#------------------------------------------------------------------------------
#$Date: 2016-09-01 10:04:44 +0300 (Thu, 01 Sep 2016) $
#$Revision: 186119 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/22/64/7226433.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_7226433
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            'C34 H29 Cd N5 O8 S'
_chemical_formula_weight         780.08
_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   geom
_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                102.637(2)
_cell_angle_beta                 108.6560(10)
_cell_angle_gamma                107.2190(10)
_cell_formula_units_Z            2
_cell_length_a                   10.4806(7)
_cell_length_b                   13.6856(9)
_cell_length_c                   13.7734(10)
_cell_measurement_reflns_used    2533
_cell_measurement_temperature    296(2)
_cell_measurement_theta_max      28.243
_cell_measurement_theta_min      1.661
_cell_volume                     1677.2(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 0.992
_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  0.0297
_diffrn_reflns_av_unetI/netI     0.0706
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.992
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_k_min       -18
_diffrn_reflns_limit_l_max       11
_diffrn_reflns_limit_l_min       -18
_diffrn_reflns_number            12398
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.992
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         28.243
_diffrn_reflns_theta_min         1.661
_exptl_absorpt_coefficient_mu    0.773
_exptl_absorpt_correction_T_max  0.880
_exptl_absorpt_correction_T_min  0.867
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   SADABS
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.545
_exptl_crystal_description       block
_exptl_crystal_F_000             792
_exptl_crystal_size_max          0.190
_exptl_crystal_size_mid          0.180
_exptl_crystal_size_min          0.170
_exptl_transmission_factor_max   0.880
_exptl_transmission_factor_min   0.867
_refine_diff_density_max         0.991
_refine_diff_density_min         -0.555
_refine_diff_density_rms         0.088
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.997
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     442
_refine_ls_number_reflns         8217
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      0.997
_refine_ls_R_factor_all          0.0826
_refine_ls_R_factor_gt           0.0477
_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)+(0.0515P)²+0.1083P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0981
_refine_ls_wR_factor_ref         0.1121
_reflns_Friedel_coverage         0.000
_reflns_number_gt                5734
_reflns_number_total             8217
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            c6ra18428f2.cif
_cod_data_source_block           2
_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               7226433
_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   0.867
_shelx_estimated_absorpt_t_max   0.880
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
Cd1 Cd 0.51118(3) 0.21138(2) 0.50820(2) 0.03261(9) Uani 1 1 d . .
S1 S 0.02005(10) 0.20816(8) 0.51548(9) 0.0418(2) Uani 1 1 d . .
O1 O 0.2856(3) 0.2125(2) 0.4903(2) 0.0459(7) Uani 1 1 d . .
N1 N 0.3898(3) 0.0768(2) 0.3345(3) 0.0382(7) Uani 1 1 d . .
C1 C 0.4419(4) 0.0020(3) 0.3048(3) 0.0360(8) Uani 1 1 d . .
H1A H 0.5249 0.0021 0.3565 0.043 Uiso 1 1 calc R U
N2 N 0.4465(4) -0.1467(3) 0.1781(3) 0.0453(8) Uani 1 1 d . .
H2A H 0.4880 -0.1686 0.2287 0.054 Uiso 1 1 calc R U
C2 C 0.3788(4) -0.0747(3) 0.2020(3) 0.0416(9) Uani 1 1 d . .
O2 O 0.3635(2) 0.1355(2) 0.6088(2) 0.0412(6) Uani 1 1 d . .
O3 O -0.3298(3) 0.1325(2) 0.5755(2) 0.0453(7) Uani 1 1 d . .
N3 N 0.2855(3) 0.4638(2) 0.2823(3) 0.0377(7) Uani 1 1 d . .
H3B H 0.2062 0.4058 0.2543 0.045 Uiso 1 1 calc R U
C3 C 0.2522(5) -0.0790(4) 0.1262(4) 0.0634(13) Uani 1 1 d . .
H3A H 0.2044 -0.1320 0.0568 0.076 Uiso 1 1 calc R U
O4 O 0.7508(3) 0.2431(3) 0.4964(3) 0.0607(9) Uani 1 1 d . .
N4 N 0.5302(3) 0.3551(2) 0.4347(3) 0.0357(7) Uani 1 1 d . .
C4 C 0.1976(5) -0.0015(4) 0.1564(4) 0.0706(15) Uani 1 1 d . .
H4A H 0.1126 -0.0017 0.1070 0.085 Uiso 1 1 calc R U
O5 O 0.3858(4) -0.1602(3) 0.0019(3) 0.0841(12) Uani 1 1 d . .
C5 C 0.2701(5) 0.0750(4) 0.2593(4) 0.0535(11) Uani 1 1 d . .
