#------------------------------------------------------------------------------
#$Date: 2016-03-24 02:21:30 +0200 (Thu, 24 Mar 2016) $
#$Revision: 179574 $
#$URL: svn://www.crystallography.net/cod/cif/4/50/39/4503965.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_4503965
loop_
_publ_author_name
'Su, Yang'
'Zang, Shuangquan'
'Li, Yizhi'
'Zhu, Huizhen'
'Meng, Qingjin'
_publ_section_title
;
 Four d10Metal Coordination Polymers Containing Isomeric Thiodiphthalic
 Ligands:  Crystal Structures and Luminescent Properties
;
_journal_issue                   7
_journal_name_full               'Crystal Growth & Design'
_journal_page_first              1277
_journal_paper_doi               10.1021/cg060572g
_journal_volume                  7
_journal_year                    2007
_chemical_formula_moiety         '2(C26 H18 N2 O10 S Zn2), 5(H2 O)'
_chemical_formula_sum            'C52 H46 N4 O25 S2 Zn4'
_chemical_formula_weight         1452.53
_chemical_name_systematic
; 
 ? 
;
_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
_audit_creation_method           SHELXL-97
_cell_angle_alpha                90.00
_cell_angle_beta                 90.210(4)
_cell_angle_gamma                90.00
_cell_formula_units_Z            2
_cell_length_a                   10.332(2)
_cell_length_b                   9.3363(19)
_cell_length_c                   28.822(6)
_cell_measurement_reflns_used    641
_cell_measurement_temperature    298(2)
_cell_measurement_theta_max      19.222
_cell_measurement_theta_min      2.890
_cell_volume                     2780.2(10)
_computing_cell_refinement       'Bruker SMART'
_computing_data_collection       'Bruker SMART'
_computing_data_reduction        'Bruker SAINT'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_computing_structure_refinement  'Bruker SHELXTL'
_computing_structure_solution    'Bruker SHELXTL'
_diffrn_ambient_temperature      298(2)
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measurement_device_type  'CCD area detector'
_diffrn_measurement_method       'phi and omega 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  0.0559
_diffrn_reflns_av_sigmaI/netI    0.0614
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_k_max       11
_diffrn_reflns_limit_k_min       -10
_diffrn_reflns_limit_l_max       33
_diffrn_reflns_limit_l_min       -35
_diffrn_reflns_number            16749
_diffrn_reflns_theta_full        26.00
_diffrn_reflns_theta_max         26.00
_diffrn_reflns_theta_min         1.41
_exptl_absorpt_coefficient_mu    1.872
_exptl_absorpt_correction_T_max  0.64
_exptl_absorpt_correction_T_min  0.58
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'SADABS (Brucker, 2000)'
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.735
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             1476
_exptl_crystal_size_max          0.30
_exptl_crystal_size_mid          0.26
_exptl_crystal_size_min          0.24
_refine_diff_density_max         0.418
_refine_diff_density_min         -0.533
_refine_diff_density_rms         0.088
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.074
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     394
_refine_ls_number_reflns         5455
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.074
_refine_ls_R_factor_all          0.0874
_refine_ls_R_factor_gt           0.0615
_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)+(0.07P)²+1.77P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1331
_refine_ls_wR_factor_ref         0.1419
_reflns_number_gt                4261
_reflns_number_total             5455
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            cg060572gsi20060826_071312.cif
_cod_data_source_block           1
_cod_original_cell_volume        2780.3(10)
_cod_original_sg_symbol_H-M      'P 2(1)/n'
_cod_database_code               4503965
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
C1 C 0.1267(5) -0.0758(5) 0.82952(18) 0.0377(11) Uani 1 1 d .
C2 C 0.0252(5) -0.1493(6) 0.80822(16) 0.0396(12) Uani 1 1 d .
C3 C 0.0524(4) -0.2523(5) 0.77578(16) 0.0334(11) Uani 1 1 d .
C4 C 0.1803(5) -0.2819(6) 0.76368(16) 0.0363(11) Uani 1 1 d .
