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#$Date: 2016-02-14 06:40:26 +0200 (Sun, 14 Feb 2016) $
#$Revision: 176432 $
#$URL: svn://www.crystallography.net/cod/cif/7/20/86/7208650.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_7208650
loop_
_publ_author_name
'Deng, Zhao-Peng'
'Zhang, Zhu-Yan'
'Huo, Li-Hua'
'Ng, Seik Weng'
'Zhao, Hui'
'Gao, Shan'
_publ_section_title
;
 Syntheses, crystal structures and properties of transition metal
 coordination polymers based on isophthalic acid and flexible bis(pyridyl)
 ligand with unsymmetrical spacer: influence of metal cations, ligand
 conformations and coordination modes
;
_journal_issue                   20
_journal_name_full               CrystEngComm
_journal_page_first              6548
_journal_paper_doi               10.1039/c2ce25339a
_journal_volume                  14
_journal_year                    2012
_chemical_formula_moiety         'C19 H15 N3 O4 Zn'
_chemical_formula_sum            'C19 H15 N3 O4 Zn'
_chemical_formula_weight         414.71
_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                114.80(3)
_cell_angle_beta                 97.60(3)
_cell_angle_gamma                102.10(3)
_cell_formula_units_Z            2
_cell_length_a                   9.1940(18)
_cell_length_b                   10.167(2)
_cell_length_c                   10.905(2)
_cell_measurement_reflns_used    7228
_cell_measurement_temperature    295(2)
_cell_measurement_theta_max      27.47
_cell_measurement_theta_min      3.17
_cell_volume                     876.5(4)
_computing_cell_refinement       RAPID-AUTO
_computing_data_reduction
'CrystalStructure (Rigaku/MSC and Rigaku Corporation, 2002)'
_computing_molecular_graphics    SHELXL-97
_computing_publication_material  SHELXL-97
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      295(2)
_diffrn_detector_area_resol_mean 10.000
_diffrn_measured_fraction_theta_full 0.987
_diffrn_measured_fraction_theta_max 0.987
_diffrn_measurement_device_type  'Rigaku RAXIS-RAPID'
_diffrn_measurement_method       ω
_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  0.0381
_diffrn_reflns_av_sigmaI/netI    0.0606
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_l_max       14
_diffrn_reflns_limit_l_min       -14
_diffrn_reflns_number            8660
_diffrn_reflns_theta_full        27.48
_diffrn_reflns_theta_max         27.48
_diffrn_reflns_theta_min         3.17
_diffrn_standards_decay_%        0
_diffrn_standards_interval_count 0
_diffrn_standards_interval_time  0
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    1.432
_exptl_absorpt_correction_T_max  0.8469
_exptl_absorpt_correction_T_min  0.7826
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'ABSCOR (Higashi, 1995)'
_exptl_crystal_colour            'pale yellow'
_exptl_crystal_density_diffrn    1.571
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prism
_exptl_crystal_F_000             424
_exptl_crystal_size_max          0.18
_exptl_crystal_size_mid          0.14
_exptl_crystal_size_min          0.12
_refine_diff_density_max         0.878
_refine_diff_density_min         -0.543
_refine_diff_density_rms         0.097
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.082
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     247
_refine_ls_number_reflns         3964
_refine_ls_number_restraints     1
_refine_ls_restrained_S_all      1.082
_refine_ls_R_factor_all          0.0482
_refine_ls_R_factor_gt           0.0384
_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)+(0.0477P)²+0.6746P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0905
_refine_ls_wR_factor_ref         0.1090
_reflns_number_gt                3364
_reflns_number_total             3964
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            c2ce25339a.txt
_cod_data_source_block           complex3
_cod_original_cell_volume        876.4(3)
_cod_original_sg_symbol_Hall     '-P 1 '
_cod_original_sg_symbol_H-M      'P -1 '
_cod_database_code               7208650
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
Zn1 Zn 0.39546(3) 0.84008(3) 0.76077(3) 0.02655(12) Uani 1 1 d .
O1 O 0.3139(2) 0.7161(2) 0.8509(2) 0.0329(4) Uani 1 1 d .
O2 O 0.3843(2) 0.5416(2) 0.6854(2) 0.0374(5) Uani 1 1 d .
O3 O 0.3429(2) 0.0271(2) 0.8728(2) 0.0337(4) Uani 1 1 d .
