#------------------------------------------------------------------------------
#$Date: 2016-09-01 10:04:44 +0300 (Thu, 01 Sep 2016) $
#$Revision: 186119 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/22/64/7226435.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_7226435
loop_
_publ_author_name
'Wang, Xiuli'
'Wu, Xiaomei'
'Liu, Guocheng'
'Lin, Hongyan'
'Wang, Xiang'
_publ_section_title
;
 A series of pyridyl-amide-based ZnII/CdII coordination polymers and their
 polypyrrole-functionalized composite materials for tuning their
 photocatalytic properties
;
_journal_name_full               'RSC Adv.'
_journal_paper_doi               10.1039/C6RA18428F
_journal_year                    2016
_chemical_formula_sum            'C30 H24 N4 O9 S Zn'
_chemical_formula_weight         681.96
_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_Hall           '-P 1'
_space_group_name_H-M_alt        'P -1'
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_atom_sites_solution_hydrogens   mixed
_audit_creation_method           SHELXL-2014/7
_audit_update_record
;
2016-07-16 deposited with the CCDC.
2016-08-30 downloaded from the CCDC.
;
_cell_angle_alpha                78.314(2)
_cell_angle_beta                 70.447(2)
_cell_angle_gamma                65.607(2)
_cell_formula_units_Z            2
_cell_length_a                   10.1284(10)
_cell_length_b                   12.0926(12)
_cell_length_c                   13.4971(14)
_cell_measurement_reflns_used    3665
_cell_measurement_temperature    296(2)
_cell_measurement_theta_max      28.405
_cell_measurement_theta_min      1.606
_cell_volume                     1414.7(2)
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2014)'
_diffrn_ambient_temperature      296(2)
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.988
_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  0.0185
_diffrn_reflns_av_unetI/netI     0.0398
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.988
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_l_max       18
_diffrn_reflns_limit_l_min       -16
_diffrn_reflns_number            10608
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.988
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         28.405
_diffrn_reflns_theta_min         1.606
_exptl_absorpt_coefficient_mu    1.007
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   SADABS
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.601
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             700
_exptl_crystal_size_max          0.180
_exptl_crystal_size_mid          0.170
_exptl_crystal_size_min          0.160
_exptl_transmission_factor_max   0.855
_exptl_transmission_factor_min   0.840
_refine_diff_density_max         0.960
_refine_diff_density_min         -1.230
_refine_diff_density_rms         0.079
_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     406
_refine_ls_number_reflns         7023
_refine_ls_number_restraints     1
_refine_ls_restrained_S_all      1.107
_refine_ls_R_factor_all          0.0660
_refine_ls_R_factor_gt           0.0457
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[σ²(Fo²)+(0.0775P)²+0.7752P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1241
_refine_ls_wR_factor_ref         0.1359
_reflns_Friedel_coverage         0.000
_reflns_number_gt                5280
_reflns_number_total             7023
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            c6ra18428f2.cif
_cod_data_source_block           4
_cod_depositor_comments
;
The following automatic conversions were performed:

'_exptl_absorpt_correction_type' value 'Multi-scan' changed to
'multi-scan' according to
/usr/data/users/saulius/crontab/automatic-downloads/rss-feeds/RSC/lib/dictionaries/cif_core.dic
dictionary named 'cif_core.dic' version 2.4.2 from 2011-04-26.

Automatic conversion script
Id: cif_fix_values 4268 2015-11-12 08:31:59Z antanas 
;
_cod_database_code               7226435
_shelx_shelxl_version_number     2014/7
_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   0.840
_shelx_estimated_absorpt_t_max   0.855
loop_
_space_group_symop_operation_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_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
Zn1 Zn -0.01770(3) 0.02118(3) 0.20439(3) 0.03292(11) Uani 1 1 d . .
S1 S -0.52837(7) 0.00026(7) 0.18701(6) 0.03315(17) Uani 1 1 d . .
O1 O -0.1056(2) -0.0585(2) 0.14641(17) 0.0407(5) Uani 1 1 d . .
N1 N -0.0956(3) 0.0729(2) 0.35845(18) 0.0311(5) Uani 1 1 d . .
