#------------------------------------------------------------------------------
#$Date: 2016-03-25 10:21:20 +0200 (Fri, 25 Mar 2016) $
#$Revision: 179748 $
#$URL: svn://www.crystallography.net/cod/cif/7/00/44/7004437.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_7004437
loop_
_publ_author_name
'Ren, Peng'
'Liu, Ming-Li'
'Zhang, Jun'
'Shi, Wei'
'Cheng, Peng'
'Liao, Dai-Zheng'
'Yan, Shi-Ping'
_publ_section_title
;
 1D, 2D and 3D luminescent zinc(ii) coordination polymers assembled
 from varying flexible thioether ligands
;
_journal_issue                   35
_journal_name_full               'Dalton Transactions'
_journal_page_first              4711
_journal_page_last               4713
_journal_paper_doi               10.1039/b806964f
_journal_year                    2008
_chemical_formula_sum            'C26 H20 N2 O4 S2 Zn'
_chemical_formula_weight         553.93
_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                 98.04(3)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   9.3416(19)
_cell_length_b                   20.947(4)
_cell_length_c                   12.521(3)
_cell_measurement_reflns_used    4600
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      27.8644
_cell_measurement_theta_min      1.9086
_cell_volume                     2426.0(9)
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measurement_device_type  'Bruker P4'
_diffrn_measurement_method       'ω 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  0.0656
_diffrn_reflns_av_sigmaI/netI    0.0585
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_k_min       -24
_diffrn_reflns_limit_l_max       14
_diffrn_reflns_limit_l_min       -14
_diffrn_reflns_number            14744
_diffrn_reflns_theta_full        25.01
_diffrn_reflns_theta_max         25.01
_diffrn_reflns_theta_min         1.91
_diffrn_standards_decay_%        0
_diffrn_standards_interval_time  .
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    1.221
_exptl_absorpt_correction_T_max  0.7923
_exptl_absorpt_correction_T_min  0.7923
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'Jacobson, R. (1998) Private'
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.517
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prism
_exptl_crystal_F_000             1136
_exptl_crystal_size_max          0.20
_exptl_crystal_size_mid          0.20
_exptl_crystal_size_min          0.20
_refine_diff_density_max         0.450
_refine_diff_density_min         -0.404
_refine_diff_density_rms         0.068
_refine_ls_extinction_coef       0.0014(5)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc²λ³/sin(2θ)]^-1/4^
_refine_ls_extinction_method     SHELXL
_refine_ls_goodness_of_fit_ref   1.143
_refine_ls_hydrogen_treatment    geom
_refine_ls_matrix_type           full
_refine_ls_number_parameters     317
_refine_ls_number_reflns         4266
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.143
_refine_ls_R_factor_all          0.0769
_refine_ls_R_factor_gt           0.0618
_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)+(0.0426P)²+2.4052P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1226
_refine_ls_wR_factor_ref         0.1304
_reflns_number_gt                3572
_reflns_number_total             4266
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            b806964f.txt
_cod_data_source_block           2
_cod_original_cell_volume        2426.1(8)
_cod_original_sg_symbol_H-M      P2(1)/n
_cod_database_code               7004437
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 0.73375(5) 0.13638(2) 0.94069(4) 0.0367(2) Uani 1 1 d . . .
C1 C 0.5096(5) 0.2285(2) 0.9291(4) 0.0428(11) Uani 1 1 d . . .
C2 C 0.3586(5) 0.2484(2) 0.8873(3) 0.0387(10) Uani 1 1 d . . .
C3 C 0.3045(6) 0.3069(2) 0.9168(5) 0.0636(16) Uani 1 1 d . . .
H3 H 0.3645 0.3352 0.9592 0.076 Uiso 1 1 calc R . .
C4 C 0.1620(6) 0.3227(3) 0.8832(5) 0.0698(18) Uani 1 1 d . . .
H4 H 0.1272 0.3618 0.9039 0.084 Uiso 1 1 calc R . .
C5 C 0.0703(5) 0.2825(2) 0.8202(4) 0.0446(12) Uani 1 1 d . . .
C6 C 0.1234(5) 0.2246(2) 0.7918(4) 0.0556(14) Uani 1 1 d . . .
