#------------------------------------------------------------------------------
#$Date: 2016-03-26 16:43:04 +0100 (Sat 26 de Mar de 2016) $
#$Revision: 180401 $
#$URL: svn://www.crystallography.net/cod/cif/7/20/70/7207020.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_7207020
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         'C16 H11 Cd N3 O7'
_chemical_formula_sum            'C16 H11 Cd N3 O7'
_chemical_formula_weight         469.69
_chemical_name_systematic
;
?
;
_space_group_IT_number           2
_symmetry_cell_setting           triclinic
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                108.121(2)
_cell_angle_beta                 93.204(2)
_cell_angle_gamma                101.663(2)
_cell_formula_units_Z            2
_cell_length_a                   8.5160(15)
_cell_length_b                   10.2138(19)
_cell_length_c                   10.5778(19)
_cell_measurement_temperature    293(2)
_cell_volume                     849.4(3)
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full 0.984
_diffrn_measured_fraction_theta_max 0.984
_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  0.0268
_diffrn_reflns_av_sigmaI/netI    0.0439
_diffrn_reflns_limit_h_max       9
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_k_min       -11
_diffrn_reflns_limit_l_max       12
_diffrn_reflns_limit_l_min       -11
_diffrn_reflns_number            5725
_diffrn_reflns_theta_full        25.00
_diffrn_reflns_theta_max         25.00
_diffrn_reflns_theta_min         2.43
_exptl_absorpt_coefficient_mu    1.332
_exptl_absorpt_correction_T_max  0.819
_exptl_absorpt_correction_T_min  0.677
_exptl_absorpt_correction_type   empirical
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.837
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             464
_exptl_crystal_size_max          0.34
_exptl_crystal_size_mid          0.25
_exptl_crystal_size_min          0.15
_refine_diff_density_max         0.709
_refine_diff_density_min         -0.873
_refine_diff_density_rms         0.092
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.014
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     244
_refine_ls_number_reflns         2953
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.014
_refine_ls_R_factor_all          0.0410
_refine_ls_R_factor_gt           0.0329
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.0432P)²+0.0000P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0741
_refine_ls_wR_factor_ref         0.0773
_reflns_number_gt                2559
_reflns_number_total             3000
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            c1ce05824j.txt
_cod_data_source_block           complex3
_cod_original_sg_symbol_H-M      p-1
_cod_database_code               7207020
loop_
_symmetry_equiv_pos_as_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_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
Cd1 Cd 0.46390(3) 0.39931(3) 0.62475(3) 0.02921(11) Uani 1 1 d .
O1 O 0.4771(4) 0.1650(3) 0.6164(3) 0.0452(8) Uani 1 1 d .
O2 O 0.3641(4) 0.2897(3) 0.7790(3) 0.0507(8) Uani 1 1 d .
O5 O 0.4387(4) -0.3949(3) 0.7731(3) 0.0436(7) Uani 1 1 d .
O6 O 0.4824(4) -0.3406(3) 0.5911(3) 0.0487(8) Uani 1 1 d .
O9 O 0.1705(5) -0.1129(4) 1.1090(3) 0.0664(10) Uani 1 1 d .
O11 O 0.1570(5) 0.0958(4) 1.1147(4) 0.0756(12) Uani 1 1 d .
O12 O 0.1973(3) 0.3433(3) 0.5319(3) 0.0398(7) Uani 1 1 d .
N1 N 0.7374(4) 0.4537(3) 0.6934(4) 0.0392(8) Uani 1 1 d .
N3 N 0.0119(4) 0.1452(3) 0.5183(3) 0.0343(8) Uani 1 1 d .
N5 N 0.1983(5) -0.0152(4) 1.0652(3) 0.0453(9) Uani 1 1 d .
C1 C 0.4461(4) -0.3117(4) 0.7068(4) 0.0293(9) Uani 1 1 d .
C4 C 0.4112(5) 0.1816(4) 0.7205(4) 0.0355(10) Uani 1 1 d .
C5 C 0.3829(5) 0.0621(4) 0.7789(4) 0.0304(9) Uani 1 1 d .
C6 C 0.3078(5) 0.0778(4) 0.8931(4) 0.0337(9) Uani 1 1 d .
H6 H 0.2759 0.1612 0.9346 0.040 Uiso 1 1 calc R
C7 C 0.4283(4) -0.0639(4) 0.7180(4) 0.0296(9) Uani 1 1 d .
H7 H 0.4768 -0.0754 0.6398 0.035 Uiso 1 1 calc R
C8 C 0.4019(4) -0.1732(4) 0.7726(4) 0.0274(8) Uani 1 1 d .
