#------------------------------------------------------------------------------
#$Date: 2021-02-22 10:24:29 +0200 (Mon, 22 Feb 2021) $
#$Revision: 262127 $
#$URL: file:///home/coder/svn-repositories/cod/cif/1/56/05/1560512.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_1560512
loop_
_publ_author_name
'Wang, Xiu-Li'
'Wu, Xiao-Mei'
'Liu, Guo-Cheng'
'Li, Qiao-Min'
'Lin, Hong-Yan'
'Wang, Xiang'
_publ_section_title
;
 Four thiophene-pyridyl-amide-based Zn II /Cd II coordination polymers:
 Assembly, structures, photocatalytic properties and fluorescent
 recognition for Fe 3+
;
_journal_name_full               'Journal of Solid State Chemistry'
_journal_page_first              51
_journal_page_last               57
_journal_paper_doi               10.1016/j.jssc.2017.02.018
_journal_volume                  249
_journal_year                    2017
_chemical_formula_sum            'C28 H29 N5 O9 S Zn'
_chemical_formula_weight         676.99
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_Hall           '-P 2ybc'
_space_group_name_H-M_alt        'P 1 21/c 1'
_atom_sites_solution_hydrogens   mixed
_cell_angle_alpha                90
_cell_angle_beta                 100.744(3)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   7.7419(12)
_cell_length_b                   22.187(3)
_cell_length_c                   18.557(3)
_cell_measurement_reflns_used    3392
_cell_measurement_temperature    296(2)
_cell_measurement_theta_max      25.002
_cell_measurement_theta_min      1.446
_cell_volume                     3131.6(8)
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2014)'
_diffrn_ambient_temperature      296(2)
_diffrn_measured_fraction_theta_full 0.997
_diffrn_measured_fraction_theta_max 0.997
_diffrn_measurement_device_type  'CCD area detector'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0505
_diffrn_reflns_av_unetI/netI     0.0566
_diffrn_reflns_Laue_measured_fraction_full 0.997
_diffrn_reflns_Laue_measured_fraction_max 0.997
_diffrn_reflns_limit_h_max       8
_diffrn_reflns_limit_h_min       -9
_diffrn_reflns_limit_k_max       26
_diffrn_reflns_limit_k_min       -24
_diffrn_reflns_limit_l_max       22
_diffrn_reflns_limit_l_min       -21
_diffrn_reflns_number            17250
_diffrn_reflns_point_group_measured_fraction_full 0.997
_diffrn_reflns_point_group_measured_fraction_max 0.997
_diffrn_reflns_theta_full        25.002
_diffrn_reflns_theta_max         25.002
_diffrn_reflns_theta_min         1.446
_exptl_absorpt_coefficient_mu    0.910
_exptl_absorpt_correction_T_max  0.883
_exptl_absorpt_correction_T_min  0.868
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   SADABS
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.436
_exptl_crystal_description       block
_exptl_crystal_F_000             1400
_exptl_crystal_size_max          0.160
_exptl_crystal_size_mid          0.150
_exptl_crystal_size_min          0.140
_exptl_transmission_factor_max   0.883
_exptl_transmission_factor_min   0.868
_refine_diff_density_max         0.631
_refine_diff_density_min         -0.472
_refine_diff_density_rms         0.076
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.000
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     397
_refine_ls_number_reflns         5501
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.000
_refine_ls_R_factor_all          0.0868
_refine_ls_R_factor_gt           0.0525
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[σ²(Fo²)+(0.0708P)²+7.6753P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1452
_refine_ls_wR_factor_ref         0.1629
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                3774
_reflns_number_total             5501
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            JSSC-2017-249-51.cif
_cod_data_source_block           1
_cod_depositor_comments
;
The following automatic conversions were performed:

data item '_exptl_absorpt_correction_type' value 'Multi-scan' was
changed to 'multi-scan' in accordance with the built-in table derived
from the CIF Core dictionary named 'cif_core.dic' version 2.4.5 last
updated on 2014-11-21.

Automatic conversion script
Id: cif_fix_values 8369 2020-08-20 11:38:08Z andrius 
;
_cod_original_sg_symbol_H-M      'P 21/c'
_cod_database_code               1560512
_shelx_space_group_comment
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;
_shelx_estimated_absorpt_t_min   0.868
_shelx_estimated_absorpt_t_max   0.883
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -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_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Zn1 Zn 0.49360(8) 0.20007(3) 0.44136(3) 0.03546(19) Uani 1 1 d . . . . .