H6 H 0.0632 0.1962 0.7497 0.067 Uiso 1 1 calc R . .
C7 C 0.2653(5) 0.2086(2) 0.8256(4) 0.0548(14) Uani 1 1 d . . .
H7 H 0.2990 0.1691 0.8058 0.066 Uiso 1 1 calc R . .
C8 C -0.1860(5) 0.2515(2) 0.6878(4) 0.0524(13) Uani 1 1 d . . .
H8A H -0.1191 0.2449 0.6362 0.063 Uiso 1 1 calc R . .
H8B H -0.2027 0.2107 0.7206 0.063 Uiso 1 1 calc R . .
C9 C 0.7806(6) 0.0283(3) 1.0983(5) 0.0620(15) Uani 1 1 d . . .
H9 H 0.8695 0.0259 1.0731 0.074 Uiso 1 1 calc R . .
C10 C 0.7541(6) -0.0128(3) 1.1789(4) 0.0625(15) Uani 1 1 d . . .
H10 H 0.8250 -0.0417 1.2073 0.075 Uiso 1 1 calc R . .
C11 C 0.6239(5) -0.0115(2) 1.2176(4) 0.0442(11) Uani 1 1 d . . .
C12 C 0.5269(6) 0.0329(3) 1.1727(5) 0.0729(18) Uani 1 1 d . . .
H12 H 0.4372 0.0361 1.1964 0.087 Uiso 1 1 calc R . .
C13 C 0.5603(6) 0.0730(3) 1.0930(5) 0.0689(17) Uani 1 1 d . . .
H13 H 0.4915 0.1028 1.0645 0.083 Uiso 1 1 calc R . .
C14 C 0.5842(6) -0.0580(2) 1.3002(4) 0.0530(13) Uani 1 1 d . . .
H14A H 0.5203 -0.0897 1.2628 0.064 Uiso 1 1 calc R . .
H14B H 0.5292 -0.0350 1.3480 0.064 Uiso 1 1 calc R . .
C15 C 1.0401(5) 0.1443(2) 1.0206(4) 0.0519(13) Uani 1 1 d . . .
H15 H 1.0395 0.1061 0.9829 0.062 Uiso 1 1 calc R . .
C16 C 1.1678(5) 0.1656(2) 1.0759(4) 0.0532(13) Uani 1 1 d . . .
H16 H 1.2513 0.1414 1.0761 0.064 Uiso 1 1 calc R . .
C17 C 1.1741(5) 0.2226(2) 1.1314(4) 0.0409(11) Uani 1 1 d . . .
C18 C 1.0456(5) 0.2546(2) 1.1300(4) 0.0546(14) Uani 1 1 d . . .
H18 H 1.0436 0.2926 1.1681 0.066 Uiso 1 1 calc R . .
C19 C 0.9194(5) 0.2313(2) 1.0730(4) 0.0498(13) Uani 1 1 d . . .
H19 H 0.8344 0.2545 1.0724 0.060 Uiso 1 1 calc R . .
C20 C 0.8324(5) 0.0500(2) 0.7977(4) 0.0414(11) Uani 1 1 d . . .
C21 C 0.8205(5) 0.0177(2) 0.6904(3) 0.0377(10) Uani 1 1 d . . .
C22 C 0.7569(6) 0.0466(2) 0.5970(4) 0.0532(14) Uani 1 1 d . . .
H22 H 0.7305 0.0893 0.5985 0.064 Uiso 1 1 calc R . .
C23 C 0.7313(7) 0.0134(2) 0.5009(4) 0.0623(16) Uani 1 1 d . . .
H23 H 0.6891 0.0340 0.4386 0.075 Uiso 1 1 calc R . .
C24 C 0.7679(5) -0.0501(2) 0.4968(4) 0.0439(11) Uani 1 1 d . . .
C25 C 0.8390(6) -0.0789(2) 0.5892(4) 0.0492(12) Uani 1 1 d . . .
H25 H 0.8696 -0.1211 0.5867 0.059 Uiso 1 1 calc R . .
C26 C 0.8642(5) -0.0455(2) 0.6843(4) 0.0499(13) Uani 1 1 d . . .
H26 H 0.9113 -0.0655 0.7457 0.060 Uiso 1 1 calc R . .
