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#$Date: 2016-03-26 18:21:14 +0200 (Sat, 26 Mar 2016) $
#$Revision: 180423 $
#$URL: svn://www.crystallography.net/cod/cif/7/20/92/7209232.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_7209232
loop_
_publ_author_name
'Wang, Xiuli'
'Huang, Jingjing'
'Liu, Lianli'
'Liu, Guocheng'
'Lin, Hongyan'
'Zhang, Juwen'
'Chen, Naili'
'Qu, Yun'
_publ_section_title
;
 Assembly of Zn/Cd coordination polymers containing helixes or
 polycatenane structures tuned by the tri-pyridyl--bis-amide ligands with
 different spacer: syntheses, structures, photoluminescent and
 photocatalytic properties
;
_journal_issue                   10
_journal_name_full               CrystEngComm
_journal_page_first              1960
_journal_paper_doi               10.1039/c2ce26892b
_journal_volume                  15
_journal_year                    2013
_chemical_formula_sum            'C25 H17 Cd N5 O6'
_chemical_formula_weight         595.84
_chemical_name_systematic
;
?
;
_space_group_IT_number           14
_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                 93.2610(10)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   11.1167(6)
_cell_length_b                   14.3657(7)
_cell_length_c                   15.1482(8)
_cell_measurement_temperature    293(2)
_cell_volume                     2415.2(2)
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full 0.967
_diffrn_measured_fraction_theta_max 0.967
_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  0.0188
_diffrn_reflns_av_sigmaI/netI    0.0238
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_k_max       19
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_l_max       20
_diffrn_reflns_limit_l_min       -18
_diffrn_reflns_number            15306
_diffrn_reflns_theta_full        28.26
_diffrn_reflns_theta_max         28.26
_diffrn_reflns_theta_min         1.96
_exptl_absorpt_coefficient_mu    0.956
_exptl_absorpt_correction_T_max  0.669
_exptl_absorpt_correction_T_min  0.644
_exptl_absorpt_correction_type   multi-scan
_exptl_crystal_density_diffrn    1.639
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             1192
_exptl_crystal_size_max          0.47
_exptl_crystal_size_mid          0.45
_exptl_crystal_size_min          0.42
_refine_diff_density_max         0.715
_refine_diff_density_min         -0.302
_refine_diff_density_rms         0.066
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.002
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     334
_refine_ls_number_reflns         5783
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.002
_refine_ls_R_factor_all          0.0339
_refine_ls_R_factor_gt           0.0260
_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)+(0.0357P)²+1.4618P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0650
_refine_ls_wR_factor_ref         0.0691
_reflns_number_gt                4914
_reflns_number_total             5980
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            c2ce26892b.txt
_cod_data_source_block           4
_cod_original_sg_symbol_H-M      'P 21/n'
_cod_database_code               7209232
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
Cd1 Cd 0.307167(13) 0.290743(10) 0.789792(9) 0.02409(6) Uani 1 1 d .
O1 O 0.45937(14) 0.21043(11) 0.86585(12) 0.0381(4) Uani 1 1 d .
N1 N 0.17678(16) 0.22284(13) 0.68194(13) 0.0284(4) Uani 1 1 d .
C1 C 0.39324(18) 0.14523(15) 0.88940(13) 0.0266(4) Uani 1 1 d .
O2 O 0.28234(13) 0.14255(11) 0.86708(11) 0.0340(4) Uani 1 1 d .
N2 N 0.43400(17) 0.42288(14) 0.78949(13) 0.0353(4) Uani 1 1 d .
C2 C 0.44788(19) 0.06959(15) 0.94647(15) 0.0298(5) Uani 1 1 d .
N3 N 0.47046(16) 0.60332(14) 0.62370(12) 0.0320(4) Uani 1 1 d .
H3B H 0.4007 0.6294 0.6209 0.038 Uiso 1 1 calc R
O3 O 0.14961(15) 0.39105(14) 0.81621(11) 0.0474(5) Uani 1 1 d .
C3 C 0.3775(2) -0.00112(17) 0.97812(17) 0.0391(6) Uani 1 1 d .
H3A H 0.2951 -0.0019 0.9636 0.047 Uiso 1 1 calc R
O4 O 0.25113(15) 0.35074(13) 0.93889(11) 0.0418(4) Uani 1 1 d .
N4 N 0.54574(17) 0.73143(15) 0.33677(13) 0.0355(4) Uani 1 1 d .
C4 C 0.4288(2) -0.07060(18) 1.03111(18) 0.0410(6) Uani 1 1 d .
H4A H 0.3809 -0.1180 1.0518 0.049 Uiso 1 1 calc R
N5 N 0.13958(16) 0.76760(15) 0.40554(12) 0.0328(4) Uani 1 1 d .
H5A H 0.1715 0.7720 0.4584 0.039 Uiso 1 1 calc R
O5 O 0.65030(18) 0.5964(2) 0.56310(16) 0.0969(11) Uani 1 1 d .
C5 C 0.16573(19) 0.39267(15) 0.89870(15) 0.0298(5) Uani 1 1 d .