C1 C -0.2492(3) -0.0110(3) 0.1793(2) 0.0343(6) Uani 1 1 d . .
O1W O 0.7973(3) 0.7263(3) 0.7084(2) 0.0640(7) Uani 1 1 d . .
H1WA H 0.8070 0.6780 0.7631 0.077 Uiso 1 1 d R U
H1WB H 0.7356 0.7962 0.7286 0.077 Uiso 1 1 d DR U
N2 N 0.0098(3) 0.2333(2) 0.5028(2) 0.0403(6) Uani 1 1 d . .
H2A H 0.0609 0.2638 0.4482 0.048 Uiso 1 1 calc R U
C2 C -0.3356(3) -0.0625(2) 0.1447(2) 0.0290(5) Uani 1 1 d . .
O2 O -0.3190(3) 0.0745(2) 0.23803(19) 0.0500(6) Uani 1 1 d . .
O2W O 0.5732(5) 0.8693(5) 0.5872(4) 0.1412(18) Uani 1 1 d . .
H2WA H 0.6359 0.8075 0.6112 0.169 Uiso 1 1 d DR U
H2WB H 0.4966 0.8994 0.6383 0.169 Uiso 1 1 d R U
O3 O -0.7091(2) -0.15055(19) 0.06821(18) 0.0424(5) Uani 1 1 d . .
N3 N 0.7228(3) 0.3805(2) 0.9369(2) 0.0384(6) Uani 1 1 d . .
H3B H 0.6934 0.3252 0.9316 0.046 Uiso 1 1 calc R U
C3 C -0.2866(3) -0.1534(3) 0.0810(2) 0.0354(6) Uani 1 1 d . .
H3A H -0.1851 -0.1981 0.0508 0.042 Uiso 1 1 calc R U
N4 N 0.9375(3) 0.1942(2) 1.12071(18) 0.0334(5) Uani 1 1 d . .
O4 O -0.8061(2) -0.0109(2) 0.18425(18) 0.0421(5) Uani 1 1 d . .
C4 C -0.4063(3) -0.1730(3) 0.0652(2) 0.0339(6) Uani 1 1 d . .
H4A H -0.3926 -0.2313 0.0234 0.041 Uiso 1 1 calc R U
O5 O -0.0478(3) 0.2038(2) 0.68092(18) 0.0549(6) Uani 1 1 d . .
C5 C -0.5441(3) -0.0962(2) 0.1187(2) 0.0259(5) Uani 1 1 d . .
O6 O 0.3221(3) 0.5411(2) 0.6136(2) 0.0534(7) Uani 1 1 d . .
C6 C -0.6973(3) -0.0863(2) 0.1221(2) 0.0281(5) Uani 1 1 d . .
O7 O 0.7122(3) 0.5723(2) 0.8796(2) 0.0616(7) Uani 1 1 d . .
C7 C -0.2180(3) 0.0591(3) 0.4299(2) 0.0395(7) Uani 1 1 d . .
H7A H -0.2693 0.0216 0.4115 0.047 Uiso 1 1 calc R U
C8 C -0.2698(4) 0.0986(3) 0.5294(3) 0.0484(8) Uani 1 1 d . .
H8A H -0.3541 0.0864 0.5774 0.058 Uiso 1 1 calc R U
C9 C -0.1976(4) 0.1562(3) 0.5586(3) 0.0451(7) Uani 1 1 d . .
H9A H -0.2321 0.1834 0.6258 0.054 Uiso 1 1 calc R U
C10 C -0.0718(3) 0.1725(3) 0.4849(2) 0.0342(6) Uani 1 1 d . .
C11 C -0.0240(3) 0.1269(3) 0.3878(2) 0.0334(6) Uani 1 1 d . .
H11A H 0.0632 0.1341 0.3398 0.040 Uiso 1 1 calc R U
C12 C 0.0154(4) 0.2482(3) 0.5986(2) 0.0396(7) Uani 1 1 d . .
C13 C 0.1044(3) 0.3214(3) 0.5979(2) 0.0370(6) Uani 1 1 d . .
C14 C 0.2355(4) 0.4593(3) 0.5175(3) 0.0446(7) Uani 1 1 d . .
