#------------------------------------------------------------------------------
#$Date: 2016-02-18 17:37:37 +0200 (Thu, 18 Feb 2016) $
#$Revision: 176729 $
#$URL: svn://www.crystallography.net/cod/cif/1/51/75/1517585.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_1517585
loop_
_publ_author_name
'Shi-Yao Yang'
'Hong-Bo Yuan'
'Xiao-Bin Xu'
'Rong-Bin Huang'
_publ_section_title
;
 Influential factors on assembly of first-row transition metal
 coordination polymers
;
_journal_name_full
;
Inorganica Chimica Acta
;
_journal_page_first              53
_journal_page_last               62
_journal_volume                  403
_journal_year                    2013
_chemical_formula_moiety         'C10 H11 N O5 S Zn'
_chemical_formula_sum            'C10 H11 N O5 S Zn'
_chemical_formula_weight         322.63
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2yn'
_symmetry_space_group_name_H-M   'P 1 21/n 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_cell_angle_alpha                90.00
_cell_angle_beta                 100.734(2)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   8.4866(2)
_cell_length_b                   14.8476(4)
_cell_length_c                   10.1406(3)
_cell_measurement_temperature    153(2)
_cell_volume                     1255.41(6)
_computing_cell_refinement
;
CrysAlis RED, Oxford Diffraction Ltd., Version 1.171.31.8
;
_computing_data_collection
;
CrysAlis CCD, Oxford Diffraction Ltd., Version 1.171.31.8
;
_computing_data_reduction
;
CrysAlis RED, Oxford Diffraction Ltd., Version 1.171.31.8
;
_computing_molecular_graphics    'ORTEP-II (Johnson, 1976)'
_computing_publication_material  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1997)'
_diffrn_ambient_temperature      153(2)
_diffrn_detector_area_resol_mean 16.1903
_diffrn_measured_fraction_theta_full 0.987
_diffrn_measured_fraction_theta_max 0.866
_diffrn_measurement_device_type  'Gemini S Ultra CrysAlis CCD, Oxford'
_diffrn_measurement_method       'CrysAlis RED, Oxford Diffraction'
_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  0.0298
_diffrn_reflns_av_sigmaI/netI    0.0664
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_k_min       -20
_diffrn_reflns_limit_l_max       13
_diffrn_reflns_limit_l_min       -13
_diffrn_reflns_number            8051
_diffrn_reflns_theta_full        26.00
_diffrn_reflns_theta_max         29.73
_diffrn_reflns_theta_min         2.46
_diffrn_standards_decay_%        0
_diffrn_standards_interval_count 0
_diffrn_standards_interval_time  0
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    2.133
_exptl_absorpt_correction_T_max  0.8150
_exptl_absorpt_correction_T_min  0.6749
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
CrysAlis RED, Oxford Diffraction Ltd., Version 1.171.31.8
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.707
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       plate
_exptl_crystal_F_000             656
_exptl_crystal_size_max          0.20
_exptl_crystal_size_mid          0.20
_exptl_crystal_size_min          0.10
_refine_diff_density_max         1.210
_refine_diff_density_min         -0.628
_refine_diff_density_rms         0.086
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.938
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     185
_refine_ls_number_reflns         3095
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      0.938
_refine_ls_R_factor_all          0.0563
_refine_ls_R_factor_gt           0.0340
_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)+(0.0465P)²+0.0000P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0786
_refine_ls_wR_factor_ref         0.0846
_reflns_number_gt                2060
_reflns_number_total             3095
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ICA-2013-403-53-62-14.cif
_cod_data_source_block           '[Zn2(tdc)2(dma)2]n'
_cod_original_sg_symbol_H-M      'P 21/n'
_cod_database_code               1517585
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x+1/2, y+1/2, -z+1/2'
'-x, -y, -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
_atom_site_disorder_assembly
_atom_site_disorder_group
Zn1 Zn 0.64209(4) 0.53115(2) 0.60385(3) 0.02025(11) Uani 1 1 d . . .
O1 O 0.7269(3) 0.42732(17) 0.5087(2) 0.0480(7) Uani 1 1 d . . .
O2 O 0.5233(3) 0.38000(15) 0.3550(2) 0.0391(6) Uani 1 1 d . . .
O3 O 1.0410(3) 0.06502(17) 0.2062(2) 0.0544(7) Uani 1 1 d . . .
O4 O 0.8305(3) 0.10978(16) 0.0555(2) 0.0431(6) Uani 1 1 d . . .
O5 O 0.8383(3) 0.55740(17) 0.7354(2) 0.0429(6) Uani 1 1 d . . .
S1 S 0.70728(9) 0.23894(5) 0.23933(7) 0.02833(18) Uani 1 1 d . . .
C1 C 0.7707(3) 0.3090(2) 0.3710(3) 0.0282(6) Uani 1 1 d . . .
