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#$Date: 2016-02-16 03:10:39 +0200 (Tue, 16 Feb 2016) $
#$Revision: 176453 $
#$URL: svn://www.crystallography.net/cod/cif/7/20/70/7207021.cif $
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#
# 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_7207021
loop_
_publ_author_name
'Wang, Xiu-Li'
'Mu, Bao'
'Lin, Hong-Yan'
'Liu, Guo-Cheng'
'Tian, Ai-Xiang'
'Yang, Song'
_publ_section_title
;
 Assembly and property of four 2D layer-like coordination polymers with
 different structural features derived from bis(3-pyridylformyl)piperazine
 ligand and aromatic dicarboxylic acids with nitro group
;
_journal_issue                   3
_journal_name_full               CrystEngComm
_journal_page_first              1001
_journal_paper_doi               10.1039/c1ce05824j
_journal_volume                  14
_journal_year                    2012
_chemical_formula_moiety         'C24 H21 Cd N5 O9, H2 O'
_chemical_formula_sum            'C24 H23 Cd N5 O10'
_chemical_formula_weight         653.88
_chemical_name_systematic
;
?
;
_space_group_IT_number           4
_symmetry_space_group_name_Hall  'P 2yb'
_symmetry_space_group_name_H-M   'P 1 21 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                 101.5330(10)
_cell_angle_gamma                90.00
_cell_formula_units_Z            2
_cell_length_a                   11.5358(8)
_cell_length_b                   8.9425(6)
_cell_length_c                   12.8250(9)
_cell_measurement_temperature    296(2)
_cell_volume                     1296.30(15)
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      296(2)
_diffrn_measured_fraction_theta_full 0.994
_diffrn_measured_fraction_theta_max 0.994
_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  0.0166
_diffrn_reflns_av_sigmaI/netI    0.0273
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_k_max       10
_diffrn_reflns_limit_k_min       -10
_diffrn_reflns_limit_l_max       15
_diffrn_reflns_limit_l_min       -15
_diffrn_reflns_number            9439
_diffrn_reflns_theta_full        25.00
_diffrn_reflns_theta_max         25.00
_diffrn_reflns_theta_min         1.62
_exptl_absorpt_coefficient_mu    0.909
_exptl_absorpt_correction_T_max  0.797
_exptl_absorpt_correction_T_min  0.741
_exptl_absorpt_correction_type   empirical
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.673
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             658
_exptl_crystal_size_max          0.34
_exptl_crystal_size_mid          0.31
_exptl_crystal_size_min          0.25
_refine_diff_density_max         0.338
_refine_diff_density_min         -0.314
_refine_diff_density_rms         0.058
_refine_ls_abs_structure_details 'Flack H D (1983), Acta Cryst. A39, 876-881'
_refine_ls_abs_structure_Flack   0(10)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.097
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     373
_refine_ls_number_reflns         4382
_refine_ls_number_restraints     1
_refine_ls_restrained_S_all      1.097
_refine_ls_R_factor_all          0.0187
_refine_ls_R_factor_gt           0.0183
_refine_ls_shift/su_max          0.020
_refine_ls_shift/su_mean         0.001
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.0321P)²+0.2329P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0531
_refine_ls_wR_factor_ref         0.0536
_reflns_number_gt                4313
_reflns_number_total             4582
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            c1ce05824j.txt
_cod_data_source_block           complex4
_cod_original_sg_symbol_H-M      'P 21'
_cod_original_formula_sum        'C24 H23 Cd N5 O10 '
_cod_database_code               7207021
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, y+1/2, -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_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
Cd1 Cd 0.018616(11) 0.34062(3) 0.157886(10) 0.02490(6) Uani 1 1 d .
O1 O -0.09798(16) 0.2127(2) 0.00363(17) 0.0368(4) Uani 1 1 d .
O1W O -0.0623(2) 0.5520(3) 0.0779(2) 0.0475(6) Uani 1 1 d .
O2 O -0.17758(19) 0.2531(3) 0.14272(17) 0.0479(5) Uani 1 1 d .
O2W O 0.7992(2) -0.2267(3) 0.1295(2) 0.0480(5) Uani 1 1 d .