N1 N 0.6855(4) 0.07151(18) 1.0544(3) 0.0434(9) Uani 1 1 d . . .
N2 N 0.9159(4) 0.17644(18) 1.0187(3) 0.0376(9) Uani 1 1 d . . .
O1 O 0.5500(4) 0.17565(17) 0.8929(3) 0.0599(10) Uani 1 1 d . . .
O2 O 0.5843(4) 0.2599(2) 0.9972(4) 0.0923(15) Uani 1 1 d . . .
O3 O 0.7668(4) 0.10393(15) 0.8000(2) 0.0478(8) Uani 1 1 d . . .
O4 O 0.8995(4) 0.02484(18) 0.8777(3) 0.0641(11) Uani 1 1 d . . .
S1 S -0.11054(14) 0.30678(7) 0.78952(12) 0.0640(4) Uani 1 1 d . . .
S2 S 0.72909(18) -0.09945(6) 1.38234(10) 0.0605(4) 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
O1 Zn1 O3 96.64(15) . . ?
O1 Zn1 N2 128.85(15) . . ?
O3 Zn1 N2 110.59(14) . . ?
O1 Zn1 N1 102.98(16) . . ?
O3 Zn1 N1 118.08(14) . . ?
N2 Zn1 N1 100.97(15) . . ?
O2 C1 O1 123.4(4) . . ?
O2 C1 C2 121.0(4) . . ?
O1 C1 C2 115.5(4) . . ?
C7 C2 C3 117.4(4) . . ?
C7 C2 C1 121.6(4) . . ?
C3 C2 C1 120.8(4) . . ?
C4 C3 C2 120.1(5) . . ?
C4 C3 H3 120.0 . . ?
C2 C3 H3 120.0 . . ?
C5 C4 C3 121.7(5) . . ?
C5 C4 H4 119.1 . . ?
C3 C4 H4 119.1 . . ?
C4 C5 C6 118.2(4) . . ?
C4 C5 S1 116.9(4) . . ?
C6 C5 S1 124.8(4) . . ?
C7 C6 C5 120.1(4) . . ?
C7 C6 H6 119.9 . . ?
C5 C6 H6 119.9 . . ?
C2 C7 C6 122.4(4) . . ?
C2 C7 H7 118.8 . . ?
C6 C7 H7 118.8 . . ?
C17 C8 S1 109.3(3) 4_465 . ?
C17 C8 H8A 109.8 4_465 . ?
S1 C8 H8A 109.8 . . ?
C17 C8 H8B 109.8 4_465 . ?
S1 C8 H8B 109.8 . . ?
H8A C8 H8B 108.3 . . ?
N1 C9 C10 123.4(5) . . ?
N1 C9 H9 118.3 . . ?
C10 C9 H9 118.3 . . ?
C11 C10 C9 120.4(5) . . ?
C11 C10 H10 119.8 . . ?
C9 C10 H10 119.8 . . ?
C12 C11 C10 116.1(5) . . ?
C12 C11 C14 120.7(5) . . ?
C10 C11 C14 123.1(5) . . ?
C11 C12 C13 120.7(5) . . ?
C11 C12 H12 119.6 . . ?
C13 C12 H12 119.6 . . ?
N1 C13 C12 123.5(5) . . ?
N1 C13 H13 118.3 . . ?
C12 C13 H13 118.3 . . ?
C11 C14 S2 117.8(4) . . ?
C11 C14 H14A 107.9 . . ?
S2 C14 H14A 107.9 . . ?
C11 C14 H14B 107.9 . . ?
S2 C14 H14B 107.9 . . ?
H14A C14 H14B 107.2 . . ?
N2 C15 C16 122.6(5) . . ?
N2 C15 H15 118.7 . . ?
C16 C15 H15 118.7 . . ?
C15 C16 C17 120.7(5) . . ?
C15 C16 H16 119.7 . . ?
C17 C16 H16 119.7 . . ?
C18 C17 C16 116.2(4) . . ?
C18 C17 C8 122.1(4) . 4_766 ?
C16 C17 C8 121.7(4) . 4_766 ?
C17 C18 C19 121.1(4) . . ?
C17 C18 H18 119.5 . . ?
C19 C18 H18 119.5 . . ?
