#------------------------------------------------------------------------------
#$Date: 2016-09-01 10:04:44 +0300 (Thu, 01 Sep 2016) $
#$Revision: 186119 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/22/64/7226432.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_7226432
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            'C32 H25 Cd N5 O11'
_chemical_formula_weight         767.97
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_Hall           '-P 2yn'
_space_group_name_H-M_alt        'P 1 21/n 1'
_symmetry_space_group_name_Hall  '-P 2yn'
_symmetry_space_group_name_H-M   'P 1 21/n 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                90
_cell_angle_beta                 110.9170(10)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   10.3766(4)
_cell_length_b                   24.7578(10)
_cell_length_c                   12.8736(5)
_cell_measurement_reflns_used    6190
_cell_measurement_temperature    296(2)
_cell_measurement_theta_max      0.932
_cell_measurement_theta_min      0.911
_cell_volume                     3089.3(2)
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2014)'
_diffrn_ambient_temperature      296(2)
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measurement_device_type  'CCD area detector'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0332
_diffrn_reflns_av_unetI/netI     0.0406
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 0.998
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_k_max       32
_diffrn_reflns_limit_k_min       -32
_diffrn_reflns_limit_l_max       14
_diffrn_reflns_limit_l_min       -17
_diffrn_reflns_number            22513
_diffrn_reflns_point_group_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 0.998
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         28.216
_diffrn_reflns_theta_min         1.645
_exptl_absorpt_coefficient_mu    0.779
_exptl_absorpt_correction_type   multi-scan
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.651
_exptl_crystal_description       block
_exptl_crystal_F_000             1552
_exptl_crystal_size_max          0.140
_exptl_crystal_size_mid          0.100
_exptl_crystal_size_min          0.090
_exptl_transmission_factor_max   0.933
_exptl_transmission_factor_min   0.899
_refine_diff_density_max         0.775
_refine_diff_density_min         -0.530
_refine_diff_density_rms         0.067
_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     442
_refine_ls_number_reflns         7593
_refine_ls_number_restraints     1
_refine_ls_restrained_S_all      21.748
_refine_ls_R_factor_all          0.0536
_refine_ls_R_factor_gt           0.0335
_refine_ls_shift/su_max          0.003
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[σ²(Fo²)+(0.0374P)²+0.7609P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0712
_refine_ls_wR_factor_ref         0.0785
_reflns_Friedel_coverage         0.000
_reflns_number_gt                5849
_reflns_number_total             7593
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            c6ra18428f2.cif
_cod_data_source_block           1
_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               7226432
_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   0.899
_shelx_estimated_absorpt_t_max   0.933
loop_
_space_group_symop_operation_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_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
Cd1 Cd 0.08692(2) 0.55913(2) 0.85519(2) 0.02756(6) Uani 1 1 d . .
O1 O 0.26010(17) 0.60938(7) 0.85153(16) 0.0393(4) Uani 1 1 d . .
C1 C 0.3553(2) 0.58831(10) 0.8259(2) 0.0286(5) Uani 1 1 d . .
O1W O 0.23239(19) 0.53400(8) 1.03115(15) 0.0493(5) Uani 1 1 d . .
H1WA H 0.3186 0.5319 1.0676 0.059 Uiso 1 1 d R U
H1WB H 0.1920 0.5129 1.0618 0.059 Uiso 1 1 d R U
N1 N -0.0427(2) 0.56916(9) 0.66296(18) 0.0376(5) Uani 1 1 d . .
O2 O 0.34646(19) 0.54408(7) 0.77717(16) 0.0412(5) Uani 1 1 d . .
C2 C 0.4873(2) 0.62092(9) 0.85711(19) 0.0262(5) Uani 1 1 d . .
N2 N -0.2971(2) 0.47578(9) 0.47792(17) 0.0356(5) Uani 1 1 d . .
H2A H -0.3130 0.4642 0.4115 0.043 Uiso 1 1 calc R U
O2W O 0.4894(2) 0.54716(7) 1.20845(16) 0.0433(5) Uani 1 1 d . .
H2WA H 0.5167 0.5613 1.2729 0.052 Uiso 1 1 d DR U
H2WB H 0.5401 0.5198 1.2110 0.052 Uiso 1 1 d R U
O3 O -0.13378(17) 0.55031(7) 0.88154(15) 0.0345(4) Uani 1 1 d . .
N3 N -1.1831(2) 0.14018(8) 0.31828(19) 0.0381(5) Uani 1 1 d . .