O3 O -0.16644(16) -0.1009(2) -0.05833(17) 0.0367(4) Uani 1 1 d .
O4 O 0.3880(2) 0.1687(3) 0.4847(2) 0.0445(6) Uani 1 1 d .
O5 O -0.4251(2) -0.1855(3) -0.2129(2) 0.0534(6) Uani 1 1 d .
O6 O -0.5605(3) -0.0439(4) -0.3022(2) 0.0750(8) Uani 1 1 d .
O7 O -0.21090(18) -0.0009(2) -0.21948(17) 0.0379(5) Uani 1 1 d .
O11 O 0.8842(2) -0.0760(4) 0.31503(18) 0.0636(7) Uani 1 1 d .
N1 N 0.12708(19) 0.1292(2) 0.21761(18) 0.0294(5) Uani 1 1 d .
N2 N 0.5144(2) 0.0220(3) 0.41696(18) 0.0368(5) Uani 1 1 d .
N3 N 0.7503(2) 0.0456(3) 0.3893(2) 0.0422(6) Uani 1 1 d .
N4 N -0.4784(2) -0.0674(3) -0.2276(2) 0.0386(6) Uani 1 1 d .
N5 N 1.01469(18) -0.0749(3) 0.67562(19) 0.0349(5) Uani 1 1 d .
C1 C -0.5145(3) 0.2409(4) -0.0467(3) 0.0609(11) Uani 1 1 d .
H1A H -0.5750 0.3002 -0.0310 0.073 Uiso 1 1 calc R
C3 C -0.4001(3) 0.2588(4) 0.0097(3) 0.0516(8) Uani 1 1 d .
H3A H -0.3849 0.3279 0.0650 0.062 Uiso 1 1 calc R
C5 C -0.3067(2) 0.1750(3) -0.0146(2) 0.0316(6) Uani 1 1 d .
C6 C -0.5385(3) 0.1362(4) -0.1256(3) 0.0440(7) Uani 1 1 d .
H6A H -0.6153 0.1220 -0.1635 0.053 Uiso 1 1 calc R
C8 C 0.4066(3) 0.0823(3) 0.4154(2) 0.0325(6) Uani 1 1 d .
C9 C 0.6097(3) 0.0497(4) 0.5072(3) 0.0386(8) Uani 1 1 d .
H9A H 0.6377 -0.0448 0.5400 0.046 Uiso 1 1 calc R
H9B H 0.5803 0.1091 0.5596 0.046 Uiso 1 1 calc R
C10 C -0.3288(2) 0.0687(3) -0.0959(2) 0.0256(5) Uani 1 1 d .
C12 C -0.1848(2) 0.2137(3) 0.0479(2) 0.0300(5) Uani 1 1 d .
C13 C -0.2285(2) -0.0188(3) -0.1278(2) 0.0285(5) Uani 1 1 d .
C15 C 0.2707(3) -0.1075(3) 0.3012(2) 0.0376(6) Uani 1 1 d .
H15A H 0.3185 -0.1876 0.3289 0.045 Uiso 1 1 calc R
C16 C 0.0960(2) -0.0112(3) 0.1902(2) 0.0350(6) Uani 1 1 d .
H16A H 0.0255 -0.0279 0.1420 0.042 Uiso 1 1 calc R
C17 C 0.2301(2) 0.1524(3) 0.2865(2) 0.0290(5) Uani 1 1 d .
H17A H 0.2518 0.2504 0.3054 0.035 Uiso 1 1 calc R
C18 C 0.3050(2) 0.0395(3) 0.3302(2) 0.0284(5) Uani 1 1 d .
C19 C -0.4456(2) 0.0514(3) -0.1478(2) 0.0300(5) Uani 1 1 d .
C21 C 0.1639(3) -0.1320(3) 0.2303(2) 0.0420(7) Uani 1 1 d .
H21A H 0.1391 -0.2287 0.2104 0.050 Uiso 1 1 calc R
C22 C 0.5509(3) -0.0550(4) 0.3274(2) 0.0428(7) Uani 1 1 d .
H22A H 0.4846 -0.0596 0.2676 0.051 Uiso 1 1 calc R
H22B H 0.5746 -0.1565 0.3480 0.051 Uiso 1 1 calc R
C23 C 0.7120(3) 0.1315(4) 0.4735(3) 0.0425(7) Uani 1 1 d .