N2 C19 C18 121.8(4) . . ?
N2 C19 H19 119.1 . . ?
C18 C19 H19 119.1 . . ?
O4 C20 O3 123.5(4) . . ?
O4 C20 C21 120.4(4) . . ?
O3 C20 C21 116.2(4) . . ?
C22 C21 C26 117.8(4) . . ?
C22 C21 C20 122.3(4) . . ?
C26 C21 C20 119.6(4) . . ?
C21 C22 C23 121.4(4) . . ?
C21 C22 H22 119.3 . . ?
C23 C22 H22 119.3 . . ?
C24 C23 C22 120.3(5) . . ?
C24 C23 H23 119.8 . . ?
C22 C23 H23 119.8 . . ?
C23 C24 C25 118.8(4) . . ?
C23 C24 S2 124.9(4) . 1_554 ?
C25 C24 S2 116.2(4) . 1_554 ?
C26 C25 C24 120.3(4) . . ?
C26 C25 H25 119.9 . . ?
C24 C25 H25 119.9 . . ?
C25 C26 C21 121.1(4) . . ?
C25 C26 H26 119.4 . . ?
C21 C26 H26 119.4 . . ?
C13 N1 C9 115.9(4) . . ?
C13 N1 Zn1 121.6(3) . . ?
C9 N1 Zn1 122.3(3) . . ?
C19 N2 C15 117.7(4) . . ?
C19 N2 Zn1 124.3(3) . . ?
C15 N2 Zn1 118.0(3) . . ?
C1 O1 Zn1 123.9(3) . . ?
C20 O3 Zn1 117.5(3) . . ?
C5 S1 C8 103.8(2) . . ?
C24 S2 C14 103.5(2) 1_556 . ?
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 O1 1.922(3) . ?
Zn1 O3 1.953(3) . ?
Zn1 N2 2.022(3) . ?
Zn1 N1 2.063(4) . ?
C1 O2 1.216(6) . ?
C1 O1 1.273(5) . ?
C1 C2 1.494(6) . ?
C2 C7 1.366(6) . ?
C2 C3 1.393(6) . ?
C3 C4 1.380(7) . ?
C3 H3 0.9300 . ?
C4 C5 1.370(7) . ?
C4 H4 0.9300 . ?
C5 C6 1.376(6) . ?
C5 S1 1.755(4) . ?
C6 C7 1.375(6) . ?
C6 H6 0.9300 . ?
C7 H7 0.9300 . ?
C8 C17 1.498(6) 4_465 ?
C8 S1 1.792(5) . ?
C8 H8A 0.9700 . ?
C8 H8B 0.9700 . ?
C9 N1 1.331(6) . ?
C9 C10 1.376(7) . ?
C9 H9 0.9300 . ?
C10 C11 1.371(7) . ?
C10 H10 0.9300 . ?
C11 C12 1.363(7) . ?
C11 C14 1.505(7) . ?
C12 C13 1.373(7) . ?
C12 H12 0.9300 . ?
C13 N1 1.327(6) . ?
C13 H13 0.9300 . ?
C14 S2 1.804(5) . ?
C14 H14A 0.9700 . ?
C14 H14B 0.9700 . ?
C15 N2 1.339(6) . ?
C15 C16 1.367(6) . ?
C15 H15 0.9300 . ?
C16 C17 1.378(6) . ?
C16 H16 0.9300 . ?
C17 C18 1.373(6) . ?
C17 C8 1.498(6) 4_766 ?
C18 C19 1.379(6) . ?
C18 H18 0.9300 . ?
C19 N2 1.333(6) . ?
C19 H19 0.9300 . ?
C20 O4 1.223(5) . ?
C20 O3 1.287(5) . ?
C20 C21 1.495(6) . ?
C21 C22 1.376(6) . ?
C21 C26 1.391(6) . ?
C22 C23 1.382(7) . ?
C22 H22 0.9300 . ?
C23 C24 1.375(6) . ?
C23 H23 0.9300 . ?
C24 C25 1.389(6) . ?
C24 S2 1.763(4) 1_554 ?
C25 C26 1.373(6) . ?
C25 H25 0.9300 . ?
C26 H26 0.9300 . ?
S2 C24 1.763(5) 1_556 ?
