#------------------------------------------------------------------------------
#$Date: 2016-03-24 02:21:30 +0200 (Thu, 24 Mar 2016) $
#$Revision: 179574 $
#$URL: svn://www.crystallography.net/cod/cif/4/50/39/4503967.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_4503967
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         'C26 H16 N2 O8 S Zn'
_chemical_formula_sum            'C26 H16 N2 O8 S Zn'
_chemical_formula_weight         581.84
_chemical_name_systematic
; 
 ? 
;
_space_group_IT_number           2
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                103.7760(10)
_cell_angle_beta                 99.4150(10)
_cell_angle_gamma                108.1690(10)
_cell_formula_units_Z            2
_cell_length_a                   9.6585(7)
_cell_length_b                   10.8284(7)
_cell_length_c                   12.2062(8)
_cell_measurement_reflns_used    3863
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      28.212
_cell_measurement_theta_min      2.283
_cell_volume                     1138.26(13)
_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      293(2)
_diffrn_measured_fraction_theta_full 0.980
_diffrn_measured_fraction_theta_max 0.980
_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  0.0483
_diffrn_reflns_av_sigmaI/netI    0.0461
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       -6
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_l_max       14
_diffrn_reflns_limit_l_min       -15
_diffrn_reflns_number            6240
_diffrn_reflns_theta_full        26.00
_diffrn_reflns_theta_max         26.00
_diffrn_reflns_theta_min         1.78
_exptl_absorpt_coefficient_mu    1.230
_exptl_absorpt_correction_T_max  0.74
_exptl_absorpt_correction_T_min  0.69
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'SADABS (Brucker, 2000)'
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.698
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             592
_exptl_crystal_size_max          0.3
_exptl_crystal_size_mid          0.2
_exptl_crystal_size_min          0.3
_refine_diff_density_max         0.573
_refine_diff_density_min         -0.560
_refine_diff_density_rms         0.066
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.003
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     343
_refine_ls_number_reflns         4384
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.003
_refine_ls_R_factor_all          0.0389
_refine_ls_R_factor_gt           0.0326
_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)+(0.0548P)²] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0878
_refine_ls_wR_factor_ref         0.0907
_reflns_number_gt                3769
_reflns_number_total             4384
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            cg060572gsi20060826_071338.cif
_cod_data_source_block           250826a_0m
_cod_database_code               4503967
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, -y, -z'
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 0.06729(3) 0.44836(2) 0.40758(2) 0.02544(10) Uani 1 1 d .
C1 C 0.0114(2) 0.9198(2) 0.2247(2) 0.0310(5) Uani 1 1 d .
C2 C 0.0070(2) 0.8045(2) 0.25906(19) 0.0247(5) Uani 1 1 d .
C3 C -0.0664(2) 0.7772(2) 0.3451(2) 0.0259(5) Uani 1 1 d .
C4 C -0.1418(3) 0.8608(2) 0.3895(2) 0.0344(5) Uani 1 1 d .
H3 H -0.1930 0.8418 0.4453 0.041 Uiso 1 1 calc R
C5 C -0.1413(3) 0.9712(3) 0.3516(2) 0.0418(6) Uani 1 1 d .
H4 H -0.1946 1.0242 0.3803 0.050 Uiso 1 1 calc R
C6 C -0.0629(3) 1.0030(3) 0.2722(2) 0.0381(6) Uani 1 1 d .
H5 H -0.0590 1.0800 0.2498 0.046 Uiso 1 1 calc R
C7 C 0.3001(3) 1.0401(2) 0.1968(2) 0.0303(5) Uani 1 1 d .
C8 C 0.3481(2) 1.0829(2) 0.3179(2) 0.0296(5) Uani 1 1 d .
H12 H 0.2784 1.0635 0.3616 0.036 Uiso 1 1 calc R
C9 C 0.4992(2) 1.1545(2) 0.37348(19) 0.0275(5) Uani 1 1 d .
C10 C 0.6039(2) 1.1888(2) 0.3085(2) 0.0275(5) Uani 1 1 d .
C11 C 0.5565(3) 1.1383(2) 0.1881(2) 0.0320(5) Uani 1 1 d .