C10 C 0.3287(4) -0.1560(4) 0.8885(4) 0.0303(9) Uani 1 1 d .
H10 H 0.3123 -0.2270 0.9274 0.036 Uiso 1 1 calc R
C13 C 0.2806(5) -0.0320(4) 0.9451(4) 0.0329(9) Uani 1 1 d .
C14 C 0.8243(5) 0.3702(4) 0.6208(4) 0.0385(10) Uani 1 1 d .
H14 H 0.7753 0.3049 0.5383 0.046 Uiso 1 1 calc R
C15 C 0.8093(6) 0.5469(5) 0.8112(5) 0.0558(13) Uani 1 1 d .
H15 H 0.7502 0.6055 0.8636 0.067 Uiso 1 1 calc R
C16 C 0.9672(6) 0.5599(6) 0.8585(5) 0.0661(16) Uani 1 1 d .
H16 H 1.0139 0.6265 0.9409 0.079 Uiso 1 1 calc R
C17 C 0.9827(5) 0.3752(4) 0.6612(4) 0.0329(9) Uani 1 1 d .
C18 C 1.0556(5) 0.4727(5) 0.7819(5) 0.0517(12) Uani 1 1 d .
H18 H 1.1628 0.4800 0.8118 0.062 Uiso 1 1 calc R
C30 C 0.0731(5) 0.2848(4) 0.5673(4) 0.0336(9) Uani 1 1 d .
C32 C 0.0754(5) 0.0568(4) 0.4048(4) 0.0382(10) Uani 1 1 d .
H32A H 0.1692 0.1141 0.3838 0.046 Uiso 1 1 calc R
H32B H -0.0060 0.0211 0.3268 0.046 Uiso 1 1 calc R
C33 C -0.1228(5) 0.0668(4) 0.5652(4) 0.0357(9) Uani 1 1 d .
H33A H -0.2161 0.0321 0.4970 0.043 Uiso 1 1 calc R
H33B H -0.1518 0.1292 0.6456 0.043 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'
Cd Cd -0.8075 1.2024 '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'
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
O5 Cd1 O6 132.22(10) 1_565 2_656
O5 Cd1 N1 91.10(11) 1_565 .
O6 Cd1 N1 88.76(12) 2_656 .
O5 Cd1 O12 92.30(11) 1_565 .
O6 Cd1 O12 84.83(11) 2_656 .
N1 Cd1 O12 173.48(11) . .
O5 Cd1 O2 87.01(10) 1_565 .
O6 Cd1 O2 139.77(11) 2_656 .
N1 Cd1 O2 100.64(12) . .
O12 Cd1 O2 85.10(11) . .
O5 Cd1 O1 139.87(10) 1_565 .
O6 Cd1 O1 87.62(11) 2_656 .
N1 Cd1 O1 84.33(11) . .
O12 Cd1 O1 96.61(10) . .
O2 Cd1 O1 55.12(10) . .
O5 Cd1 C4 113.50(12) 1_565 .
O6 Cd1 C4 114.25(12) 2_656 .
N1 Cd1 C4 92.17(12) . .
O12 Cd1 C4 91.58(11) . .
O2 Cd1 C4 27.54(11) . .
O1 Cd1 C4 27.59(11) . .
C4 O1 Cd1 89.5(2) . .
C4 O2 Cd1 91.3(2) . .
C1 O5 Cd1 104.5(2) . 1_545
C1 O6 Cd1 177.2(3) . 2_656
C30 O12 Cd1 130.2(3) . .
C15 N1 C14 117.5(4) . .
C15 N1 Cd1 124.3(3) . .
C14 N1 Cd1 117.3(3) . .
C30 N3 C33 125.7(3) . .
C30 N3 C32 120.5(3) . .
C33 N3 C32 113.8(3) . .
O9 N5 O11 123.0(4) . .
O9 N5 C13 118.7(3) . .
O11 N5 C13 118.3(3) . .
O6 C1 O5 123.4(4) . .
O6 C1 C8 120.0(3) . .
O5 C1 C8 116.6(3) . .
O2 C4 O1 124.1(4) . .
O2 C4 C5 117.5(4) . .
O1 C4 C5 118.4(4) . .
O2 C4 Cd1 61.2(2) . .
O1 C4 Cd1 62.94(19) . .
C5 C4 Cd1 178.2(3) . .
C6 C5 C7 119.5(3) . .
C6 C5 C4 119.2(3) . .
C7 C5 C4 121.2(3) . .
C5 C6 C13 119.0(4) . .
C5 C6 H6 120.5 . .
C13 C6 H6 120.5 . .
C5 C7 C8 120.8(3) . .
C5 C7 H7 119.6 . .
C8 C7 H7 119.6 . .