O4 O 0.4606(2) 0.1007(2) 0.7380(2) 0.0413(5) Uani 1 1 d .
N1 N 0.2577(2) 0.7661(2) 0.5663(2) 0.0274(5) Uani 1 1 d .
N2 N 0.0479(2) 0.6786(3) 0.6335(2) 0.0296(5) Uani 1 1 d D
H2N H 0.113(3) 0.685(4) 0.701(2) 0.036 Uiso 1 1 d D
N3 N -0.3794(2) 0.8690(2) 0.7710(2) 0.0259(4) Uani 1 1 d .
C1 C 0.3407(3) 0.5867(3) 0.7940(3) 0.0271(5) Uani 1 1 d .
C2 C 0.3133(3) 0.4887(3) 0.8654(3) 0.0260(5) Uani 1 1 d .
C3 C 0.3576(3) 0.3573(3) 0.8182(3) 0.0263(5) Uani 1 1 d .
H3A H 0.4042 0.3323 0.7441 0.032 Uiso 1 1 calc R
C4 C 0.3335(3) 0.2630(3) 0.8801(3) 0.0259(5) Uani 1 1 d .
C5 C 0.2640(3) 0.3000(3) 0.9901(3) 0.0327(6) Uani 1 1 d .
H5A H 0.2463 0.2366 1.0314 0.039 Uiso 1 1 calc R
C6 C 0.2205(4) 0.4323(3) 1.0386(3) 0.0405(7) Uani 1 1 d .
H6A H 0.1746 0.4576 1.1131 0.049 Uiso 1 1 calc R
C7 C 0.2450(3) 0.5262(3) 0.9770(3) 0.0352(6) Uani 1 1 d .
H7A H 0.2159 0.6146 1.0101 0.042 Uiso 1 1 calc R
C8 C 0.3847(3) 0.1218(3) 0.8254(3) 0.0290(6) Uani 1 1 d .
C9 C 0.1039(3) 0.7217(3) 0.5433(3) 0.0263(5) Uani 1 1 d .
C10 C 0.0100(3) 0.7195(4) 0.4301(3) 0.0406(7) Uani 1 1 d .
H10A H -0.0961 0.6941 0.4172 0.049 Uiso 1 1 calc R
C11 C 0.0762(4) 0.7553(5) 0.3386(4) 0.0542(9) Uani 1 1 d .
H11A H 0.0147 0.7538 0.2629 0.065 Uiso 1 1 calc R
C12 C 0.2334(4) 0.7934(4) 0.3579(4) 0.0517(9) Uani 1 1 d .
H12A H 0.2794 0.8137 0.2942 0.062 Uiso 1 1 calc R
C13 C 0.3190(3) 0.8005(4) 0.4739(3) 0.0378(7) Uani 1 1 d .
H13A H 0.4254 0.8306 0.4900 0.045 Uiso 1 1 calc R
C14 C -0.1129(3) 0.6409(3) 0.6327(3) 0.0291(6) Uani 1 1 d .
H14A H -0.1320 0.5735 0.6745 0.035 Uiso 1 1 calc R
H14B H -0.1734 0.5864 0.5368 0.035 Uiso 1 1 calc R
C15 C -0.3220(3) 0.7579(3) 0.6971(3) 0.0271(5) Uani 1 1 d .
H15A H -0.3901 0.6635 0.6344 0.032 Uiso 1 1 calc R
C16 C -0.1663(3) 0.7775(3) 0.7101(3) 0.0244(5) Uani 1 1 d .
C17 C -0.0669(3) 0.9214(3) 0.8018(3) 0.0321(6) Uani 1 1 d .
H17A H 0.0386 0.9401 0.8120 0.039 Uiso 1 1 calc R
C18 C -0.1261(3) 1.0358(3) 0.8772(3) 0.0351(6) Uani 1 1 d .
H18A H -0.0607 1.1322 0.9383 0.042 Uiso 1 1 calc R
C19 C -0.2819(3) 1.0065(3) 0.8617(3) 0.0291(5) Uani 1 1 d .
H19A H -0.3210 1.0831 0.9149 0.035 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'
Zn Zn 0.2839 1.4301 '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
O3 Zn1 O1 98.98(8) 1_565 .