H3B H -1.1171 0.1180 0.3239 0.046 Uiso 1 1 calc DR U
C3 C 0.4848(2) 0.67558(10) 0.88132(19) 0.0296(5) Uani 1 1 d . .
H3A H 0.4041 0.6920 0.8813 0.036 Uiso 1 1 calc R U
O4 O 0.96319(16) 0.63034(7) 0.89532(15) 0.0368(4) Uani 1 1 d . .
N4 N -1.4201(2) 0.03499(9) 0.33422(17) 0.0334(5) Uani 1 1 d . .
C4 C 0.6049(2) 0.70477(9) 0.9053(2) 0.0301(5) Uani 1 1 d . .
N5 N 0.5992(3) 0.76336(9) 0.9228(2) 0.0436(6) Uani 1 1 d . .
O5 O 0.6848(2) 0.79150(8) 0.9035(2) 0.0688(7) Uani 1 1 d . .
C5 C 0.7284(2) 0.68211(10) 0.90958(19) 0.0292(5) Uani 1 1 d . .
H5A H 0.8077 0.7030 0.9265 0.035 Uiso 1 1 calc R U
C6 C 0.7310(2) 0.62732(9) 0.88791(18) 0.0260(5) Uani 1 1 d . .
O6 O 0.5083(3) 0.78077(9) 0.9527(2) 0.0686(7) Uani 1 1 d . .
O7 O -0.3741(2) 0.47035(8) 0.62180(16) 0.0456(5) Uani 1 1 d . .
C7 C 0.6095(2) 0.59767(10) 0.85976(19) 0.0269(5) Uani 1 1 d . .
H7A H 0.6105 0.5613 0.8423 0.032 Uiso 1 1 calc R U
O8 O -0.6046(2) 0.24877(8) 0.3824(2) 0.0546(6) Uani 1 1 d . .
C8 C 0.8626(2) 0.60116(10) 0.88951(19) 0.0270(5) Uani 1 1 d . .
O9 O -1.2422(2) 0.22884(8) 0.2959(2) 0.0633(6) Uani 1 1 d . .
C9 C -0.0009(3) 0.59482(11) 0.5905(2) 0.0417(6) Uani 1 1 d . .
H9A H 0.0676 0.6210 0.6162 0.050 Uiso 1 1 calc R U
C10 C -0.0551(3) 0.58407(13) 0.4790(2) 0.0516(8) Uani 1 1 d . .
H10A H -0.0257 0.6032 0.4294 0.062 Uiso 1 1 calc R U
C11 C -0.1547(3) 0.54409(12) 0.4412(2) 0.0437(7) Uani 1 1 d . .
H11A H -0.1899 0.5351 0.3661 0.052 Uiso 1 1 calc R U
C12 C -0.2009(2) 0.51802(10) 0.5149(2) 0.0310(5) Uani 1 1 d . .
C13 C -0.1441(3) 0.53284(12) 0.6256(2) 0.0395(6) Uani 1 1 d . .
H13A H -0.1778 0.5169 0.6761 0.047 Uiso 1 1 calc R U
C14 C -0.3679(3) 0.45129(10) 0.5361(2) 0.0345(6) Uani 1 1 d . .
C15 C -0.4350(3) 0.39908(10) 0.4897(2) 0.0339(6) Uani 1 1 d . .
C16 C -0.3842(3) 0.36563(10) 0.4274(2) 0.0355(6) Uani 1 1 d . .
H16A H -0.3091 0.3768 0.4095 0.043 Uiso 1 1 calc R U
C17 C -0.4430(3) 0.31584(11) 0.3914(2) 0.0367(6) Uani 1 1 d . .
H17A H -0.4079 0.2934 0.3499 0.044 Uiso 1 1 calc R U
C18 C -0.5547(3) 0.29992(10) 0.4179(2) 0.0390(6) Uani 1 1 d . .
C19 C -0.6061(3) 0.33217(12) 0.4812(3) 0.0516(8) Uani 1 1 d . .
H19A H -0.6810 0.3208 0.4991 0.062 Uiso 1 1 calc R U
C20 C -0.5454(3) 0.38141(12) 0.5176(3) 0.0459(7) Uani 1 1 d . .
H20A H -0.5787 0.4031 0.5614 0.055 Uiso 1 1 calc R U
C21 C -0.7405(3) 0.23700(11) 0.3661(2) 0.0392(6) Uani 1 1 d . .
C22 C -0.8480(3) 0.26914(11) 0.3009(3) 0.0476(7) Uani 1 1 d . .