S1 S 0.8333(2) -0.03259(7) 0.75292(7) 0.0532(4) Uani 1 1 d . . . . .
O1 O 0.3304(5) 0.24098(17) 0.36463(17) 0.0462(9) Uani 1 1 d . . . . .
N1 N 0.5778(5) 0.11542(18) 0.4232(2) 0.0379(10) Uani 1 1 d . . . . .
C1 C 0.3881(7) 0.2458(2) 0.3043(3) 0.0381(12) Uani 1 1 d . . . . .
O1W O 1.3478(6) -0.1732(2) 0.8170(2) 0.0787(14) Uani 1 1 d . . . . .
H1WA H 1.3999 -0.1886 0.7850 0.094 Uiso 1 1 d R U . . .
H1WB H 1.4123 -0.1448 0.8380 0.094 Uiso 1 1 d R U . . .
O2 O 0.5309(5) 0.22450(18) 0.29736(18) 0.0498(10) Uani 1 1 d . . . . .
N2 N 0.7734(6) -0.01143(18) 0.5396(2) 0.0419(10) Uani 1 1 d . . . . .
H2A H 0.8067 -0.0472 0.5306 0.050 Uiso 1 1 calc R U . . .
C2 C 0.2784(7) 0.2797(2) 0.2435(3) 0.0381(12) Uani 1 1 d . . . . .
O2W O 0.5286(7) 0.0585(3) 1.1535(3) 0.1044(18) Uani 1 1 d . . . . .
H2WA H 0.5281 0.0298 1.1231 0.125 Uiso 1 1 d R U . . .
H2WB H 0.4315 0.0575 1.1686 0.125 Uiso 1 1 d R U . . .
O3 O 0.4178(5) 0.29360(16) 0.03585(17) 0.0447(9) Uani 1 1 d . . . . .
N3 N 1.0483(6) -0.1656(2) 0.8764(2) 0.0448(11) Uani 1 1 d . . . . .
H3B H 1.1157 -0.1754 0.8463 0.054 Uiso 1 1 calc R U . . .
C3 C 0.1176(8) 0.3048(3) 0.2509(3) 0.0596(17) Uani 1 1 d . . . . .
H3A H 0.0764 0.2996 0.2945 0.072 Uiso 1 1 calc R U . . .
O4 O 0.2257(5) 0.36720(16) 0.00492(18) 0.0492(9) Uani 1 1 d . . . . .
N4 N 1.2737(5) -0.25473(18) 1.0299(2) 0.0380(10) Uani 1 1 d . . . . .
C4 C 0.0189(9) 0.3372(3) 0.1945(3) 0.068(2) Uani 1 1 d . . . . .
H4A H -0.0877 0.3539 0.2004 0.081 Uiso 1 1 calc R U . . .
O5 O 0.7500(6) 0.05360(17) 0.63226(19) 0.0580(11) Uani 1 1 d . . . . .
C5 C 0.0770(7) 0.3449(3) 0.1299(3) 0.0522(15) Uani 1 1 d . . . . .
H5A H 0.0100 0.3671 0.0922 0.063 Uiso 1 1 calc R U . . .
N5 N 0.6911(15) 0.0825(3) 0.9171(6) 0.128(3) Uani 1 1 d . . . . .
C6 C 0.2354(7) 0.3198(2) 0.1202(2) 0.0361(11) Uani 1 1 d . . . . .
O6 O 0.8290(6) -0.1016(2) 0.8913(2) 0.0636(12) Uani 1 1 d . . . . .
C7 C 0.3339(7) 0.2869(2) 0.1769(2) 0.0347(11) Uani 1 1 d . . . . .
H7A H 0.4389 0.2694 0.1703 0.042 Uiso 1 1 calc R U . . .
O7 O 0.6767(10) 0.0582(3) 1.0324(4) 0.125(2) Uani 1 1 d . . . . .
C8 C 0.2951(7) 0.3281(2) 0.0482(3) 0.0374(11) Uani 1 1 d . . . . .
C9 C 0.5760(7) 0.0918(2) 0.3582(3) 0.0428(13) Uani 1 1 d . . . . .
H9A H 0.5302 0.1145 0.3169 0.051 Uiso 1 1 calc R U . . .
C10 C 0.6393(8) 0.0349(2) 0.3486(3) 0.0526(15) Uani 1 1 d . . . . .
H10A H 0.6371 0.0196 0.3017 0.063 Uiso 1 1 calc R U . . .