H5A H 0.2347 0.1279 0.2776 0.064 Uiso 1 1 calc R U
N5 N 0.8436(5) 0.1485(6) 0.2138(4) 0.1021(19) Uani 1 1 d . .
O6 O 0.7302(3) -0.4626(3) -0.0039(3) 0.0687(10) Uani 1 1 d . .
C6 C 0.4489(5) -0.1828(4) 0.0794(4) 0.0498(11) Uani 1 1 d . .
O7 O 1.3797(3) -0.3549(2) 0.3134(2) 0.0425(6) Uani 1 1 d . .
C7 C 0.5339(4) -0.2522(3) 0.0678(3) 0.0437(9) Uani 1 1 d . .
O8 O 1.0541(3) 0.2631(3) 0.2323(3) 0.0748(11) Uani 1 1 d . .
C8 C 0.5768(5) -0.3035(3) 0.1387(4) 0.0499(11) Uani 1 1 d . .
H8A H 0.5584 -0.2930 0.2010 0.060 Uiso 1 1 calc R U
C9 C 0.6481(5) -0.3713(4) 0.1180(4) 0.0586(12) Uani 1 1 d . .
H9A H 0.6785 -0.4056 0.1669 0.070 Uiso 1 1 calc R U
C10 C 0.6732(4) -0.3872(4) 0.0256(4) 0.0517(12) Uani 1 1 d . .
C11 C 0.6336(6) -0.3354(5) -0.0455(4) 0.0763(16) Uani 1 1 d . .
H11A H 0.6540 -0.3451 -0.1070 0.092 Uiso 1 1 calc R U
C12 C 0.5626(6) -0.2682(5) -0.0245(4) 0.0751(16) Uani 1 1 d . .
H12A H 0.5337 -0.2333 -0.0731 0.090 Uiso 1 1 calc R U
C13 C 0.8617(4) -0.4554(4) 0.0688(3) 0.0469(10) Uani 1 1 d . .
C14 C 0.9731(5) -0.3579(3) 0.1400(3) 0.0512(11) Uani 1 1 d . .
H14A H 0.9592 -0.2932 0.1453 0.061 Uiso 1 1 calc R U
C15 C 1.1054(4) -0.3564(3) 0.2036(3) 0.0435(10) Uani 1 1 d . .
H15A H 1.1820 -0.2901 0.2504 0.052 Uiso 1 1 calc R U
C16 C 1.1265(4) -0.4532(3) 0.1988(3) 0.0355(8) Uani 1 1 d . .
C17 C 1.0126(4) -0.5503(3) 0.1262(3) 0.0431(9) Uani 1 1 d . .
H17A H 1.0251 -0.6155 0.1213 0.052 Uiso 1 1 calc R U
C18 C 0.8804(4) -0.5519(3) 0.0606(3) 0.0462(10) Uani 1 1 d . .
H18A H 0.8047 -0.6176 0.0114 0.055 Uiso 1 1 calc R U
C19 C 1.2736(4) -0.4439(3) 0.2691(3) 0.0350(8) Uani 1 1 d . .
C20 C 0.4180(4) 0.4549(3) 0.3385(3) 0.0339(8) Uani 1 1 d . .
C21 C 0.4126(4) 0.3737(3) 0.3846(3) 0.0336(8) Uani 1 1 d . .
H21A H 0.3225 0.3303 0.3803 0.040 Uiso 1 1 calc R U
C22 C 0.6599(4) 0.4186(3) 0.4422(4) 0.0427(9) Uani 1 1 d . .
H22A H 0.7424 0.4062 0.4770 0.051 Uiso 1 1 calc R U
C23 C 0.6755(4) 0.5020(3) 0.4001(4) 0.0503(11) Uani 1 1 d . .
H23A H 0.7675 0.5456 0.4075 0.060 Uiso 1 1 calc R U
C24 C 0.5537(4) 0.5200(3) 0.3470(4) 0.0438(10) Uani 1 1 d . .
H24A H 0.5622 0.5751 0.3172 0.053 Uiso 1 1 calc R U
C25 C 0.2710(3) 0.1673(3) 0.5581(3) 0.0324(8) Uani 1 1 d . .
C26 C 0.1366(3) 0.1529(3) 0.5776(3) 0.0315(8) Uani 1 1 d . .
C27 C 0.0835(4) 0.0978(3) 0.6349(3) 0.0425(9) Uani 1 1 d . .
H27A H 0.1316 0.0624 0.6742 0.051 Uiso 1 1 calc R U
C28 C -0.0536(4) 0.0988(3) 0.6297(3) 0.0448(10) Uani 1 1 d . .
H28A H -0.1054 0.0636 0.6644 0.054 Uiso 1 1 calc R U
C29 C -0.1004(4) 0.1564(3) 0.5691(3) 0.0327(8) Uani 1 1 d . .
C30 C -0.2392(4) 0.1776(3) 0.5436(3) 0.0331(8) Uani 1 1 d . .