C10 C8 C7 119.4(3) . .
C10 C8 C1 118.8(3) . .
C7 C8 C1 121.8(3) . .
C13 C10 C8 118.8(3) . .
C13 C10 H10 120.6 . .
C8 C10 H10 120.6 . .
C10 C13 C6 122.4(4) . .
C10 C13 N5 119.0(3) . .
C6 C13 N5 118.6(3) . .
N1 C14 C17 123.6(4) . .
N1 C14 H14 118.2 . .
C17 C14 H14 118.2 . .
N1 C15 C16 122.6(5) . .
N1 C15 H15 118.7 . .
C16 C15 H15 118.7 . .
C15 C16 C18 119.1(5) . .
C15 C16 H16 120.4 . .
C18 C16 H16 120.4 . .
C18 C17 C14 118.2(4) . .
C18 C17 C30 122.3(4) . 1_655
C14 C17 C30 119.2(4) . 1_655
C17 C18 C16 118.9(4) . .
C17 C18 H18 120.6 . .
C16 C18 H18 120.6 . .
O12 C30 N3 122.5(4) . .
O12 C30 C17 118.7(4) . 1_455
N3 C30 C17 118.7(3) . 1_455
N3 C32 C33 111.8(3) . 2_556
N3 C32 H32A 109.3 . .
C33 C32 H32A 109.3 2_556 .
N3 C32 H32B 109.3 . .
C33 C32 H32B 109.3 2_556 .
H32A C32 H32B 107.9 . .
N3 C33 C32 110.1(3) . 2_556
N3 C33 H33A 109.6 . .
C32 C33 H33A 109.6 2_556 .
N3 C33 H33B 109.6 . .
C32 C33 H33B 109.6 2_556 .
H33A C33 H33B 108.2 . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Cd1 O5 2.257(3) 1_565
Cd1 O6 2.271(3) 2_656
Cd1 N1 2.301(3) .
Cd1 O12 2.307(3) .
Cd1 O2 2.355(3) .
Cd1 O1 2.393(3) .
Cd1 C4 2.687(4) .
O1 C4 1.245(5) .
O2 C4 1.243(5) .
O5 C1 1.254(4) .
O5 Cd1 2.257(3) 1_545
O6 C1 1.238(5) .
O6 Cd1 2.271(3) 2_656
O9 N5 1.213(4) .
O11 N5 1.223(5) .
O12 C30 1.242(5) .
N1 C15 1.332(6) .
N1 C14 1.333(5) .
N3 C30 1.335(5) .
N3 C33 1.464(5) .
N3 C32 1.465(5) .
N5 C13 1.465(5) .
C1 C8 1.503(5) .
C4 C5 1.516(5) .
C5 C6 1.379(5) .
C5 C7 1.390(5) .
C6 C13 1.381(5) .
C6 H6 0.9300 .
C7 C8 1.395(5) .
C7 H7 0.9300 .
C8 C10 1.385(5) .
C10 C13 1.377(5) .
C10 H10 0.9300 .
C14 C17 1.378(5) .
C14 H14 0.9300 .
C15 C16 1.374(7) .
C15 H15 0.9300 .
C16 C18 1.381(6) .
C16 H16 0.9300 .
C17 C18 1.370(6) .
C17 C30 1.494(6) 1_655
C18 H18 0.9300 .
C30 C17 1.494(6) 1_455
C32 C33 1.516(6) 2_556
C32 H32A 0.9700 .
C32 H32B 0.9700 .
C33 C32 1.516(6) 2_556
C33 H33A 0.9700 .
C33 H33B 0.9700 .
loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_4
O5 Cd1 O1 C4 20.9(3) 1_565 .
O6 Cd1 O1 C4 -165.2(2) 2_656 .
N1 Cd1 O1 C4 105.8(3) . .
O12 Cd1 O1 C4 -80.7(2) . .
O2 Cd1 O1 C4 -1.4(2) . .
O5 Cd1 O2 C4 -164.5(3) 1_565 .
O6 Cd1 O2 C4 26.9(3) 2_656 .
N1 Cd1 O2 C4 -73.9(3) . .
O12 Cd1 O2 C4 103.0(3) . .
O1 Cd1 O2 C4 1.4(2) . .
O5 Cd1 O12 C30 -84.6(4) 1_565 .
O6 Cd1 O12 C30 143.2(4) 2_656 .
N1 Cd1 O12 C30 154.1(8) . .
O2 Cd1 O12 C30 2.2(4) . .
O1 Cd1 O12 C30 56.2(4) . .
C4 Cd1 O12 C30 29.0(4) . .
O5 Cd1 N1 C15 21.0(4) 1_565 .
O6 Cd1 N1 C15 153.2(4) 2_656 .