H22A H -0.8297 0.3008 0.2697 0.057 Uiso 1 1 calc R U
C23 C -0.9818(3) 0.25419(11) 0.2824(2) 0.0428(7) Uani 1 1 d . .
H23A H -1.0542 0.2761 0.2399 0.051 Uiso 1 1 calc R U
C24 C -1.0094(3) 0.20610(10) 0.3271(2) 0.0353(6) Uani 1 1 d . .
C25 C -0.9001(3) 0.17434(10) 0.3917(2) 0.0354(6) Uani 1 1 d . .
H25A H -0.9180 0.1422 0.4215 0.043 Uiso 1 1 calc R U
C26 C -0.7655(3) 0.18954(10) 0.4126(2) 0.0379(6) Uani 1 1 d . .
H26A H -0.6927 0.1683 0.4571 0.045 Uiso 1 1 calc R U
C27 C -1.1556(3) 0.19357(10) 0.3109(2) 0.0385(6) Uani 1 1 d . .
C28 C -1.3071(3) 0.11744(10) 0.3176(2) 0.0315(5) Uani 1 1 d . .
C29 C -1.3081(2) 0.06211(10) 0.3361(2) 0.0298(5) Uani 1 1 d . .
H29A H -1.2264 0.0430 0.3505 0.036 Uiso 1 1 calc R U
C30 C -1.5370(3) 0.06335(11) 0.3162(2) 0.0407(6) Uani 1 1 d . .
H30A H -1.6157 0.0452 0.3157 0.049 Uiso 1 1 calc R U
C31 C -1.5440(3) 0.11804(11) 0.2986(2) 0.0423(7) Uani 1 1 d . .
H31A H -1.6265 0.1363 0.2863 0.051 Uiso 1 1 calc R U
C32 C -1.4287(3) 0.14604(11) 0.2990(2) 0.0402(6) Uani 1 1 d . .
H32A H -1.4323 0.1831 0.2872 0.048 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'
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 O1W 85.45(7) . .
O1 Cd1 N4 123.48(7) . 4_766
O1W Cd1 N4 80.10(7) . 4_766
O1 Cd1 O4 95.46(6) . 1_455
O1W Cd1 O4 101.75(7) . 1_455
N4 Cd1 O4 140.90(7) 4_766 1_455
O1 Cd1 N1 94.69(7) . .
O1W Cd1 N1 168.20(8) . .
N4 Cd1 N1 90.07(7) 4_766 .
O4 Cd1 N1 89.99(7) 1_455 .
O1 Cd1 O3 150.15(6) . .
O1W Cd1 O3 99.00(7) . .
N4 Cd1 O3 86.28(6) 4_766 .
O4 Cd1 O3 54.69(6) 1_455 .
N1 Cd1 O3 86.76(7) . .
O1 Cd1 C8 122.61(7) . 1_455
O1W Cd1 C8 103.91(7) . 1_455
N4 Cd1 C8 113.89(7) 4_766 1_455
O4 Cd1 C8 27.23(6) 1_455 1_455
N1 Cd1 C8 85.98(7) . 1_455
O3 Cd1 C8 27.63(6) . 1_455
C1 O1 Cd1 119.61(16) . .
O2 C1 O1 124.7(2) . .
O2 C1 C2 119.9(2) . .
O1 C1 C2 115.4(2) . .
C9 N1 C13 118.9(2) . .
C9 N1 Cd1 125.40(18) . .
C13 N1 Cd1 112.69(17) . .
C7 C2 C3 119.4(2) . .
C7 C2 C1 121.3(2) . .
C3 C2 C1 119.4(2) . .
C14 N2 C12 126.9(2) . .
C8 O3 Cd1 88.80(14) 1_455 .
C27 N3 C28 127.1(2) . .
C4 C3 C2 118.2(2) . .
C8 O4 Cd1 93.65(14) . 1_655
C29 N4 C30 117.7(2) . .
C29 N4 Cd1 120.47(16) . 4_465
C30 N4 Cd1 121.76(17) . 4_465
C3 C4 C5 123.2(2) . .
C3 C4 N5 118.0(2) . .
C5 C4 N5 118.8(2) . .
O6 N5 O5 124.3(2) . .
O6 N5 C4 118.3(2) . .
O5 N5 C4 117.3(2) . .
C4 C5 C6 118.3(2) . .
C5 C6 C7 119.2(2) . .
C5 C6 C8 120.1(2) . .
C7 C6 C8 120.7(2) . .