C2 C 0.9308(5) 0.2970(3) 0.4217(3) 0.0508(10) Uani 1 1 d . . .
H2A H 0.9905 0.3328 0.4910 0.061 Uiso 1 1 calc R . .
C3 C 0.9958(5) 0.2253(3) 0.3589(3) 0.0549(11) Uani 1 1 d . . .
H3A H 1.1044 0.2066 0.3829 0.066 Uiso 1 1 calc R . .
C4 C 0.8870(4) 0.1852(2) 0.2597(3) 0.0314(7) Uani 1 1 d . . .
C5 C 0.6643(4) 0.37735(19) 0.4148(3) 0.0260(6) Uani 1 1 d . . .
C6 C 0.9209(4) 0.11409(19) 0.1669(3) 0.0300(7) Uani 1 1 d . . .
C7 C 0.8883(5) 0.6020(3) 0.8285(4) 0.0294(9) Uani 0.717(3) 1 d P A 1
C8 C 0.7790(6) 0.6731(3) 0.8700(5) 0.0424(11) Uani 0.717(3) 1 d P A 1
H8A H 0.6844 0.6803 0.7989 0.064 Uiso 0.717(3) 1 calc PR A 1
H8B H 0.8366 0.7304 0.8846 0.064 Uiso 0.717(3) 1 calc PR A 1
H8C H 0.7453 0.6543 0.9531 0.064 Uiso 0.717(3) 1 calc PR A 1
C9 C 1.0962(6) 0.6468(4) 1.0203(5) 0.0466(12) Uani 0.717(3) 1 d P A 1
H9A H 1.1640 0.6095 1.0879 0.070 Uiso 0.717(3) 1 calc PR A 1
H9B H 1.0014 0.6665 1.0548 0.070 Uiso 0.717(3) 1 calc PR A 1
H9C H 1.1570 0.6997 1.0005 0.070 Uiso 0.717(3) 1 calc PR A 1
C10 C 1.1470(6) 0.5299(4) 0.8591(5) 0.0484(12) Uani 0.717(3) 1 d P A 1
H10A H 1.0999 0.5025 0.7728 0.073 Uiso 0.717(3) 1 calc PR A 1
H10B H 1.1665 0.4831 0.9284 0.073 Uiso 0.717(3) 1 calc PR A 1
H10C H 1.2486 0.5590 0.8518 0.073 Uiso 0.717(3) 1 calc PR A 1
N1 N 1.044(2) 0.5923(11) 0.8930(14) 0.0321(15) Uani 0.717(3) 1 d P A 1
C7' C 0.9642(13) 0.5482(7) 0.7821(11) 0.0294(9) Uani 0.283(3) 1 d P A 2
C8' C 1.0349(15) 0.4828(8) 0.6993(12) 0.0424(11) Uani 0.283(3) 1 d P A 2
H8'A H 1.0081 0.5006 0.6047 0.064 Uiso 0.283(3) 1 calc PR A 2
H8'B H 0.9916 0.4227 0.7103 0.064 Uiso 0.283(3) 1 calc PR A 2
H8'C H 1.1517 0.4819 0.7282 0.064 Uiso 0.283(3) 1 calc PR A 2
C9' C 1.2242(16) 0.5517(10) 0.9427(13) 0.0466(12) Uani 0.283(3) 1 d P A 2
H9'A H 1.2662 0.5519 1.0395 0.070 Uiso 0.283(3) 1 calc PR A 2
H9'B H 1.2851 0.5946 0.8984 0.070 Uiso 0.283(3) 1 calc PR A 2
H9'C H 1.2349 0.4912 0.9068 0.070 Uiso 0.283(3) 1 calc PR A 2
C10' C 1.0020(17) 0.6471(9) 0.9693(14) 0.0484(12) Uani 0.283(3) 1 d P A 2
H10D H 0.8895 0.6627 0.9354 0.073 Uiso 0.283(3) 1 calc PR A 2
H10E H 1.0709 0.6968 0.9510 0.073 Uiso 0.283(3) 1 calc PR A 2
H10F H 1.0180 0.6367 1.0663 0.073 Uiso 0.283(3) 1 calc PR A 2
N1' N 1.035(6) 0.581(3) 0.915(4) 0.0321(15) Uani 0.283(3) 1 d P A 2
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
O5 Zn1 O1 98.22(10) . .
O5 Zn1 O2 105.22(10) . 3_666
O1 Zn1 O2 156.53(9) . 3_666
O5 Zn1 O4 102.48(10) . 2_655
O1 Zn1 O4 87.44(11) . 2_655
O2 Zn1 O4 88.65(10) 3_666 2_655
O5 Zn1 O3 100.15(9) . 4_566
O1 Zn1 O3 85.98(12) . 4_566
O2 Zn1 O3 88.72(12) 3_666 4_566
O4 Zn1 O3 157.11(10) 2_655 4_566
O5 Zn1 Zn1 173.07(8) . 3_666
O1 Zn1 Zn1 75.17(6) . 3_666
O2 Zn1 Zn1 81.37(6) 3_666 3_666
O4 Zn1 Zn1 79.53(7) 2_655 3_666
O3 Zn1 Zn1 77.59(7) 4_566 3_666
C5 O1 Zn1 132.9(2) . .