O3 Zn1 N3 114.72(9) 1_565 1_655
O1 Zn1 N3 112.68(9) . 1_655
O3 Zn1 N1 101.81(9) 1_565 .
O1 Zn1 N1 111.49(9) . .
N3 Zn1 N1 115.51(9) 1_655 .
C1 O1 Zn1 109.17(17) . .
C8 O3 Zn1 107.81(17) . 1_545
C9 N1 C13 118.6(2) . .
C9 N1 Zn1 120.46(18) . .
C13 N1 Zn1 118.55(18) . .
C9 N2 C14 124.0(2) . .
C9 N2 H2N 117(2) . .
C14 N2 H2N 118(2) . .
C15 N3 C19 119.0(2) . .
C15 N3 Zn1 123.58(17) . 1_455
C19 N3 Zn1 117.32(18) . 1_455
O2 C1 O1 123.1(2) . .
O2 C1 C2 120.2(2) . .
O1 C1 C2 116.7(2) . .
C3 C2 C7 119.3(2) . .
C3 C2 C1 118.8(2) . .
C7 C2 C1 121.9(2) . .
C4 C3 C2 120.8(2) . .
C4 C3 H3A 119.6 . .
C2 C3 H3A 119.6 . .
C5 C4 C3 119.6(2) . .
C5 C4 C8 121.7(2) . .
C3 C4 C8 118.7(2) . .
C4 C5 C6 119.9(2) . .
C4 C5 H5A 120.1 . .
C6 C5 H5A 120.1 . .
C7 C6 C5 120.4(3) . .
C7 C6 H6A 119.8 . .
C5 C6 H6A 119.8 . .
C6 C7 C2 120.1(3) . .
C6 C7 H7A 120.0 . .
C2 C7 H7A 120.0 . .
O4 C8 O3 123.2(2) . .
O4 C8 C4 119.9(2) . .
O3 C8 C4 116.9(2) . .
N1 C9 N2 116.4(2) . .
N1 C9 C10 120.6(2) . .
N2 C9 C10 123.1(2) . .
C11 C10 C9 119.1(3) . .
C11 C10 H10A 120.5 . .
C9 C10 H10A 120.5 . .
C10 C11 C12 120.5(3) . .
C10 C11 H11A 119.8 . .
C12 C11 H11A 119.8 . .
C13 C12 C11 117.6(3) . .
C13 C12 H12A 121.2 . .
C11 C12 H12A 121.2 . .
N1 C13 C12 123.5(3) . .
N1 C13 H13A 118.2 . .
C12 C13 H13A 118.2 . .
N2 C14 C16 113.8(2) . .
N2 C14 H14A 108.8 . .
C16 C14 H14A 108.8 . .
N2 C14 H14B 108.8 . .
C16 C14 H14B 108.8 . .
H14A C14 H14B 107.7 . .
N3 C15 C16 123.0(2) . .
N3 C15 H15A 118.5 . .
C16 C15 H15A 118.5 . .
C15 C16 C17 117.4(2) . .
C15 C16 C14 118.8(2) . .
C17 C16 C14 123.7(2) . .
C18 C17 C16 119.6(2) . .
C18 C17 H17A 120.2 . .
C16 C17 H17A 120.2 . .
C19 C18 C17 119.7(2) . .
C19 C18 H18A 120.2 . .
C17 C18 H18A 120.2 . .
N3 C19 C18 121.3(2) . .
N3 C19 H19A 119.3 . .
C18 C19 H19A 119.3 . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Zn1 O3 1.983(2) 1_565
Zn1 O1 1.9882(19) .
Zn1 N3 2.010(2) 1_655
Zn1 N1 2.054(2) .
O1 C1 1.292(3) .
O2 C1 1.233(3) .
O3 C8 1.288(3) .
O3 Zn1 1.983(2) 1_545
O4 C8 1.228(3) .
N1 C9 1.345(3) .
N1 C13 1.349(3) .
N2 C9 1.352(3) .
N2 C14 1.445(3) .
N2 H2N 0.854(10) .
N3 C15 1.342(3) .
N3 C19 1.348(3) .
N3 Zn1 2.010(2) 1_455
C1 C2 1.503(3) .
C2 C3 1.387(3) .
C2 C7 1.391(4) .
C3 C4 1.385(3) .
C3 H3A 0.9300 .
C4 C5 1.384(4) .
C4 C8 1.509(3) .