H14A H 0.2720 0.5045 0.4583 0.053 Uiso 1 1 calc R U
C15 C 0.2566(4) 0.4609(3) 0.6123(3) 0.0405(7) Uani 1 1 d . .
C16 C 0.2047(4) 0.3923(3) 0.7005(3) 0.0492(8) Uani 1 1 d . .
H16A H 0.2209 0.3924 0.7643 0.059 Uiso 1 1 calc R U
C17 C 0.1287(4) 0.3238(3) 0.6924(3) 0.0438(7) Uani 1 1 d . .
H17A H 0.0931 0.2784 0.7517 0.053 Uiso 1 1 calc R U
C18 C 0.1593(4) 0.3900(3) 0.5103(3) 0.0461(8) Uani 1 1 d . .
H18A H 0.1447 0.3893 0.4460 0.055 Uiso 1 1 calc R U
C19 C 0.4081(4) 0.5203(3) 0.6808(2) 0.0393(7) Uani 1 1 d . .
C20 C 0.5001(4) 0.4049(3) 0.7096(3) 0.0471(8) Uani 1 1 d . .
H20A H 0.5020 0.3364 0.6870 0.057 Uiso 1 1 calc R U
C21 C 0.5893(4) 0.3929(3) 0.7727(3) 0.0440(7) Uani 1 1 d . .
H21A H 0.6519 0.3157 0.7920 0.053 Uiso 1 1 calc R U
C22 C 0.5869(3) 0.4941(3) 0.8076(2) 0.0344(6) Uani 1 1 d . .
C23 C 0.4962(3) 0.6095(3) 0.7750(2) 0.0356(6) Uani 1 1 d . .
H23A H 0.4961 0.6783 0.7957 0.043 Uiso 1 1 calc R U
C24 C 0.4066(3) 0.6228(3) 0.7122(2) 0.0368(6) Uani 1 1 d . .
H24A H 0.3458 0.7000 0.6913 0.044 Uiso 1 1 calc R U
C25 C 0.6800(4) 0.4858(3) 0.8772(2) 0.0389(7) Uani 1 1 d . .
C26 C 0.8107(3) 0.3517(3) 1.0071(2) 0.0334(6) Uani 1 1 d . .
C27 C 0.8512(4) 0.4342(3) 1.0364(3) 0.0446(7) Uani 1 1 d . .
H27A H 0.8186 0.5156 1.0112 0.054 Uiso 1 1 calc R U
C28 C 0.9416(4) 0.3920(3) 1.1043(3) 0.0474(8) Uani 1 1 d . .
H28A H 0.9737 0.4445 1.1230 0.057 Uiso 1 1 calc R U
C29 C 0.9832(4) 0.2736(3) 1.1435(2) 0.0406(7) Uani 1 1 d . .
H29A H 1.0456 0.2464 1.1877 0.049 Uiso 1 1 calc R U
C30 C 0.8549(3) 0.2326(3) 1.0526(2) 0.0325(6) Uani 1 1 d . .
H30A H 0.8256 0.1776 1.0347 0.039 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
O4 Zn1 O1 129.12(9) 1_655 .
O4 Zn1 N1 96.41(9) 1_655 .
O1 Zn1 N1 125.40(9) . .
O4 Zn1 N4 94.88(9) 1_655 1_454
O1 Zn1 N4 103.64(9) . 1_454
N1 Zn1 N4 99.94(9) . 1_454
C2 S1 C5 91.69(13) . .
C1 O1 Zn1 109.52(19) . .
C11 N1 C7 117.3(2) . .
C11 N1 Zn1 119.10(19) . .
C7 N1 Zn1 123.54(19) . .
O2 C1 O1 123.7(2) . .
O2 C1 C2 119.3(3) . .
O1 C1 C2 117.0(3) . .
C12 N2 C10 126.1(3) . .
C3 C2 C1 130.4(2) . .
C3 C2 S1 111.61(19) . .
C1 C2 S1 118.0(2) . .
C25 N3 C26 126.8(2) . .
C2 C3 C4 112.9(3) . .
C30 N4 C29 118.1(2) . .