C31 C 0.9374(6) 0.2432(5) 0.2474(5) 0.085(2) Uani 1 1 d . .
C32 C 0.9130(8) 0.3397(6) 0.3122(6) 0.108(2) Uani 1 1 d . .
H32A H 0.9944 0.4068 0.3323 0.162 Uiso 1 1 calc R U
H32B H 0.8243 0.3431 0.2672 0.162 Uiso 1 1 calc R U
H32C H 0.9055 0.3285 0.3769 0.162 Uiso 1 1 calc R U
C33 C 0.8657(8) 0.0594(5) 0.1507(6) 0.101(2) Uani 1 1 d . .
H33A H 0.7850 -0.0081 0.1306 0.152 Uiso 1 1 calc R U
H33B H 0.8712 0.0719 0.0860 0.152 Uiso 1 1 calc R U
H33C H 0.9553 0.0559 0.1940 0.152 Uiso 1 1 calc R U
C34 C 0.7060(6) 0.1245(7) 0.2319(6) 0.135(3) Uani 1 1 d . .
H34A H 0.6480 0.0474 0.2002 0.202 Uiso 1 1 calc R U
H34B H 0.7305 0.1484 0.3089 0.202 Uiso 1 1 calc R U
H34C H 0.6511 0.1622 0.1982 0.202 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'
Cd Cd -0.8075 1.2024 '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 Cd1 O3 141.90(10) . 1_655
O1 Cd1 N1 86.95(10) . .
O3 Cd1 N1 94.09(10) 1_655 .
O1 Cd1 N4 84.34(9) . .
O3 Cd1 N4 133.53(9) 1_655 .
N1 Cd1 N4 92.49(11) . .
O1 Cd1 O7 88.63(9) . 2_756
O3 Cd1 O7 90.09(9) 1_655 2_756
N1 Cd1 O7 175.44(9) . 2_756
N4 Cd1 O7 85.92(10) . 2_756
O1 Cd1 O4 164.11(10) . .
O3 Cd1 O4 53.92(9) 1_655 .
N1 Cd1 O4 90.55(11) . .
N4 Cd1 O4 80.09(10) . .
O7 Cd1 O4 93.39(10) 2_756 .
O1 Cd1 O2 53.84(9) . .
O3 Cd1 O2 89.03(9) 1_655 .
N1 Cd1 O2 102.39(10) . .
N4 Cd1 O2 133.96(9) . .
O7 Cd1 O2 75.83(9) 2_756 .
O4 Cd1 O2 141.79(9) . .
O1 Cd1 C30 168.77(10) . 1_655
O3 Cd1 C30 26.98(10) 1_655 1_655
N1 Cd1 C30 92.13(10) . 1_655
N4 Cd1 C30 106.89(11) . 1_655
O7 Cd1 C30 92.42(10) 2_756 1_655
O4 Cd1 C30 26.95(10) . 1_655
O2 Cd1 C30 115.66(10) . 1_655
O1 Cd1 C25 26.87(10) . .
O3 Cd1 C25 115.70(10) 1_655 .
N1 Cd1 C25 95.49(10) . .
N4 Cd1 C25 109.33(10) . .
O7 Cd1 C25 81.03(10) 2_756 .
O4 Cd1 C25 168.50(10) . .
O2 Cd1 C25 26.98(9) . .
C30 Cd1 C25 142.55(11) 1_655 .
C29 S1 C26 91.76(17) . .
C25 O1 Cd1 96.9(2) . .
C5 N1 C1 117.5(3) . .
C5 N1 Cd1 121.1(3) . .
C1 N1 Cd1 121.3(2) . .
N1 C1 C2 123.2(3) . .
C6 N2 C2 123.1(3) . .
C1 C2 C3 119.0(4) . .
C1 C2 N2 118.5(3) . .
C3 C2 N2 122.5(4) . .
C25 O2 Cd1 86.0(2) . .
C30 O3 Cd1 94.7(2) . 1_455
C19 N3 C20 125.2(3) 1_465 .
C2 C3 C4 118.0(4) . .
C30 O4 Cd1 86.5(2) 1_655 .
C21 N4 C22 118.3(3) . .
C21 N4 Cd1 121.3(2) . .
C22 N4 Cd1 120.4(2) . .
C5 C4 C3 119.5(4) . .
N1 C5 C4 122.7(4) . .
C31 N5 C33 118.9(6) . .
C31 N5 C34 121.8(7) . .
C33 N5 C34 119.2(6) . .
C13 O6 C10 119.4(3) . .
O5 C6 N2 122.3(4) . .
O5 C6 C7 120.3(4) . .
N2 C6 C7 117.4(4) . .
C19 O7 Cd1 133.8(2) . 2_756
C8 C7 C12 119.2(4) . .