C11 C 0.7055(7) 0.0012(2) 0.4093(3) 0.0464(13) Uani 1 1 d . . . . .
H11A H 0.7482 -0.0374 0.4041 0.056 Uiso 1 1 calc R U . . .
C12 C 0.7084(7) 0.0249(2) 0.4784(3) 0.0371(11) Uani 1 1 d . . . . .
C13 C 0.6422(7) 0.0829(2) 0.4835(3) 0.0397(12) Uani 1 1 d . . . . .
H13A H 0.6426 0.0995 0.5296 0.048 Uiso 1 1 calc R U . . .
C14 C 0.7893(7) 0.0042(2) 0.6118(3) 0.0422(12) Uani 1 1 d . . . . .
C15 C 0.8564(7) -0.0438(2) 0.6638(3) 0.0405(12) Uani 1 1 d . . . . .
C16 C 0.9279(8) -0.0981(2) 0.6548(3) 0.0484(14) Uani 1 1 d . . . . .
H16A H 0.9497 -0.1120 0.6100 0.058 Uiso 1 1 calc R U . . .
C17 C 0.9663(8) -0.1314(2) 0.7207(3) 0.0505(14) Uani 1 1 d . . . . .
H17A H 1.0167 -0.1696 0.7242 0.061 Uiso 1 1 calc R U . . .
C18 C 0.9221(7) -0.1020(2) 0.7775(3) 0.0423(12) Uani 1 1 d . . . . .
C19 C 0.9277(7) -0.1226(3) 0.8542(3) 0.0450(13) Uani 1 1 d . . . . .
C20 C 1.0749(7) -0.1961(2) 0.9442(2) 0.0366(11) Uani 1 1 d . . . . .
C21 C 1.2354(7) -0.2234(2) 0.9671(3) 0.0370(11) Uani 1 1 d . . . . .
H21A H 1.3205 -0.2199 0.9379 0.044 Uiso 1 1 calc R U . . .
C22 C 1.1505(7) -0.2591(2) 1.0718(3) 0.0432(13) Uani 1 1 d . . . . .
H22A H 1.1762 -0.2803 1.1158 0.052 Uiso 1 1 calc R U . . .
C23 C 0.9876(7) -0.2332(3) 1.0517(3) 0.0479(14) Uani 1 1 d . . . . .
H23A H 0.9045 -0.2370 1.0817 0.057 Uiso 1 1 calc R U . . .
C24 C 0.9472(7) -0.2011(2) 0.9862(3) 0.0429(12) Uani 1 1 d . . . . .
H24A H 0.8372 -0.1835 0.9714 0.051 Uiso 1 1 calc R U . . .
C25 C 0.6101(19) 0.0781(5) 0.9697(8) 0.131(5) Uani 1 1 d . . . . .
C26 C 0.8800(13) 0.0596(4) 0.9330(6) 0.115(3) Uani 1 1 d . . . . .
H26A H 0.9317 0.0646 0.8902 0.173 Uiso 1 1 calc R U . . .
H26B H 0.9464 0.0821 0.9730 0.173 Uiso 1 1 calc R U . . .
H26C H 0.8810 0.0177 0.9459 0.173 Uiso 1 1 calc R U . . .
C27 C 0.6105(18) 0.1030(5) 0.8425(6) 0.151(5) Uani 1 1 d . . . . .
H27A H 0.6974 0.1027 0.8117 0.227 Uiso 1 1 calc R U . . .
H27B H 0.5157 0.0765 0.8224 0.227 Uiso 1 1 calc R U . . .
H27C H 0.5661 0.1432 0.8450 0.227 Uiso 1 1 calc R U . . .
C28 C 0.4149(15) 0.0998(5) 0.9543(7) 0.146(4) Uani 1 1 d . . . . .
H28A H 0.3654 0.0946 0.9977 0.220 Uiso 1 1 calc R U . . .
H28B H 0.4103 0.1416 0.9409 0.220 Uiso 1 1 calc R U . . .
H28C H 0.3489 0.0765 0.9150 0.220 Uiso 1 1 calc R U . . .
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
O1 Zn1 O3 111.14(15) . 4_566
O1 Zn1 N1 119.59(16) . .
O3 Zn1 N1 111.94(16) 4_566 .
O1 Zn1 N4 112.53(16) . 2_756
O3 Zn1 N4 97.35(15) 4_566 2_756
N1 Zn1 N4 101.65(16) . 2_756
C15 S1 C18 91.0(2) . .
C1 O1 Zn1 113.2(3) . .