H4 H 0.1987 -0.3538 0.7424 0.044 Uiso 1 1 calc R
C5 C 0.2780(5) -0.2048(6) 0.78335(18) 0.0412(12) Uani 1 1 d .
H5 H 0.3635 -0.2212 0.7748 0.049 Uiso 1 1 calc R
C6 C 0.2492(5) -0.1025(6) 0.81597(17) 0.0395(12) Uani 1 1 d .
H6 H 0.3164 -0.0499 0.8292 0.047 Uiso 1 1 calc R
C7 C 0.2177(4) 0.1690(5) 0.87380(17) 0.0338(11) Uani 1 1 d .
C8 C 0.3150(5) 0.1619(5) 0.90791(17) 0.0374(11) Uani 1 1 d .
C9 C 0.4056(5) 0.2686(5) 0.90987(16) 0.0360(11) Uani 1 1 d .
C10 C 0.4051(5) 0.3797(6) 0.87741(18) 0.0408(12) Uani 1 1 d .
H10 H 0.4689 0.4499 0.8784 0.049 Uiso 1 1 calc R
C11 C 0.3076(5) 0.3848(6) 0.84329(18) 0.0438(13) Uani 1 1 d .
H11 H 0.3068 0.4573 0.8212 0.053 Uiso 1 1 calc R
C12 C 0.2151(5) 0.2828(6) 0.84323(18) 0.0426(13) Uani 1 1 d .
H12 H 0.1475 0.2893 0.8219 0.051 Uiso 1 1 calc R
C13 C -0.1099(5) -0.1120(5) 0.82301(17) 0.0369(11) Uani 1 1 d .
C14 C -0.0557(4) -0.3304(6) 0.75122(17) 0.0355(11) Uani 1 1 d .
C15 C 0.3138(5) 0.0377(6) 0.94089(19) 0.0409(12) Uani 1 1 d .
C16 C 0.5070(4) 0.2757(5) 0.94838(16) 0.0311(10) Uani 1 1 d .
C17 C -0.2063(4) 0.1728(5) 0.90877(18) 0.0370(11) Uani 1 1 d .
H17 H -0.2346 0.0920 0.9246 0.044 Uiso 1 1 calc R
C18 C -0.1212(5) 0.2634(6) 0.93001(19) 0.0402(12) Uani 1 1 d .
H18 H -0.0937 0.2444 0.9601 0.048 Uiso 1 1 calc R
C19 C -0.0756(5) 0.3830(6) 0.90725(19) 0.0452(13) Uani 1 1 d .
C20 C -0.1249(5) 0.4096(6) 0.86382(19) 0.0462(14) Uani 1 1 d .
H20 H -0.1015 0.4925 0.8480 0.055 Uiso 1 1 calc R
C21 C -0.2087(5) 0.3137(6) 0.84372(18) 0.0444(13) Uani 1 1 d .
H21 H -0.2375 0.3311 0.8136 0.053 Uiso 1 1 calc R
C22 C 0.0264(5) 0.4770(6) 0.92737(18) 0.0376(11) Uani 1 1 d .
C23 C 0.1142(5) 0.4267(6) 0.95968(18) 0.0424(12) Uani 1 1 d .
H23 H 0.1072 0.3340 0.9712 0.051 Uiso 1 1 calc R
C24 C 0.2125(5) 0.5158(6) 0.97472(16) 0.0377(11) Uani 1 1 d .
H24 H 0.2709 0.4805 0.9965 0.045 Uiso 1 1 calc R
C25 C 0.1421(5) 0.6954(6) 0.9286(2) 0.0456(13) Uani 1 1 d .
H25 H 0.1514 0.7883 0.9175 0.055 Uiso 1 1 calc R
C26 C 0.0410(5) 0.6150(5) 0.91205(18) 0.0387(11) Uani 1 1 d .
H26 H -0.0170 0.6536 0.8907 0.046 Uiso 1 1 calc R
N1 N -0.2506(4) 0.1970(5) 0.86533(15) 0.0393(10) Uani 1 1 d .