C2 C7 C6 121.7(2) . .
C21 O8 C18 119.0(2) . .
O4 C8 O3 122.1(2) . 1_655
O4 C8 C6 119.1(2) . .
O3 C8 C6 118.7(2) 1_655 .
O4 C8 Cd1 59.13(12) . 1_655
O3 C8 Cd1 63.57(12) 1_655 1_655
C6 C8 Cd1 170.16(16) . 1_655
N1 C9 C10 122.1(3) . .
C9 C10 C11 118.8(3) . .
C12 C11 C10 119.6(3) . .
C11 C12 C13 117.6(2) . .
C11 C12 N2 119.8(2) . .
C13 C12 N2 122.4(2) . .
N1 C13 C12 122.7(2) . .
O7 C14 N2 122.4(2) . .
O7 C14 C15 122.0(2) . .
N2 C14 C15 115.6(2) . .
C16 C15 C20 118.8(2) . .
C16 C15 C14 122.2(2) . .
C20 C15 C14 118.7(2) . .
C17 C16 C15 121.0(2) . .
C18 C17 C16 118.9(3) . .
C17 C18 C19 121.2(2) . .
C17 C18 O8 115.4(2) . .
C19 C18 O8 123.2(2) . .
C20 C19 C18 119.3(3) . .
C19 C20 C15 120.7(3) . .
O8 C21 C22 121.9(2) . .
O8 C21 C26 116.9(3) . .
C22 C21 C26 121.1(3) . .
C23 C22 C21 119.8(3) . .
C22 C23 C24 120.1(3) . .
C25 C24 C23 119.1(2) . .
C25 C24 C27 122.7(2) . .
C23 C24 C27 118.0(2) . .
C26 C25 C24 121.2(2) . .
C25 C26 C21 118.7(3) . .
O9 C27 N3 123.0(3) . .
O9 C27 C24 122.0(2) . .
N3 C27 C24 114.9(2) . .
C29 C28 C32 118.0(2) . .
C29 C28 N3 117.2(2) . .
C32 C28 N3 124.8(2) . .
N4 C29 C28 123.5(2) . .
N4 C30 C31 122.3(3) . .
C30 C31 C32 120.0(3) . .
C31 C32 C28 118.5(2) . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Cd1 O1 2.2000(17) .
Cd1 O1W 2.3141(17) .
Cd1 N4 2.344(2) 4_766
Cd1 O4 2.3446(17) 1_455
Cd1 N1 2.370(2) .
Cd1 O3 2.4418(17) .
Cd1 C8 2.726(2) 1_455
O1 C1 1.261(3) .
C1 O2 1.249(3) .
C1 C2 1.515(3) .
N1 C9 1.323(3) .
N1 C13 1.336(3) .
C2 C7 1.382(3) .
C2 C3 1.391(3) .
N2 C14 1.364(3) .
N2 C12 1.406(3) .
O3 C8 1.265(3) 1_455
N3 C27 1.363(3) .
N3 C28 1.402(3) .
C3 C4 1.377(3) .
O4 C8 1.250(3) .
O4 Cd1 2.3446(17) 1_655
N4 C29 1.335(3) .
N4 C30 1.348(3) .
N4 Cd1 2.344(2) 4_465
C4 C5 1.382(3) .
C4 N5 1.472(3) .
N5 O6 1.218(3) .
N5 O5 1.222(3) .
C5 C6 1.387(3) .
C6 C7 1.391(3) .
C6 C8 1.504(3) .
O7 C14 1.222(3) .
O8 C21 1.381(3) .
O8 C18 1.383(3) .
C8 O3 1.265(3) 1_655
C8 Cd1 2.726(2) 1_655
O9 C27 1.218(3) .
C9 C10 1.368(4) .
C10 C11 1.388(4) .
C11 C12 1.368(4) .
C12 C13 1.383(3) .
C14 C15 1.488(3) .
C15 C16 1.382(4) .
C15 C20 1.388(4) .
C16 C17 1.380(4) .
C17 C18 1.377(4) .
C18 C19 1.377(4) .
C19 C20 1.375(4) .
C21 C22 1.383(4) .
C21 C26 1.384(4) .
C22 C23 1.374(4) .
C23 C24 1.396(4) .
C24 C25 1.387(4) .
C24 C27 1.488(4) .
C25 C26 1.377(3) .
C28 C29 1.391(3) .
C28 C32 1.391(3) .
C30 C31 1.371(4) .
C31 C32 1.381(4) .