C5 C6 1.390(4) .
C5 H5A 0.9300 .
C6 C7 1.379(4) .
C6 H6A 0.9300 .
C7 H7A 0.9300 .
C9 C10 1.399(4) .
C10 C11 1.367(5) .
C10 H10A 0.9300 .
C11 C12 1.378(5) .
C11 H11A 0.9300 .
C12 C13 1.364(5) .
C12 H12A 0.9300 .
C13 H13A 0.9300 .
C14 C16 1.515(4) .
C14 H14A 0.9700 .
C14 H14B 0.9700 .
C15 C16 1.383(3) .
C15 H15A 0.9300 .
C16 C17 1.395(4) .
C17 C18 1.381(4) .
C17 H17A 0.9300 .
C18 C19 1.373(4) .
C18 H18A 0.9300 .
C19 H19A 0.9300 .
loop_
_geom_hbond_atom_site_label_D
_geom_hbond_atom_site_label_H
_geom_hbond_atom_site_label_A
_geom_hbond_distance_DH
_geom_hbond_distance_HA
_geom_hbond_distance_DA
_geom_hbond_angle_DHA
N2 H2N O1 0.854(10) 2.170(12) 3.011(3) 168(3)
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
O3 Zn1 O1 C1 -178.36(17) 1_565
N3 Zn1 O1 C1 -56.70(19) 1_655
N1 Zn1 O1 C1 75.08(19) .
O3 Zn1 N1 C9 -64.8(2) 1_565
O1 Zn1 N1 C9 39.9(2) .
N3 Zn1 N1 C9 170.18(18) 1_655
O3 Zn1 N1 C13 97.5(2) 1_565
O1 Zn1 N1 C13 -157.8(2) .
N3 Zn1 N1 C13 -27.5(2) 1_655
Zn1 O1 C1 O2 -11.9(3) .
Zn1 O1 C1 C2 169.22(17) .
O2 C1 C2 C3 8.7(4) .
O1 C1 C2 C3 -172.4(2) .
O2 C1 C2 C7 -171.3(3) .
O1 C1 C2 C7 7.6(4) .
C7 C2 C3 C4 0.6(4) .
C1 C2 C3 C4 -179.5(2) .
C2 C3 C4 C5 0.2(4) .
C2 C3 C4 C8 -179.7(2) .
C3 C4 C5 C6 -0.7(4) .
C8 C4 C5 C6 179.1(3) .
C4 C5 C6 C7 0.6(5) .
C5 C6 C7 C2 0.1(5) .
C3 C2 C7 C6 -0.7(4) .
C1 C2 C7 C6 179.3(3) .
Zn1 O3 C8 O4 -8.2(3) 1_545
Zn1 O3 C8 C4 170.64(18) 1_545
C5 C4 C8 O4 -172.2(3) .
C3 C4 C8 O4 7.6(4) .
C5 C4 C8 O3 8.9(4) .
C3 C4 C8 O3 -171.2(2) .
C13 N1 C9 N2 175.6(2) .
Zn1 N1 C9 N2 -22.1(3) .
C13 N1 C9 C10 -3.6(4) .
Zn1 N1 C9 C10 158.7(2) .
C14 N2 C9 N1 174.1(2) .
C14 N2 C9 C10 -6.8(4) .
N1 C9 C10 C11 3.5(5) .
N2 C9 C10 C11 -175.6(3) .
C9 C10 C11 C12 -0.2(6) .
C10 C11 C12 C13 -2.8(6) .
C9 N1 C13 C12 0.4(5) .
Zn1 N1 C13 C12 -162.3(3) .
C11 C12 C13 N1 2.8(5) .
C9 N2 C14 C16 -83.3(3) .
C19 N3 C15 C16 0.3(4) .
Zn1 N3 C15 C16 -176.80(19) 1_455
N3 C15 C16 C17 -1.9(4) .
N3 C15 C16 C14 174.0(2) .
N2 C14 C16 C15 169.5(2) .
N2 C14 C16 C17 -14.9(4) .
C15 C16 C17 C18 1.5(4) .
C14 C16 C17 C18 -174.1(3) .
C16 C17 C18 C19 0.3(4) .
C15 N3 C19 C18 1.7(4) .
Zn1 N3 C19 C18 179.0(2) 1_455
C17 C18 C19 N3 -2.0(4) .