C30 N4 Zn1 123.09(18) . 1_656
C29 N4 Zn1 118.54(19) . 1_656
C6 O4 Zn1 123.85(18) . 1_455
C5 C4 C3 112.0(2) . .
C4 C5 C6 128.8(2) . .
C4 C5 S1 111.85(18) . .
C6 C5 S1 119.3(2) . .
C19 O6 C15 122.0(2) . .
O3 C6 O4 125.7(2) . .
O3 C6 C5 119.5(3) . .
O4 C6 C5 114.8(2) . .
N1 C7 C8 122.1(3) . .
C7 C8 C9 120.4(3) . .
C8 C9 C10 118.1(3) . .
C11 C10 C9 118.0(3) . .
C11 C10 N2 117.9(3) . .
C9 C10 N2 124.1(3) . .
N1 C11 C10 124.0(3) . .
O5 C12 N2 122.2(3) . .
O5 C12 C13 121.5(3) . .
N2 C12 C13 116.4(3) . .
C17 C13 C18 118.1(3) . .
C17 C13 C12 117.2(3) . .
C18 C13 C12 124.6(3) . .
C15 C14 C18 119.6(3) . .
C14 C15 C16 120.6(3) . .
C14 C15 O6 115.2(3) . .
C16 C15 O6 124.1(3) . .
C17 C16 C15 119.3(3) . .
C16 C17 C13 121.4(3) . .
C14 C18 C13 121.0(3) . .
O6 C19 C24 115.9(3) . .
O6 C19 C20 122.9(3) . .
C24 C19 C20 121.0(3) . .
C19 C20 C21 119.0(3) . .
C22 C21 C20 121.1(3) . .
C21 C22 C23 118.7(3) . .
C21 C22 C25 123.1(3) . .
C23 C22 C25 118.2(3) . .
C24 C23 C22 120.8(3) . .
C23 C24 C19 119.4(3) . .
O7 C25 N3 122.6(3) . .
O7 C25 C22 120.6(3) . .
N3 C25 C22 116.7(2) . .
C27 C26 C30 118.3(3) . .
C27 C26 N3 124.7(3) . .
C30 C26 N3 117.0(2) . .
C28 C27 C26 118.2(3) . .
C29 C28 C27 120.0(3) . .
N4 C29 C28 122.4(3) . .
N4 C30 C26 122.8(2) . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Zn1 O4 1.9447(19) 1_655
Zn1 O1 1.9525(19) .
Zn1 N1 2.088(2) .
Zn1 N4 2.112(2) 1_454
S1 C2 1.709(3) .
S1 C5 1.709(2) .
O1 C1 1.274(4) .
N1 C11 1.341(3) .
N1 C7 1.342(4) .
C1 O2 1.244(4) .
C1 C2 1.488(3) .
N2 C12 1.362(4) .
N2 C10 1.411(3) .
C2 C3 1.358(4) .
O3 C6 1.229(3) .
N3 C25 1.350(4) .
N3 C26 1.409(3) .
C3 C4 1.414(3) .
N4 C30 1.335(3) .
N4 C29 1.346(4) .
N4 Zn1 2.112(2) 1_656
O4 C6 1.269(4) .
O4 Zn1 1.9447(19) 1_455
C4 C5 1.363(4) .
O5 C12 1.224(4) .
C5 C6 1.492(3) .
O6 C19 1.379(3) .
O6 C15 1.388(3) .
O7 C25 1.226(4) .
C7 C8 1.375(5) .
C8 C9 1.379(4) .
C9 C10 1.391(4) .
C10 C11 1.379(4) .
C12 C13 1.499(4) .
C13 C17 1.386(4) .
C13 C18 1.392(4) .
C14 C15 1.372(4) .
C14 C18 1.388(4) .
C15 C16 1.386(5) .
C16 C17 1.382(4) .
C19 C24 1.382(4) .
C19 C20 1.384(4) .
C20 C21 1.386(4) .
C21 C22 1.385(4) .
C22 C23 1.396(4) .
C22 C25 1.502(4) .
C23 C24 1.380(4) .
C26 C27 1.388(4) .
C26 C30 1.395(4) .
C27 C28 1.387(4) .
C28 C29 1.361(5) .