C6 C 0.07963(19) 0.44865(15) 0.95107(15) 0.0290(4) Uani 1 1 d .
O6 O 0.17456(17) 0.72029(17) 0.26591(12) 0.0586(6) Uani 1 1 d .
C7 C -0.0165(2) 0.49490(19) 0.90895(16) 0.0423(6) Uani 1 1 d .
H7A H -0.0282 0.4919 0.8477 0.051 Uiso 1 1 calc R
C8 C -0.0955(2) 0.54562(19) 0.95761(16) 0.0401(6) Uani 1 1 d .
H8A H -0.1600 0.5763 0.9286 0.048 Uiso 1 1 calc R
C9 C 0.4122(2) 0.48724(16) 0.72686(15) 0.0324(5) Uani 1 1 d .
H9A H 0.3338 0.4941 0.7029 0.039 Uiso 1 1 calc R
C10 C 0.5462(2) 0.41549(17) 0.82585(15) 0.0369(5) Uani 1 1 d .
H10A H 0.5621 0.3708 0.8694 0.044 Uiso 1 1 calc R
C11 C 0.6387(2) 0.47174(18) 0.80112(16) 0.0394(6) Uani 1 1 d .
H11A H 0.7152 0.4656 0.8286 0.047 Uiso 1 1 calc R
C12 C 0.6175(2) 0.53727(18) 0.73526(16) 0.0387(5) Uani 1 1 d .
H12A H 0.6791 0.5757 0.7176 0.046 Uiso 1 1 calc R
C13 C 0.5014(2) 0.54416(16) 0.69602(14) 0.0299(5) Uani 1 1 d .
C14 C 0.5455(2) 0.6207(2) 0.55888(17) 0.0426(6) Uani 1 1 d .
C15 C 0.49476(19) 0.66869(17) 0.47703(15) 0.0308(5) Uani 1 1 d .
C16 C 0.5766(2) 0.69521(17) 0.41624(15) 0.0352(5) Uani 1 1 d .
H16A H 0.6582 0.6874 0.4316 0.042 Uiso 1 1 calc R
C17 C 0.37296(19) 0.68267(16) 0.45498(14) 0.0303(5) Uani 1 1 d .
H17A H 0.3151 0.6669 0.4944 0.036 Uiso 1 1 calc R
C18 C 0.4281(2) 0.74321(18) 0.31608(15) 0.0330(5) Uani 1 1 d .
H18A H 0.4048 0.7678 0.2609 0.040 Uiso 1 1 calc R
C19 C 0.33935(19) 0.72058(16) 0.37295(14) 0.0292(5) Uani 1 1 d .
C20 C 0.2103(2) 0.73538(18) 0.34182(15) 0.0342(5) Uani 1 1 d .
C21 C 0.2150(2) 0.14974(17) 0.63630(16) 0.0346(5) Uani 1 1 d .
H21A H 0.2937 0.1291 0.6473 0.042 Uiso 1 1 calc R
C22 C 0.06186(19) 0.25054(16) 0.66859(15) 0.0289(4) Uani 1 1 d .
H22A H 0.0347 0.3010 0.7003 0.035 Uiso 1 1 calc R
C23 C 0.1423(2) 0.10397(18) 0.57371(17) 0.0394(6) Uani 1 1 d .
H23A H 0.1723 0.0548 0.5416 0.047 Uiso 1 1 calc R
C24 C -0.01777(18) 0.20557(16) 0.60837(14) 0.0280(4) Uani 1 1 d .
C25 C 0.0238(2) 0.13249(17) 0.55940(15) 0.0346(5) Uani 1 1 d .
H25A H -0.0270 0.1028 0.5174 0.041 Uiso 1 1 calc R
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 O3 139.95(6) . .
O1 Cd1 N1 123.37(7) . .
O3 Cd1 N1 86.30(6) . .
O1 Cd1 N2 88.97(6) . .
O3 Cd1 N2 87.59(7) . .
N1 Cd1 N2 132.88(7) . .
O1 Cd1 O2 54.94(5) . .
O3 Cd1 O2 110.50(6) . .
N1 Cd1 O2 83.63(6) . .
N2 Cd1 O2 141.35(6) . .
O1 Cd1 O4 86.29(6) . .
O3 Cd1 O4 53.66(6) . .
N1 Cd1 O4 126.35(6) . .
N2 Cd1 O4 84.57(7) . .
O2 Cd1 O4 80.18(6) . .
O1 Cd1 N4 80.39(6) . 3_666
O3 Cd1 N4 135.51(7) . 3_666
N1 Cd1 N4 79.92(6) . 3_666
N2 Cd1 N4 72.42(7) . 3_666
O2 Cd1 N4 109.70(6) . 3_666
O4 Cd1 N4 153.46(6) . 3_666
O1 Cd1 C1 27.35(6) . .
O3 Cd1 C1 128.81(7) . .
N1 Cd1 C1 104.59(7) . .
N2 Cd1 C1 115.28(7) . .