C8 C7 C6 124.2(4) . .
C12 C7 C6 116.5(4) . .
C7 C8 C9 120.2(4) . .
C10 C9 C8 119.6(4) . .
C11 C10 C9 121.3(4) . .
C11 C10 O6 117.0(4) . .
C9 C10 O6 121.5(4) . .
C10 C11 C12 118.7(5) . .
C11 C12 C7 120.9(5) . .
C14 C13 C18 120.9(4) . .
C14 C13 O6 122.8(4) . .
C18 C13 O6 116.2(4) . .
C13 C14 C15 119.5(4) . .
C14 C15 C16 120.9(4) . .
C17 C16 C15 118.4(3) . .
C17 C16 C19 124.2(3) . .
C15 C16 C19 117.3(3) . .
C16 C17 C18 120.8(4) . .
C13 C18 C17 119.5(4) . .
O7 C19 N3 122.0(3) . 1_645
O7 C19 C16 120.8(3) . .
N3 C19 C16 117.1(3) 1_645 .
C24 C20 C21 117.6(3) . .
C24 C20 N3 123.8(3) . .
C21 C20 N3 118.5(3) . .
N4 C21 C20 123.3(3) . .
N4 C22 C23 122.3(3) . .
C24 C23 C22 119.3(4) . .
C23 C24 C20 119.3(4) . .
O2 C25 O1 123.2(3) . .
O2 C25 C26 120.1(3) . .
O1 C25 C26 116.6(3) . .
O2 C25 Cd1 67.03(18) . .
O1 C25 Cd1 56.21(17) . .
C26 C25 Cd1 172.6(3) . .
C27 C26 C25 130.1(3) . .
C27 C26 S1 111.1(2) . .
C25 C26 S1 118.7(3) . .
C26 C27 C28 113.2(3) . .
C29 C28 C27 112.5(3) . .
C28 C29 C30 129.1(3) . .
C28 C29 S1 111.4(3) . .
C30 C29 S1 119.5(3) . .
O4 C30 O3 124.9(3) 1_455 .
O4 C30 C29 116.6(3) 1_455 .
O3 C30 C29 118.5(3) . .
O4 C30 Cd1 66.60(19) 1_455 1_455
O3 C30 Cd1 58.31(18) . 1_455
C29 C30 Cd1 176.5(3) . 1_455
N5 C31 O8 121.6(7) . .
N5 C31 C32 119.5(6) . .
O8 C31 C32 118.8(5) . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Cd1 O1 2.302(2) .
Cd1 O3 2.306(2) 1_655
Cd1 N1 2.339(3) .
Cd1 N4 2.388(3) .
Cd1 O7 2.442(3) 2_756
Cd1 O4 2.484(3) .
Cd1 O2 2.538(3) .
Cd1 C30 2.701(3) 1_655
Cd1 C25 2.750(3) .
S1 C29 1.713(3) .
S1 C26 1.720(3) .
O1 C25 1.252(4) .
N1 C5 1.337(5) .
N1 C1 1.343(4) .
C1 C2 1.373(5) .
N2 C6 1.352(5) .
N2 C2 1.416(4) .
C2 C3 1.377(5) .
O2 C25 1.251(4) .
O3 C30 1.230(4) .
O3 Cd1 2.306(2) 1_455
N3 C19 1.351(4) 1_465
N3 C20 1.412(4) .
C3 C4 1.394(6) .
O4 C30 1.227(5) 1_655
N4 C21 1.334(4) .
N4 C22 1.335(4) .
C4 C5 1.368(6) .
O5 C6 1.219(5) .
N5 C31 1.245(7) .
N5 C33 1.459(8) .
N5 C34 1.495(7) .
O6 C13 1.380(4) .
O6 C10 1.388(5) .
C6 C7 1.499(5) .
O7 C19 1.237(4) .
O7 Cd1 2.442(3) 2_756
C7 C8 1.361(6) .
C7 C12 1.384(6) .
O8 C31 1.267(6) .
C8 C9 1.390(5) .
C9 C10 1.365(6) .
C10 C11 1.360(7) .
C11 C12 1.382(6) .
C13 C14 1.370(6) .
C13 C18 1.377(6) .
C14 C15 1.375(5) .
C15 C16 1.397(5) .
C16 C17 1.381(5) .
C16 C19 1.485(5) .
C17 C18 1.381(5) .
C19 N3 1.351(4) 1_645
C20 C24 1.388(5) .
C20 C21 1.391(5) .
C22 C23 1.381(5) .
C23 C24 1.376(5) .
C25 C26 1.482(4) .
C26 C27 1.340(5) .
C27 C28 1.421(5) .
C28 C29 1.347(5) .
C29 C30 1.513(5) .
C30 O4 1.227(5) 1_455
C30 Cd1 2.701(3) 1_455
C31 C32 1.561(9) .