H9 H 0.6266 1.1550 0.1443 0.038 Uiso 1 1 calc R
C12 C 0.4055(3) 1.0629(2) 0.1319(2) 0.0351(5) Uani 1 1 d .
H8 H 0.3750 1.0278 0.0509 0.042 Uiso 1 1 calc R
C13 C 0.0817(2) 0.7150(2) 0.19767(19) 0.0274(5) Uani 1 1 d .
C14 C -0.0586(2) 0.6652(2) 0.3963(2) 0.0273(5) Uani 1 1 d .
C15 C 0.5467(2) 1.1858(2) 0.5030(2) 0.0307(5) Uani 1 1 d .
C16 C 0.7598(2) 1.2952(2) 0.3671(2) 0.0285(5) Uani 1 1 d .
C17 C 0.3430(3) 0.4373(3) 0.3361(2) 0.0382(6) Uani 1 1 d .
H17 H 0.3851 0.4651 0.4162 0.046 Uiso 1 1 calc R
C18 C 0.4339(3) 0.4211(3) 0.2618(2) 0.0370(6) Uani 1 1 d .
H18 H 0.5356 0.4396 0.2922 0.044 Uiso 1 1 calc R
C19 C 0.3744(2) 0.3777(2) 0.1426(2) 0.0269(5) Uani 1 1 d .
C20 C 0.2221(3) 0.3535(3) 0.1035(2) 0.0361(6) Uani 1 1 d .
H20 H 0.1765 0.3235 0.0238 0.043 Uiso 1 1 calc R
C21 C 0.1391(3) 0.3739(3) 0.1824(2) 0.0384(6) Uani 1 1 d .
H21 H 0.0378 0.3586 0.1543 0.046 Uiso 1 1 calc R
C22 C 0.4661(2) 0.3566(2) 0.0589(2) 0.0283(5) Uani 1 1 d .
C23 C 0.6241(3) 0.4128(3) 0.0933(2) 0.0347(6) Uani 1 1 d .
H23 H 0.6742 0.4660 0.1701 0.042 Uiso 1 1 calc R
H2A H 0.2528 0.6916 0.2073 0.042 Uiso 1 1 d R
C24 C 0.7045(3) 0.3889(3) 0.0126(2) 0.0369(6) Uani 1 1 d .
H24 H 0.8093 0.4252 0.0361 0.044 Uiso 1 1 calc R
C25 C 0.4866(3) 0.2618(3) -0.1335(2) 0.0445(7) Uani 1 1 d .
H25 H 0.4399 0.2109 -0.2113 0.053 Uiso 1 1 calc R
C26 C 0.3995(3) 0.2804(3) -0.0573(2) 0.0404(6) Uani 1 1 d .
H26 H 0.2950 0.2414 -0.0839 0.049 Uiso 1 1 calc R
N1 N 0.1970(2) 0.41458(19) 0.29757(17) 0.0285(4) Uani 1 1 d .
N2 N 0.6357(2) 0.3149(2) -0.09834(18) 0.0358(5) Uani 1 1 d .
O1 O 0.01182(19) 0.62742(18) 0.10468(15) 0.0421(4) Uani 1 1 d .
O2 O 0.22219(17) 0.74772(17) 0.24552(13) 0.0327(4) Uani 1 1 d .
O3 O -0.00782(19) 0.58030(16) 0.34420(15) 0.0350(4) Uani 1 1 d .
O4 O -0.0991(2) 0.66651(18) 0.48879(15) 0.0392(4) Uani 1 1 d .
O5 O 0.4846(2) 1.2351(2) 0.56959(16) 0.0507(5) Uani 1 1 d .
O6 O 0.65866(18) 1.14579(17) 0.53367(14) 0.0360(4) Uani 1 1 d .
H6B H 0.6814 1.1609 0.6042 0.043 Uiso 1 1 d R
O7 O 0.77249(18) 1.38256(16) 0.46000(15) 0.0387(4) Uani 1 1 d .
O8 O 0.86370(18) 1.29358(17) 0.31771(16) 0.0383(4) Uani 1 1 d .