C5 O2 Zn1 124.31(18) . 3_666
C6 O3 Zn1 129.5(2) . 4_665
C6 O4 Zn1 127.3(2) . 2_645
C7' O5 C7 62.7(6) . .
C7' O5 Zn1 154.6(6) . .
C7 O5 Zn1 142.6(3) . .
C1 S1 C4 92.64(14) . .
C2 C1 C5 126.5(3) . .
C2 C1 S1 111.2(2) . .
C5 C1 S1 122.2(2) . .
C1 C2 C3 112.0(3) . .
C1 C2 H2A 124.0 . .
C3 C2 H2A 124.0 . .
C4 C3 C2 113.2(3) . .
C4 C3 H3A 123.4 . .
C2 C3 H3A 123.4 . .
C3 C4 C6 126.5(3) . .
C3 C4 S1 110.6(2) . .
C6 C4 S1 122.3(2) . .
O2 C5 O1 126.3(3) . .
O2 C5 C1 117.6(2) . .
O1 C5 C1 116.1(3) . .
O4 C6 O3 125.8(3) . .
O4 C6 C4 117.1(3) . .
O3 C6 C4 117.1(3) . .
O5 C7 N1 120.0(9) . .
O5 C7 C8 118.1(4) . .
N1 C7 C8 121.9(9) . .
C10 N1 C7 124.0(14) . .
C10 N1 C9 118.6(12) . .
C7 N1 C9 116.9(13) . .
O5 C7' N1' 124(2) . .
O5 C7' C8' 107.6(9) . .
N1' C7' C8' 127(2) . .
C7' C8' H8'A 109.5 . .
C7' C8' H8'B 109.5 . .
H8'A C8' H8'B 109.5 . .
C7' C8' H8'C 109.5 . .
H8'A C8' H8'C 109.5 . .
H8'B C8' H8'C 109.5 . .
N1' C9' H9'A 109.5 . .
N1' C9' H9'B 109.5 . .
H9'A C9' H9'B 109.5 . .
N1' C9' H9'C 109.5 . .
H9'A C9' H9'C 109.5 . .
H9'B C9' H9'C 109.5 . .
N1' C10' H10D 109.5 . .
N1' C10' H10E 109.5 . .
H10D C10' H10E 109.5 . .
N1' C10' H10F 109.5 . .
H10D C10' H10F 109.5 . .
H10E C10' H10F 109.5 . .
C10' N1' C7' 128(4) . .
C10' N1' C9' 117(4) . .
C7' N1' C9' 107(3) . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Zn1 O5 1.969(2) .
Zn1 O1 2.021(2) .
Zn1 O2 2.026(2) 3_666
Zn1 O4 2.041(2) 2_655
Zn1 O3 2.045(2) 4_566
Zn1 Zn1 3.0358(6) 3_666
O1 C5 1.246(3) .
O2 C5 1.237(4) .
O2 Zn1 2.026(2) 3_666
O3 C6 1.256(4) .
O3 Zn1 2.045(2) 4_665
O4 C6 1.244(4) .
O4 Zn1 2.041(2) 2_645
O5 C7' 1.094(11) .
O5 C7 1.167(4) .
S1 C1 1.699(3) .
S1 C4 1.700(3) .
C1 C2 1.371(4) .
C1 C5 1.481(4) .
C2 C3 1.404(5) .
C2 H2A 0.9500 .
C3 C4 1.369(4) .
C3 H3A 0.9500 .
C4 C6 1.477(4) .
C7 N1 1.368(18) .
C7 C8 1.515(6) .
C8 H8A 0.9800 .
C8 H8B 0.9800 .
C8 H8C 0.9800 .
C9 N1 1.519(19) .
C9 H9A 0.9800 .
C9 H9B 0.9800 .
C9 H9C 0.9800 .
C10 N1 1.36(2) .
C10 H10A 0.9800 .
C10 H10B 0.9800 .
C10 H10C 0.9800 .
C7' N1' 1.45(5) .
C7' C8' 1.481(15) .
C8' H8'A 0.9800 .
C8' H8'B 0.9800 .
C8' H8'C 0.9800 .
C9' N1' 1.63(5) .
C9' H9'A 0.9800 .
C9' H9'B 0.9800 .
C9' H9'C 0.9800 .
C10' N1' 1.19(6) .
C10' H10D 0.9800 .
C10' H10E 0.9800 .
C10' H10F 0.9800 .