O12 Cd1 N1 C15 142.4(8) . .
O2 Cd1 N1 C15 -66.2(4) . .
O1 Cd1 N1 C15 -119.0(4) . .
C4 Cd1 N1 C15 -92.6(4) . .
O5 Cd1 N1 C14 -170.6(3) 1_565 .
O6 Cd1 N1 C14 -38.4(3) 2_656 .
O12 Cd1 N1 C14 -49.3(10) . .
O2 Cd1 N1 C14 102.2(3) . .
O1 Cd1 N1 C14 49.3(3) . .
C4 Cd1 N1 C14 75.8(3) . .
Cd1 O6 C1 O5 83(6) 2_656 .
Cd1 O6 C1 C8 -95(6) 2_656 .
Cd1 O5 C1 O6 -8.7(4) 1_545 .
Cd1 O5 C1 C8 168.9(3) 1_545 .
Cd1 O2 C4 O1 -2.6(4) . .
Cd1 O2 C4 C5 178.7(3) . .
Cd1 O1 C4 O2 2.6(4) . .
Cd1 O1 C4 C5 -178.7(3) . .
O5 Cd1 C4 O2 16.9(3) 1_565 .
O6 Cd1 C4 O2 -161.3(2) 2_656 .
N1 Cd1 C4 O2 109.1(3) . .
O12 Cd1 C4 O2 -76.3(3) . .
O1 Cd1 C4 O2 -177.5(4) . .
O5 Cd1 C4 O1 -165.5(2) 1_565 .
O6 Cd1 C4 O1 16.2(3) 2_656 .
N1 Cd1 C4 O1 -73.4(2) . .
O12 Cd1 C4 O1 101.3(2) . .
O2 Cd1 C4 O1 177.5(4) . .
O5 Cd1 C4 C5 -25(10) 1_565 .
O6 Cd1 C4 C5 157(10) 2_656 .
N1 Cd1 C4 C5 67(10) . .
O12 Cd1 C4 C5 -118(10) . .
O2 Cd1 C4 C5 -42(10) . .
O1 Cd1 C4 C5 141(10) . .
O2 C4 C5 C6 -0.2(6) . .
O1 C4 C5 C6 -179.0(4) . .
Cd1 C4 C5 C6 41(10) . .
O2 C4 C5 C7 178.4(4) . .
O1 C4 C5 C7 -0.3(6) . .
Cd1 C4 C5 C7 -140(9) . .
C7 C5 C6 C13 0.5(6) . .
C4 C5 C6 C13 179.3(4) . .
C6 C5 C7 C8 -1.4(6) . .
C4 C5 C7 C8 179.9(3) . .
C5 C7 C8 C10 0.4(6) . .
C5 C7 C8 C1 178.5(3) . .
O6 C1 C8 C10 166.1(4) . .
O5 C1 C8 C10 -11.6(5) . .
O6 C1 C8 C7 -12.0(6) . .
O5 C1 C8 C7 170.3(3) . .
C7 C8 C10 C13 1.4(6) . .
C1 C8 C10 C13 -176.7(3) . .
C8 C10 C13 C6 -2.3(6) . .
C8 C10 C13 N5 178.0(4) . .
C5 C6 C13 C10 1.3(6) . .
C5 C6 C13 N5 -179.0(4) . .
O9 N5 C13 C10 -2.2(6) . .
O11 N5 C13 C10 179.6(4) . .
O9 N5 C13 C6 178.1(4) . .
O11 N5 C13 C6 0.0(6) . .
C15 N1 C14 C17 0.1(6) . .
Cd1 N1 C14 C17 -169.0(3) . .
C14 N1 C15 C16 0.5(7) . .
Cd1 N1 C15 C16 168.9(4) . .
N1 C15 C16 C18 -0.5(8) . .
N1 C14 C17 C18 -0.9(6) . .
N1 C14 C17 C30 -175.1(4) . 1_655
C14 C17 C18 C16 0.9(7) . .
C30 C17 C18 C16 175.0(4) 1_655 .
C15 C16 C18 C17 -0.3(8) . .
Cd1 O12 C30 N3 -93.0(4) . .
Cd1 O12 C30 C17 91.3(4) . 1_455
C33 N3 C30 O12 172.9(4) . .
C32 N3 C30 O12 -9.3(6) . .
C33 N3 C30 C17 -11.3(6) . 1_455
C32 N3 C30 C17 166.5(3) . 1_455
C30 N3 C32 C33 127.5(4) . 2_556
C33 N3 C32 C33 -54.5(5) . 2_556
C30 N3 C33 C32 -128.5(4) . 2_556
C32 N3 C33 C32 53.6(5) . 2_556