H23A H 0.6869 0.2306 0.4477 0.051 Uiso 1 1 calc R
H23B H 0.7771 0.1421 0.5339 0.051 Uiso 1 1 calc R
C24 C 0.6531(3) 0.0268(5) 0.2945(2) 0.0499(8) Uani 1 1 d .
H24A H 0.6814 -0.0299 0.2401 0.060 Uiso 1 1 calc R
H24B H 0.6269 0.1239 0.2652 0.060 Uiso 1 1 calc R
C25 C 0.9486(2) -0.0068(3) 0.4926(2) 0.0348(6) Uani 1 1 d .
C26 C 0.9301(2) -0.0636(3) 0.5884(2) 0.0342(6) Uani 1 1 d .
H26A H 0.8543 -0.0957 0.5921 0.041 Uiso 1 1 calc R
C27 C 0.8557(3) -0.0146(4) 0.3917(2) 0.0400(7) Uani 1 1 d .
C28 C 1.0617(3) 0.0401(4) 0.4883(2) 0.0444(7) Uani 1 1 d .
H28A H 1.0782 0.0771 0.4250 0.053 Uiso 1 1 calc R
C29 C 1.1497(3) 0.0321(4) 0.5778(3) 0.0493(8) Uani 1 1 d .
H29A H 1.2256 0.0663 0.5766 0.059 Uiso 1 1 calc R
C30 C 1.1235(3) -0.0276(4) 0.6692(2) 0.0421(7) Uani 1 1 d .
H30A H 1.1837 -0.0355 0.7291 0.050 Uiso 1 1 calc R
H1WA H -0.096(3) 0.605(4) 0.098(3) 0.029(9) Uiso 1 1 d .
H2WA H 0.807(3) -0.178(6) 0.086(3) 0.046(11) Uiso 1 1 d .
H2WB H 0.832(3) -0.190(5) 0.190(3) 0.057(12) Uiso 1 1 d .
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
O1W Cd1 N1 168.82(8) . .
O1W Cd1 O2 86.43(9) . .
N1 Cd1 O2 101.67(8) . .
O1W Cd1 N5 90.88(9) . 2_656
N1 Cd1 N5 97.86(8) . 2_656
O2 Cd1 N5 81.64(7) . 2_656
O1W Cd1 O3 81.29(7) . 2
N1 Cd1 O3 87.66(7) . 2
O2 Cd1 O3 143.48(7) . 2
N5 Cd1 O3 132.49(8) 2_656 2
O1W Cd1 O1 85.05(9) . .
N1 Cd1 O1 93.40(8) . .
O2 Cd1 O1 54.25(7) . .
N5 Cd1 O1 135.84(7) 2_656 .
O3 Cd1 O1 90.34(7) 2 .
O1W Cd1 O7 86.12(8) . 2
N1 Cd1 O7 88.44(7) . 2
O2 Cd1 O7 160.55(7) . 2
N5 Cd1 O7 80.54(7) 2_656 2
O3 Cd1 O7 52.35(7) 2 2
O1 Cd1 O7 142.57(6) . 2
O1W Cd1 C12 83.06(9) . .
N1 Cd1 C12 100.57(8) . .
O2 Cd1 C12 27.26(8) . .
N5 Cd1 C12 108.70(8) 2_656 .
O3 Cd1 C12 116.57(8) 2 .
O1 Cd1 C12 27.15(7) . .
O7 Cd1 C12 165.82(7) 2 .
C12 O1 Cd1 89.42(16) . .
C12 O2 Cd1 92.85(16) . .
C13 O3 Cd1 96.62(15) . 2_545
C13 O7 Cd1 86.21(17) . 2_545
C16 N1 C17 118.3(2) . .
C16 N1 Cd1 125.68(19) . .
C17 N1 Cd1 116.06(17) . .
C8 N2 C9 119.5(2) . .
C8 N2 C22 125.5(2) . .
C9 N2 C22 114.4(2) . .
C27 N3 C23 127.4(3) . .
C27 N3 C24 120.7(3) . .
C23 N3 C24 111.9(2) . .