S1 S 0.10764(7) 0.96016(7) 0.11760(6) 0.04166(18) 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
O4 Zn1 N1 101.49(7) 2_566 . yes
O4 Zn1 O3 159.50(7) 2_566 . yes
N1 Zn1 O3 98.97(7) . . yes
O4 Zn1 O8 88.17(7) 2_566 1_445 yes
N1 Zn1 O8 100.84(7) . 1_445 yes
O3 Zn1 O8 89.14(7) . 1_445 yes
O4 Zn1 O7 87.39(7) 2_566 2_676 yes
N1 Zn1 O7 99.59(7) . 2_676 yes
O3 Zn1 O7 88.08(7) . 2_676 yes
O8 Zn1 O7 159.56(7) 1_445 2_676 yes
O4 Zn1 Zn1 80.95(5) 2_566 2_566 yes
N1 Zn1 Zn1 167.98(6) . 2_566 yes
O3 Zn1 Zn1 78.78(5) . 2_566 yes
O8 Zn1 Zn1 90.96(5) 1_445 2_566 yes
O7 Zn1 Zn1 68.64(5) 2_676 2_566 yes
C6 C1 C2 120.2(2) . . ?
C6 C1 S1 119.19(19) . . ?
C2 C1 S1 120.61(19) . . ?
C3 C2 C1 119.3(2) . . ?
C3 C2 C13 124.0(2) . . ?
C1 C2 C13 116.7(2) . . ?
C4 C3 C2 119.2(2) . . ?
C4 C3 C14 119.1(2) . . ?
C2 C3 C14 121.67(19) . . ?
C5 C4 C3 120.9(2) . . ?
C5 C4 H3 119.6 . . ?
C3 C4 H3 119.6 . . ?
C6 C5 C4 120.3(2) . . ?
C6 C5 H4 119.8 . . ?
C4 C5 H4 119.8 . . ?
C5 C6 C1 120.0(2) . . ?
C5 C6 H5 120.0 . . ?
C1 C6 H5 120.0 . . ?
C12 C7 C8 119.6(2) . . ?
C12 C7 S1 116.74(18) . . ?
C8 C7 S1 123.60(18) . . ?
C9 C8 C7 120.1(2) . . ?
C9 C8 H12 119.9 . . ?
C7 C8 H12 119.9 . . ?
C8 C9 C10 120.3(2) . . ?
C8 C9 C15 117.8(2) . . ?
C10 C9 C15 121.8(2) . . ?
C11 C10 C9 118.9(2) . . ?
C11 C10 C16 119.8(2) . . ?
C9 C10 C16 120.7(2) . . ?
C10 C11 C12 120.7(2) . . ?
C10 C11 H9 119.7 . . ?
C12 C11 H9 119.7 . . ?
C7 C12 C11 119.9(2) . . ?
C7 C12 H8 120.1 . . ?
C11 C12 H8 120.1 . . ?
O1 C13 O2 124.9(2) . . ?
O1 C13 C2 119.7(2) . . ?
O2 C13 C2 115.10(19) . . ?
O4 C14 O3 125.6(2) . . ?
O4 C14 C3 117.1(2) . . ?
O3 C14 C3 117.3(2) . . ?
O5 C15 O6 124.7(2) . . ?
O5 C15 C9 123.9(2) . . ?
O6 C15 C9 111.3(2) . . ?
O7 C16 O8 125.2(2) . . ?
O7 C16 C10 116.1(2) . . ?
O8 C16 C10 118.6(2) . . ?
N1 C17 C18 122.6(2) . . ?
N1 C17 H17 118.7 . . ?
C18 C17 H17 118.7 . . ?
C19 C18 C17 120.2(2) . . ?
C19 C18 H18 119.9 . . ?
C17 C18 H18 119.9 . . ?
C18 C19 C20 116.7(2) . . ?
C18 C19 C22 122.5(2) . . ?
C20 C19 C22 120.8(2) . . ?
C21 C20 C19 119.9(2) . . ?
C21 C20 H20 120.0 . . ?
C19 C20 H20 120.0 . . ?
N1 C21 C20 123.0(2) . . ?
N1 C21 H21 118.5 . . ?
C20 C21 H21 118.5 . . ?
C26 C22 C23 116.9(2) . . ?
C26 C22 C19 121.5(2) . . ?
C23 C22 C19 121.7(2) . . ?
C24 C23 C22 119.5(2) . . ?
C24 C23 H23 120.2 . . ?