C9 N1 C13 119.3(4) . .
C9 N1 Zn1 124.8(3) . .
C13 N1 Zn1 115.9(3) . .
O2 C1 O1 121.6(5) . .
O2 C1 C2 120.9(4) . .
O1 C1 C2 117.5(4) . .
C14 N2 C12 126.8(4) . .
C7 C2 C3 118.0(5) . .
C7 C2 C1 120.4(4) . .
C3 C2 C1 121.6(4) . .
C8 O3 Zn1 118.5(3) . 4_565
C19 N3 C20 126.3(4) . .
C4 C3 C2 120.9(5) . .
C22 N4 C21 118.4(4) . .
C22 N4 Zn1 120.0(3) . 2_746
C21 N4 Zn1 121.5(3) . 2_746
C5 C4 C3 120.3(5) . .
C4 C5 C6 120.4(5) . .
C25 N5 C27 124.4(13) . .
C25 N5 C26 115.0(12) . .
C27 N5 C26 120.4(10) . .
C7 C6 C5 119.2(4) . .
C7 C6 C8 121.4(4) . .
C5 C6 C8 119.5(4) . .
C6 C7 C2 121.2(4) . .
O4 C8 O3 123.6(5) . .
O4 C8 C6 119.6(5) . .
O3 C8 C6 116.8(4) . .
N1 C9 C10 122.7(5) . .
C11 C10 C9 118.8(5) . .
C10 C11 C12 119.7(5) . .
C11 C12 C13 118.1(5) . .
C11 C12 N2 118.2(4) . .
C13 C12 N2 123.6(4) . .
N1 C13 C12 121.4(5) . .
O5 C14 N2 123.4(5) . .
O5 C14 C15 121.8(4) . .
N2 C14 C15 114.7(5) . .
C16 C15 C14 132.0(5) . .
C16 C15 S1 111.7(4) . .
C14 C15 S1 116.2(4) . .
C15 C16 C17 112.6(5) . .
C18 C17 C16 112.5(5) . .
C17 C18 C19 129.6(5) . .
C17 C18 S1 112.2(4) . .
C19 C18 S1 118.0(4) . .
O6 C19 N3 125.0(5) . .
O6 C19 C18 121.1(5) . .
N3 C19 C18 113.9(5) . .
C24 C20 C21 119.6(4) . .
C24 C20 N3 123.0(5) . .
C21 C20 N3 117.3(4) . .
N4 C21 C20 122.4(4) . .
N4 C22 C23 121.9(5) . .
C22 C23 C24 119.8(5) . .
C20 C24 C23 117.9(5) . .
N5 C25 O7 124.4(14) . .
N5 C25 C28 116.1(14) . .
O7 C25 C28 119.5(10) . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Zn1 O1 1.943(3) .
Zn1 O3 1.955(3) 4_566
Zn1 N1 2.036(4) .
Zn1 N4 2.044(4) 2_756
S1 C15 1.713(5) .
S1 C18 1.714(5) .
O1 C1 1.285(6) .
N1 C9 1.313(6) .
N1 C13 1.347(6) .
C1 O2 1.232(6) .
C1 C2 1.483(7) .
N2 C14 1.368(6) .
N2 C12 1.406(6) .
C2 C7 1.393(6) .
C2 C3 1.393(7) .
O3 C8 1.273(6) .
O3 Zn1 1.955(3) 4_565
N3 C19 1.344(7) .
N3 C20 1.410(6) .
C3 C4 1.377(8) .
O4 C8 1.236(6) .
N4 C22 1.342(6) .
N4 C21 1.342(6) .
N4 Zn1 2.044(4) 2_746
C4 C5 1.368(7) .
O5 C14 1.218(6) .
C5 C6 1.388(7) .
N5 C25 1.259(12) .
N5 C27 1.480(12) .
N5 C26 1.524(13) .
C6 C7 1.386(6) .
C6 C8 1.505(7) .
O6 C19 1.212(6) .
O7 C25 1.261(15) .
C9 C10 1.379(7) .
C10 C11 1.369(7) .
C11 C12 1.382(7) .
C12 C13 1.395(7) .
C14 C15 1.466(7) .
C15 C16 1.348(7) .
C16 C17 1.414(7) .
C17 C18 1.337(7) .
C18 C19 1.488(7) .
C20 C24 1.373(7) .
C20 C21 1.376(7) .
C22 C23 1.373(7) .
C23 C24 1.393(7) .
C25 C28 1.561(16) .
