?
_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
_audit_update_record
;
2015-05-26 deposited with the CCDC.
2015-06-01 downloaded from the CCDC.
;
_cell_angle_alpha                90.00
_cell_angle_beta                 100.84(3)
_cell_angle_gamma                90.00
_cell_formula_units_Z            8
_cell_length_a                   16.337(3)
_cell_length_b                   11.925(2)
_cell_length_c                   14.007(3)
_cell_measurement_reflns_used    3050
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      27.43
_cell_measurement_theta_min      3.42
_cell_volume                     2680.1(9)
_computing_cell_refinement       Process-auto
_computing_data_collection       Process-auto
_computing_data_reduction        Process-auto
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      293(2)
_diffrn_detector_area_resol_mean 10.0
_diffrn_measured_fraction_theta_full 0.996
_diffrn_measured_fraction_theta_max 0.996
_diffrn_measurement_device_type  'Rigaku RAXIS-RAPID'
_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  0.0646
_diffrn_reflns_av_sigmaI/netI    0.0518
_diffrn_reflns_limit_h_max       18
_diffrn_reflns_limit_h_min       -21
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_l_max       18
_diffrn_reflns_limit_l_min       -18
_diffrn_reflns_number            12773
_diffrn_reflns_theta_full        27.43
_diffrn_reflns_theta_max         27.43
_diffrn_reflns_theta_min         3.42
_diffrn_standards_decay_%        0
_diffrn_standards_interval_count 0
_diffrn_standards_interval_time  0
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    2.053
_exptl_absorpt_correction_T_max  0.602
_exptl_absorpt_correction_T_min  0.589
_exptl_absorpt_correction_type   empirical
_exptl_absorpt_process_details   Process-auto
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    2.011
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             1632
_exptl_crystal_size_max          0.27
_exptl_crystal_size_mid          0.26
_exptl_crystal_size_min          0.24
_refine_diff_density_max         0.568
_refine_diff_density_min         -0.969
_refine_diff_density_rms         0.100
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.071
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     216
_refine_ls_number_reflns         3050
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.071
_refine_ls_R_factor_all          0.0489
_refine_ls_R_factor_gt           0.0376
_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)+(0.0298P)²+4.1770P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0782
_refine_ls_wR_factor_ref         0.0830
_reflns_number_gt                2514
_reflns_number_total             3050
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            c5ce00807g3.cif
_cod_data_source_block           lk
_cod_depositor_comments
;
The following automatic conversions were performed:

'_chemical_melting_point' value 'not measured' was changed to '?' -
the value is undefined or not given.

'_exptl_crystal_density_meas' value 'none' was changed to '?' - the
value is perceived as not measured.