N2 N 0.2281(4) 0.6477(4) 0.95988(14) 0.0348(9) Uani 1 1 d .
O1 O -0.1754(3) -0.0420(4) 0.79578(13) 0.0427(9) Uani 1 1 d .
O2 O -0.1442(3) -0.1474(4) 0.86198(13) 0.0444(9) Uani 1 1 d .
O3 O -0.1527(4) -0.3567(4) 0.77191(12) 0.0457(10) Uani 1 1 d .
O4 O -0.0324(3) -0.3750(4) 0.71173(13) 0.0429(9) Uani 1 1 d .
O5 O 0.2525(3) 0.0363(4) 0.97676(12) 0.0410(8) Uani 1 1 d .
O6 O 0.3772(3) -0.0737(4) 0.92629(12) 0.0387(8) Uani 1 1 d .
O7 O 0.5265(3) 0.1650(4) 0.97156(11) 0.0382(8) Uani 1 1 d .
O8 O 0.5645(3) 0.3907(4) 0.95609(12) 0.0406(8) Uani 1 1 d .
O9 O -0.4261(3) -0.0926(4) 0.86452(13) 0.0462(9) Uani 1 1 d .
H9A H -0.5070 -0.0805 0.8681 0.055 Uiso 1 1 d R
H9B H -0.3989 -0.1670 0.8507 0.055 Uiso 1 1 d R
O10 O 0.5253(3) 0.6641(4) 0.93892(12) 0.0427(9) Uani 1 1 d .
H10A H 0.5338 0.5812 0.9507 0.051 Uiso 1 1 d R
H10B H 0.5966 0.7085 0.9423 0.051 Uiso 1 1 d R
O11 O 0.2412(3) 0.2282(4) 0.05037(13) 0.0441(9) Uani 1 1 d .
H11B H 0.2447 0.1696 0.0279 0.053 Uiso 1 1 d R
H11A H 0.1883 0.1974 0.0705 0.066 Uiso 1 1 d R
O12 O 0.3963(3) 0.3696(4) 0.19039(13) 0.0472(9) Uani 1 1 d .
H12A H 0.3552 0.4432 0.1995 0.071 Uiso 1 1 d R
H12B H 0.3868 0.3022 0.2099 0.071 Uiso 1 1 d R
O13 O 0.0000 1.0000 0.0000 0.0490(14) Uani 1 2 d S
H13A H 0.0790 1.0114 -0.0073 0.059 Uiso 0.50 1 d PR
H13B H -0.0047 0.9707 0.0279 0.073 Uiso 0.50 1 d PR
S1 S 0.08791(12) 0.04613(14) 0.87416(5) 0.0395(3) Uani 1 1 d .
Zn1 Zn -0.33226(6) 0.03911(6) 0.82428(2) 0.03893(18) Uani 1 1 d .
Zn2 Zn 0.38603(5) 0.77051(6) 0.97231(2) 0.03442(17) 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'
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
_geom_angle_publ_flag
C6 C1 C2 119.2(5) . . ?
C6 C1 S1 123.1(4) . . ?
C2 C1 S1 117.8(4) . . ?
C3 C2 C1 119.3(5) . . ?
C3 C2 C13 123.3(5) . . ?
C1 C2 C13 117.4(5) . . ?
C2 C3 C4 120.4(4) . . ?
C2 C3 C14 120.4(4) . . ?
C4 C3 C14 119.1(4) . . ?
C5 C4 C3 119.5(5) . . ?
C5 C4 H4 120.3 . . ?
C3 C4 H4 120.3 . . ?
C4 C5 C6 119.4(5) . . ?
C4 C5 H5 120.3 . . ?
C6 C5 H5 120.3 . . ?
C1 C6 C5 122.2(5) . . ?
C1 C6 H6 118.9 . . ?
C5 C6 H6 118.9 . . ?
C12 C7 C8 119.7(5) . . ?
C12 C7 S1 119.4(4) . . ?
C8 C7 S1 120.5(4) . . ?
C9 C8 C7 118.8(5) . . ?