O2 Cd1 C1 27.59(5) . .
O4 Cd1 C1 82.14(6) . .
N4 Cd1 C1 95.65(6) 3_666 .
C1 O1 Cd1 95.20(13) . .
C21 N1 C22 118.8(2) . .
C21 N1 Cd1 119.09(14) . .
C22 N1 Cd1 121.95(15) . .
O1 C1 O2 121.77(19) . .
O1 C1 C2 118.77(19) . .
O2 C1 C2 119.45(19) . .
O1 C1 Cd1 57.45(11) . .
O2 C1 Cd1 64.33(11) . .
C2 C1 Cd1 175.90(16) . .
C1 O2 Cd1 88.08(12) . .
C9 N2 C10 118.3(2) . .
C9 N2 Cd1 118.20(16) . .
C10 N2 Cd1 118.50(16) . .
C3 C2 C4 119.4(2) . 3_657
C3 C2 C1 120.95(19) . .
C4 C2 C1 119.66(19) 3_657 .
C14 N3 C13 122.88(19) . .
C5 O3 Cd1 96.72(14) . .
C4 C3 C2 120.5(2) . .
C5 O4 Cd1 87.03(13) . .
C18 N4 C16 117.22(19) . .
C18 N4 Cd1 119.23(15) . 3_666
C16 N4 Cd1 118.29(15) . 3_666
C3 C4 C2 120.1(2) . 3_657
C20 N5 C24 125.10(19) . 3_566
O3 C5 O4 122.5(2) . .
O3 C5 C6 118.4(2) . .
O4 C5 C6 119.1(2) . .
C7 C6 C8 118.8(2) . 3_567
C7 C6 C5 120.7(2) . .
C8 C6 C5 120.5(2) 3_567 .
C6 C7 C8 120.2(2) . .
C7 C8 C6 120.9(2) . 3_567
N2 C9 C13 122.9(2) . .
N2 C10 C11 122.3(2) . .
C10 C11 C12 119.8(2) . .
C11 C12 C13 118.1(2) . .
C9 C13 C12 118.5(2) . .
C9 C13 N3 118.0(2) . .
C12 C13 N3 123.5(2) . .
O5 C14 N3 122.7(2) . .
O5 C14 C15 119.4(2) . .
N3 C14 C15 117.90(19) . .
C16 C15 C17 117.9(2) . .
C16 C15 C14 116.45(19) . .
C17 C15 C14 125.5(2) . .
N4 C16 C15 124.1(2) . .
C19 C17 C15 118.7(2) . .
N4 C18 C19 123.1(2) . .
C18 C19 C17 118.9(2) . .
C18 C19 C20 118.3(2) . .
C17 C19 C20 122.8(2) . .
O6 C20 N5 124.2(2) . .
O6 C20 C19 121.9(2) . .
N5 C20 C19 113.97(19) . .
N1 C21 C23 122.6(2) . .
N1 C22 C24 121.7(2) . .
C21 C23 C25 118.8(2) . .
C25 C24 C22 119.0(2) . .
C25 C24 N5 118.4(2) . 3_566
C22 C24 N5 122.6(2) . 3_566
C24 C25 C23 119.0(2) . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Cd1 O1 2.3021(16) .
Cd1 O3 2.3204(17) .
Cd1 N1 2.3350(19) .
Cd1 N2 2.365(2) .
Cd1 O2 2.4528(16) .
Cd1 O4 2.5283(17) .
Cd1 N4 2.6091(19) 3_666
Cd1 C1 2.720(2) .
O1 C1 1.255(3) .
N1 C21 1.340(3) .
N1 C22 1.342(3) .
C1 O2 1.260(2) .
C1 C2 1.496(3) .
N2 C9 1.337(3) .
N2 C10 1.338(3) .
C2 C3 1.384(3) .
C2 C4 1.394(3) 3_657
N3 C14 1.348(3) .
N3 C13 1.413(3) .
O3 C5 1.252(3) .
C3 C4 1.383(3) .
O4 C5 1.253(3) .
N4 C18 1.338(3) .
N4 C16 1.338(3) .
N4 Cd1 2.6091(19) 3_666
C4 C2 1.394(3) 3_657
N5 C20 1.360(3) .
N5 C24 1.412(3) 3_566
O5 C14 1.214(3) .
C5 C6 1.510(3) .
C6 C7 1.383(3) .
C6 C8 1.387(3) 3_567
O6 C20 1.214(3) .
C7 C8 1.385(3) .
C8 C6 1.387(3) 3_567
C9 C13 1.386(3) .
C10 C11 1.377(3) .
C11 C12 1.382(3) .
C12 C13 1.394(3) .
C14 C15 1.500(3) .
C15 C16 1.385(3) .
C15 C17 1.391(3) .
C17 C19 1.388(3) .
C18 C19 1.385(3) .
C19 C20 1.500(3) .
C21 C23 1.377(3) .
C22 C24 1.393(3) .
C23 C25 1.385(3) .
C24 C25 1.380(3) .
C24 N5 1.412(3) 3_566