Automatic conversion script
Id: cif_fix_values 3271 2015-04-21 07:52:19Z andrius 

 Adding full bibliography for 7220595--7220605.cif.
;
_cod_original_sg_symbol_Hall     -C2yc
_cod_original_sg_symbol_H-M      C2/c
_cod_database_code               7220595
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
Zn1 Zn 0.28366(2) 0.02044(3) 0.22162(2) 0.01525(11) Uani 1 1 d .
S1 S 0.02524(4) 0.13483(6) -0.09637(5) 0.01547(16) Uani 1 1 d .
O1 O -0.06085(12) 0.13558(17) -0.09534(14) 0.0195(4) Uani 1 1 d .
O2 O 0.06536(12) 0.06263(17) -0.15262(14) 0.0192(4) Uani 1 1 d .
O3 O 0.28562(15) 0.1554(2) 0.32230(16) 0.0208(5) Uani 1 1 d .
H3A H 0.262(2) 0.210(3) 0.318(2) 0.018(9) Uiso 1 1 d .
H3C H 0.289(2) 0.132(3) 0.381(3) 0.042(11) Uiso 1 1 d .
O4 O 0.30044(14) -0.14005(17) 0.15711(14) 0.0225(5) Uani 1 1 d .
O5 O 0.34650(15) -0.24272(19) 0.05049(16) 0.0304(5) Uani 1 1 d .
O6 O 0.29953(14) -0.07504(17) 0.01137(14) 0.0244(5) Uani 1 1 d .
O7 O 0.24725(12) -0.08394(17) 0.32444(14) 0.0192(4) Uani 1 1 d .
O8 O 0.31983(13) -0.17508(17) 0.44610(14) 0.0215(5) Uani 1 1 d .
O9 O 0.38163(13) -0.06521(18) 0.35653(15) 0.0232(5) Uani 1 1 d .
N1 N 0.17402(15) 0.07586(19) 0.14069(17) 0.0168(5) Uani 1 1 d .
N2 N 0.07400(14) 0.11753(19) 0.01806(16) 0.0157(5) Uani 1 1 d .
N3 N 0.04974(14) 0.26484(19) -0.12338(16) 0.0148(5) Uani 1 1 d .
N4 N 0.12333(15) 0.4031(2) -0.16748(16) 0.0158(5) Uani 1 1 d .
N5 N 0.31579(16) -0.1541(2) 0.07121(17) 0.0202(5) Uani 1 1 d .
N6 N 0.31802(15) -0.1098(2) 0.37787(16) 0.0175(5) Uani 1 1 d .
C1 C 0.15216(18) 0.0739(2) 0.0460(2) 0.0164(6) Uani 1 1 d .
H1B H 0.1851 0.0468 0.0037 0.020 Uiso 1 1 calc R
C2 C 0.10741(18) 0.1238(2) 0.1761(2) 0.0196(6) Uani 1 1 d .
H2B H 0.1061 0.1354 0.2414 0.024 Uiso 1 1 calc R
C3 C 0.04590(19) 0.1506(2) 0.1023(2) 0.0197(6) Uani 1 1 d .
H3B H -0.0048 0.1842 0.1061 0.024 Uiso 1 1 calc R
C4 C 0.12008(17) 0.2937(2) -0.15771(19) 0.0154(6) Uani 1 1 d .
H4A H 0.1596 0.2434 -0.1720 0.018 Uiso 1 1 calc R
C5 C 0.05273(18) 0.4471(2) -0.1371(2) 0.0174(6) Uani 1 1 d .
H5A H 0.0393 0.5228 -0.1368 0.021 Uiso 1 1 calc R
C6 C 0.00739(18) 0.3635(2) -0.1087(2) 0.0188(6) Uani 1 1 d .
H6A H -0.0416 0.3700 -0.0844 0.023 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'
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'
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
N4 Zn1 N1 106.65(9) 7 .
N4 Zn1 O7 149.18(9) 7 .
N1 Zn1 O7 104.11(9) . .
N4 Zn1 O3 89.36(9) 7 .
N1 Zn1 O3 91.45(10) . .
O7 Zn1 O3 87.97(8) . .
N4 Zn1 O4 94.51(9) 7 .
N1 Zn1 O4 102.83(9) . .
O7 Zn1 O4 80.44(8) . .
O3 Zn1 O4 163.40(9) . .
N4 Zn1 O9 92.79(8) 7 .
N1 Zn1 O9 159.77(8) . .
O7 Zn1 O9 56.41(7) . .
O3 Zn1 O9 83.05(9) . .
O4 Zn1 O9 80.65(8) . .
O1 S1 O2 125.43(13) . .
O1 S1 N3 106.25(12) . .
O2 S1 N3 106.57(12) . .
O1 S1 N2 106.80(12) . .
O2 S1 N2 105.91(12) . .
N3 S1 N2 104.05(12) . .
Zn1 O3 H3A 131(3) . .
Zn1 O3 H3C 112(3) . .
H3A O3 H3C 107(3) . .
N5 O4 Zn1 124.79(17) . .
N6 O7 Zn1 101.73(15) . .
N6 O9 Zn1 84.85(15) . .
C1 N1 C2 106.5(2) . .
C1 N1 Zn1 127.0(2) . .
C2 N1 Zn1 126.52(19) . .
C1 N2 C3 107.6(2) . .
C1 N2 S1 125.16(19) . .
C3 N2 S1 127.1(2) . .
C4 N3 C6 108.1(2) . .
C4 N3 S1 124.6(2) . .
C6 N3 S1 127.13(19) . .
C4 N4 C5 106.7(2) . .
C4 N4 Zn1 122.05(19) . 7
C5 N4 Zn1 131.20(19) . 7
O5 N5 O6 122.2(2) . .
O5 N5 O4 119.6(2) . .
O6 N5 O4 118.2(2) . .
O8 N6 O9 123.7(2) . .
O8 N6 O7 119.4(2) . .
O9 N6 O7 117.0(2) . .
N1 C1 N2 110.3(2) . .
N1 C1 H1B 124.9 . .
N2 C1 H1B 124.9 . .
C3 C2 N1 110.2(2) . .
C3 C2 H2B 124.9 . .
N1 C2 H2B 124.9 . .
C2 C3 N2 105.4(2) . .
C2 C3 H3B 127.3 . .
N2 C3 H3B 127.3 . .
N4 C4 N3 109.8(2) . .
N4 C4 H4A 125.1 . .
N3 C4 H4A 125.1 . .
C6 C5 N4 110.0(3) . .
C6 C5 H5A 125.0 . .
N4 C5 H5A 125.0 . .
C5 C6 N3 105.3(2) . .
C5 C6 H6A 127.3 . .
N3 C6 H6A 127.3 . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Zn1 N4 2.037(2) 7
Zn1 N1 2.041(2) .
Zn1 O7 2.0734(19) .
Zn1 O3 2.136(2) .
Zn1 O4 2.156(2) .
Zn1 O9 2.457(2) .
S1 O1 1.409(2) .
S1 O2 1.409(2) .
S1 N3 1.663(2) .
S1 N2 1.663(2) .
O3 H3A 0.75(4) .
O3 H3C 0.86(4) .
O4 N5 1.285(3) .
O5 N5 1.228(3) .
O6 N5 1.256(3) .
O7 N6 1.291(3) .
O8 N6 1.229(3) .
O9 N6 1.252(3) .
N1 C1 1.307(3) .
N1 C2 1.400(4) .
N2 C1 1.366(4) .
N2 C3 1.401(3) .
N3 C4 1.370(3) .
N3 C6 1.400(4) .
N4 C4 1.315(4) .
N4 C5 1.404(4) .
N4 Zn1 2.037(2) 7
C1 H1B 0.9300 .
C2 C3 1.338(4) .
C2 H2B 0.9300 .
C3 H3B 0.9300 .
C4 H4A 0.9300 .
C5 C6 1.346(4) .
C5 H5A 0.9300 .
C6 H6A 0.9300 .