C9 C8 C15 123.0(4) . . ?
C7 C8 C15 118.2(4) . . ?
C8 C9 C10 120.8(4) . . ?
C8 C9 C16 122.0(4) . . ?
C10 C9 C16 117.1(5) . . ?
C9 C10 C11 119.7(5) . . ?
C9 C10 H10 120.2 . . ?
C11 C10 H10 120.2 . . ?
C12 C11 C10 118.8(5) . . ?
C12 C11 H11 120.6 . . ?
C10 C11 H11 120.6 . . ?
C11 C12 C7 122.0(4) . . ?
C11 C12 H12 119.0 . . ?
C7 C12 H12 119.0 . . ?
O1 C13 O2 124.9(5) . . ?
O1 C13 C2 117.0(5) . . ?
O2 C13 C2 118.0(4) . . ?
O3 C14 O4 123.9(5) . . ?
O3 C14 C3 119.1(4) . . ?
O4 C14 C3 116.7(4) . . ?
O5 C15 O6 122.2(5) . . ?
O5 C15 C8 123.6(5) . . ?
O6 C15 C8 114.1(5) . . ?
O8 C16 O7 122.9(4) . . ?
O8 C16 C9 119.5(4) . . ?
O7 C16 C9 117.6(4) . . ?
O8 C16 Zn2 77.5(2) . 3_667 ?
O7 C16 Zn2 46.9(2) . 3_667 ?
C9 C16 Zn2 158.7(4) . 3_667 ?
N1 C17 C18 121.9(5) . . ?
N1 C17 H17 119.1 . . ?
C18 C17 H17 119.1 . . ?
C17 C18 C19 120.6(5) . . ?
C17 C18 H18 119.7 . . ?
C19 C18 H18 119.7 . . ?
C20 C19 C18 117.0(5) . . ?
C20 C19 C22 120.6(5) . . ?
C18 C19 C22 122.4(5) . . ?
C19 C20 C21 119.9(5) . . ?
C19 C20 H20 120.1 . . ?
C21 C20 H20 120.1 . . ?
N1 C21 C20 122.9(5) . . ?
N1 C21 H21 118.5 . . ?
C20 C21 H21 118.5 . . ?
C26 C22 C23 117.7(4) . . ?
C26 C22 C19 120.5(5) . . ?
C23 C22 C19 121.7(5) . . ?
C22 C23 C24 119.2(5) . . ?
C22 C23 H23 120.4 . . ?
C24 C23 H23 120.4 . . ?
N2 C24 C23 123.6(4) . . ?
N2 C24 H24 118.2 . . ?
C23 C24 H24 118.2 . . ?
N2 C25 C26 123.7(5) . . ?
N2 C25 H25 118.1 . . ?
C26 C25 H25 118.1 . . ?
C22 C26 C25 119.1(5) . . ?
C22 C26 H26 120.4 . . ?
C25 C26 H26 120.4 . . ?
C21 N1 C17 117.5(4) . . ?
C21 N1 Zn1 116.7(3) . . ?
C17 N1 Zn1 123.2(4) . . ?
C24 N2 C25 116.7(4) . . ?
C24 N2 Zn2 124.9(3) . . ?
C25 N2 Zn2 117.6(4) . . ?
C13 O1 Zn1 113.1(4) . . ?
C14 O4 Zn1 119.7(3) . 2_446 ?
C15 O6 Zn2 113.2(3) . 1_545 ?
C16 O7 Zn2 105.2(3) . 3_667 ?
Zn1 O9 H9A 118.7 . . ?
Zn1 O9 H9B 94.0 . . ?
H9A O9 H9B 119.6 . . ?
Zn2 O10 H10A 109.5 . . ?
Zn2 O10 H10B 109.2 . . ?
H10A O10 H10B 108.1 . . ?
H11B O11 H11A 109.5 . . ?
H12A O12 H12B 109.5 . . ?
H13A O13 H13B 109.5 . . ?
C7 S1 C1 103.9(2) . . ?