O5 N4 O6 123.9(3) . .
O5 N4 C19 117.9(2) . .
O6 N4 C19 118.1(3) . .
C26 N5 C30 117.5(2) . .
C26 N5 Cd1 123.86(16) . 2_646
C30 N5 Cd1 118.6(2) . 2_646
C6 C1 C3 119.9(3) . .
C1 C3 C5 121.3(3) . .
C10 C5 C3 119.9(2) . .
C10 C5 C12 124.3(2) . .
C3 C5 C12 115.8(2) . .
C1 C6 C19 118.4(3) . .
O4 C8 N2 122.3(3) . .
O4 C8 C18 117.9(2) . .
N2 C8 C18 119.8(2) . .
N2 C9 C23 111.3(3) . .
C19 C10 C5 116.7(2) . .
C19 C10 C13 122.2(2) . .
C5 C10 C13 121.1(2) . .
O1 C12 O2 122.7(3) . .
O1 C12 C5 120.2(2) . .
O2 C12 C5 116.9(2) . .
O1 C12 Cd1 63.43(14) . .
O2 C12 Cd1 59.89(15) . .
C5 C12 Cd1 168.57(18) . .
O7 C13 O3 124.5(2) . .
O7 C13 C10 117.8(2) . .
O3 C13 C10 117.7(2) . .
C21 C15 C18 119.1(3) . .
N1 C16 C21 122.6(3) . .
N1 C17 C18 123.7(2) . .
C17 C18 C15 117.4(3) . .
C17 C18 C8 116.8(2) . .
C15 C18 C8 125.2(2) . .
C10 C19 C6 123.8(3) . .
C10 C19 N4 120.3(2) . .
C6 C19 N4 115.8(2) . .
C16 C21 C15 118.9(3) . .
N2 C22 C24 110.6(3) . .
N3 C23 C9 108.8(3) . .
N3 C24 C22 109.1(3) . .
C28 C25 C26 117.5(3) . .
C28 C25 C27 119.6(2) . .
C26 C25 C27 122.4(2) . .
N5 C26 C25 123.7(2) . .
O11 C27 N3 123.7(3) . .
O11 C27 C25 116.8(3) . .
N3 C27 C25 119.5(2) . .
C29 C28 C25 119.7(3) . .
C28 C29 C30 118.8(3) . .
N5 C30 C29 122.8(3) . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Cd1 O1W 2.261(2) .
Cd1 N1 2.311(2) .
Cd1 O2 2.366(2) .
Cd1 N5 2.368(2) 2_656
Cd1 O3 2.3837(19) 2
Cd1 O1 2.4429(19) .
Cd1 O7 2.618(2) 2
Cd1 C12 2.731(3) .
O1 C12 1.246(3) .
O2 C12 1.252(4) .
O3 C13 1.261(3) .
O3 Cd1 2.3837(19) 2_545
O4 C8 1.228(4) .
O5 N4 1.218(4) .
O6 N4 1.223(4) .
O7 C13 1.243(3) .
O7 Cd1 2.618(2) 2_545
O11 C27 1.227(4) .
N1 C16 1.334(4) .
N1 C17 1.348(4) .
N2 C8 1.351(4) .
N2 C9 1.449(4) .
N2 C22 1.471(3) .
N3 C27 1.325(4) .
N3 C23 1.464(4) .
N3 C24 1.490(4) .
N4 C19 1.471(4) .
N5 C26 1.333(4) .
N5 C30 1.343(4) .
N5 Cd1 2.368(2) 2_646
C1 C6 1.366(5) .
C1 C3 1.382(5) .
C3 C5 1.397(4) .
C5 C10 1.397(4) .
C5 C12 1.513(4) .
C6 C19 1.388(4) .
C8 C18 1.485(4) .
C9 C23 1.522(5) .
C10 C19 1.387(4) .
C10 C13 1.519(3) .
C15 C21 1.395(4) .
C15 C18 1.401(4) .
C16 C21 1.373(4) .
C17 C18 1.373(4) .
C22 C24 1.518(5) .
C25 C28 1.382(4) .
C25 C26 1.385(4) .
C25 C27 1.508(4) .
C28 C29 1.374(5) .
C29 C30 1.376(4) .