C22 C23 H23 120.2 . . ?
N2 C24 C23 121.5(2) . . ?
N2 C24 H24 119.2 . . ?
C23 C24 H24 119.2 . . ?
N2 C25 C26 121.3(2) . . ?
N2 C25 H25 119.3 . . ?
C26 C25 H25 119.3 . . ?
C25 C26 C22 120.5(2) . . ?
C25 C26 H26 119.7 . . ?
C22 C26 H26 119.7 . . ?
C21 N1 C17 117.5(2) . . ?
C21 N1 Zn1 120.20(15) . . ?
C17 N1 Zn1 122.21(16) . . ?
C25 N2 C24 120.2(2) . . ?
C13 O2 H2A 108.3 . . ?
C14 O3 Zn1 127.57(15) . . ?
C14 O4 Zn1 126.02(16) . 2_566 ?
C15 O6 H6B 110.3 . . ?
C16 O7 Zn1 141.61(16) . 2_676 ?
C16 O8 Zn1 113.43(15) . 1_665 ?
C7 S1 C1 103.82(11) . . ?
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
Zn1 O4 2.0252(17) 2_566 yes
Zn1 N1 2.0268(19) . yes
Zn1 O3 2.0384(16) . yes
Zn1 O8 2.0597(16) 1_445 yes
Zn1 O7 2.0893(16) 2_676 yes
Zn1 Zn1 2.9487(5) 2_566 yes
C1 C6 1.398(4) . ?
C1 C2 1.400(3) . ?
C1 S1 1.784(2) . ?
C2 C3 1.398(3) . ?
C2 C13 1.512(3) . ?
C3 C4 1.396(3) . ?
C3 C14 1.507(3) . ?
C4 C5 1.380(4) . ?
C4 H3 0.9300 . ?
C5 C6 1.367(4) . ?
C5 H4 0.9300 . ?
C6 H5 0.9300 . ?
C7 C12 1.387(3) . ?
C7 C8 1.389(3) . ?
C7 S1 1.775(2) . ?
C8 C9 1.382(3) . ?
C8 H12 0.9300 . ?
C9 C10 1.399(3) . ?
C9 C15 1.495(3) . ?
C10 C11 1.382(3) . ?
C10 C16 1.510(3) . ?
C11 C12 1.389(3) . ?
C11 H9 0.9300 . ?
C12 H8 0.9300 . ?
C13 O1 1.217(3) . ?
C13 O2 1.285(3) . ?
C14 O4 1.252(3) . ?
C14 O3 1.263(3) . ?
C15 O5 1.207(3) . ?
C15 O6 1.318(3) . ?
C16 O7 1.252(3) . ?
C16 O8 1.255(3) . ?
C17 N1 1.335(3) . ?
C17 C18 1.381(3) . ?
C17 H17 0.9300 . ?
C18 C19 1.378(3) . ?
C18 H18 0.9300 . ?
C19 C20 1.390(3) . ?
C19 C22 1.480(3) . ?
C20 C21 1.372(3) . ?
C20 H20 0.9300 . ?
C21 N1 1.333(3) . ?
C21 H21 0.9300 . ?
C22 C26 1.386(3) . ?
C22 C23 1.402(3) . ?
C23 C24 1.377(3) . ?
C23 H23 0.9300 . ?
C24 N2 1.332(3) . ?
C24 H24 0.9300 . ?
C25 N2 1.324(3) . ?
C25 C26 1.372(4) . ?
C25 H25 0.9300 . ?
C26 H26 0.9300 . ?
O2 H2A 0.8342 . ?
O4 Zn1 2.0252(17) 2_566 ?
O6 H6B 0.8156 . ?
O7 Zn1 2.0893(16) 2_676 ?
O8 Zn1 2.0597(16) 1_665 ?
loop_
_geom_hbond_atom_site_label_D
_geom_hbond_atom_site_label_H
_geom_hbond_atom_site_label_A
_geom_hbond_distance_DH
_geom_hbond_distance_HA
_geom_hbond_distance_DA
_geom_hbond_angle_DHA
_geom_hbond_site_symmetry_A
O2 H2A N2 0.83 1.85 2.525(2) 137.7 2_665
O6 H6B O2 0.82 1.79 2.568(2) 158.4 2_676