O4 Zn1 O9 102.85(16) 2_456 . yes
O4 Zn1 O1 122.35(16) 2_456 . yes
O9 Zn1 O1 114.63(16) . . yes
O4 Zn1 N1 107.89(17) 2_456 . yes
O9 Zn1 N1 108.18(18) . . yes
O1 Zn1 N1 100.26(17) . . yes
O7 Zn2 O6 110.58(15) 3_667 1_565 yes
O7 Zn2 O10 102.76(15) 3_667 . yes
O6 Zn2 O10 94.27(15) 1_565 . yes
O7 Zn2 N2 133.94(17) 3_667 . yes
O6 Zn2 N2 105.28(15) 1_565 . yes
O10 Zn2 N2 102.39(16) . . yes
O7 Zn2 C16 27.89(14) 3_667 3_667 ?
O6 Zn2 C16 137.81(15) 1_565 3_667 ?
O10 Zn2 C16 92.10(15) . 3_667 ?
N2 Zn2 C16 113.92(17) . 3_667 ?
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
C1 C6 1.349(7) . ?
C1 C2 1.394(7) . ?
C1 S1 1.766(5) . ?
C2 C3 1.371(7) . ?
C2 C13 1.502(7) . ?
C3 C4 1.395(7) . ?
C3 C14 1.508(6) . ?
C4 C5 1.362(7) . ?
C4 H4 0.9300 . ?
C5 C6 1.373(7) . ?
C5 H5 0.9300 . ?
C6 H6 0.9300 . ?
C7 C12 1.380(7) . ?
C7 C8 1.405(6) . ?
C7 S1 1.765(5) . ?
C8 C9 1.368(7) . ?
C8 C15 1.500(7) . ?
C9 C10 1.397(7) . ?
C9 C16 1.525(6) . ?
C10 C11 1.406(7) . ?
C10 H10 0.9300 . ?
C11 C12 1.349(8) . ?
C11 H11 0.9300 . ?
C12 H12 0.9300 . ?
C13 O1 1.223(6) . ?
C13 O2 1.224(6) . ?
C14 O3 1.194(6) . ?
C14 O4 1.236(6) . ?
C15 O5 1.214(6) . ?
C15 O6 1.299(6) . ?
C16 O8 1.246(6) . ?
C16 O7 1.247(6) . ?
C17 N1 1.351(6) . ?
C17 C18 1.363(7) . ?
C17 H17 0.9300 . ?
C18 C19 1.379(8) . ?
C18 H18 0.9300 . ?
C19 C20 1.372(7) . ?
C19 C22 1.488(7) . ?
C20 C21 1.373(7) . ?
C20 H20 0.9300 . ?
C21 N1 1.327(7) . ?
C21 H21 0.9300 . ?
C22 C26 1.370(7) . ?
C22 C23 1.380(7) . ?
C23 C24 1.382(7) . ?
C23 H23 0.9300 . ?
C24 N2 1.313(6) . ?
C24 H24 0.9300 . ?
C25 N2 1.339(6) . ?
C25 C26 1.371(7) . ?
C25 H25 0.9300 . ?
C26 H26 0.9300 . ?
N1 Zn1 2.069(4) . ?
N2 Zn2 2.025(4) . ?
O1 Zn1 1.971(3) . ?
O4 Zn1 1.914(3) 2_446 yes
O6 Zn2 1.971(4) 1_545 yes
O7 Zn2 1.946(3) 3_667 yes
O9 Zn1 1.951(3) . yes
O9 H9A 0.8501 . ?
O9 H9B 0.8500 . ?
O10 Zn2 1.999(4) . yes
O10 H10A 0.8500 . ?
O10 H10B 0.8500 . ?
O11 H11B 0.8498 . ?
O11 H11A 0.8500 . ?
O12 H12A 0.8500 . ?
O12 H12B 0.8499 . ?
O13 H13A 0.8500 . ?
O13 H13B 0.8499 . ?
Zn1 O4 1.914(3) 2_456 yes
Zn2 O7 1.946(3) 3_667 yes
Zn2 O6 1.971(4) 1_565 yes
