#------------------------------------------------------------------------------
#$Date: 2016-03-26 20:42:49 +0200 (Sat, 26 Mar 2016) $
#$Revision: 180445 $
#$URL: svn://www.crystallography.net/cod/cif/7/21/14/7211422.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_7211422
loop_
_publ_author_name
'Cheng, Pei-Chi'
'Wu, Ming-Hao'
'Xie, Ming-Yuan'
'Huang, Wun-Jhih'
'He, Hsiu-Yi'
'Wu, Tsung-Tai'
'Lo, Yang-Chih'
'Proserpio, Davide M.'
'Chen, Jhy-Der'
_publ_section_title
;
 Construction of N,N′-di(3-pyridyl)adipoamide-based Zn(ii) and
 Cd(ii) coordination networks by tuning the isomeric effect of
 polycarboxylate ligands
;
_journal_issue                   47
_journal_name_full               CrystEngComm
_journal_page_first              10346
_journal_paper_doi               10.1039/c3ce41622d
_journal_volume                  15
_journal_year                    2013
_chemical_formula_sum            'C15 H12 N3 O5 Zn'
_chemical_formula_weight         379.65
_chemical_name_systematic
; 
 ? 
;
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2ybc'
_symmetry_space_group_name_H-M   'P 1 21/c 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                 109.457(7)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   16.031(3)
_cell_length_b                   7.3539(8)
_cell_length_c                   13.9631(7)
_cell_measurement_reflns_used    31
_cell_measurement_temperature    295(2)
_cell_measurement_theta_max      12.47
_cell_measurement_theta_min      7.92
_cell_volume                     1552.1(4)
_computing_cell_refinement       'XSCANS (Siemens, 1995)'
_computing_data_collection       'XSCANS (Siemens, 1995)'
_computing_data_reduction        'SHELXTL (Sheldrick, 2008)'
_computing_molecular_graphics    'SHELXTL (Sheldrick, 2008)'
_computing_publication_material  'SHELXTL (Sheldrick, 2008)'
_computing_structure_refinement  'SHELXL97 (Sheldrick, 2008)'
_computing_structure_solution    'SHELXS97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      295(2)
_diffrn_measured_fraction_theta_full 0.996
_diffrn_measured_fraction_theta_max 0.996
_diffrn_measurement_device_type  'Bruker P4'
_diffrn_measurement_method       'ω scans'
_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  0.0182
_diffrn_reflns_av_sigmaI/netI    0.0265
_diffrn_reflns_limit_h_max       18
_diffrn_reflns_limit_h_min       -19
_diffrn_reflns_limit_k_max       8
_diffrn_reflns_limit_k_min       -1
_diffrn_reflns_limit_l_max       16
_diffrn_reflns_limit_l_min       -1
_diffrn_reflns_number            3582
_diffrn_reflns_theta_full        25.00
_diffrn_reflns_theta_max         25.00
_diffrn_reflns_theta_min         2.69
_exptl_absorpt_coefficient_mu    1.614
_exptl_absorpt_correction_T_max  0.9959
_exptl_absorpt_correction_T_min  0.7898
_exptl_absorpt_correction_type   empirical
_exptl_absorpt_process_details   '(XSCANS; Siemens, 1995)'
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.625
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       plate
_exptl_crystal_F_000             772
_exptl_crystal_size_max          0.6
_exptl_crystal_size_mid          0.4
_exptl_crystal_size_min          0.2
_refine_diff_density_max         0.237
_refine_diff_density_min         -0.439
_refine_diff_density_rms         0.062
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.063
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     226
_refine_ls_number_reflns         2721
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.063
_refine_ls_R_factor_all          0.0344
_refine_ls_R_factor_gt           0.0273
_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)+(0.0311P)²+1.0524P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0685
_refine_ls_wR_factor_ref         0.0727
_reflns_number_gt                2311
_reflns_number_total             2721
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            c3ce41622d.txt
_cod_data_source_block           2
_cod_depositor_comments
;
The following automatic conversions were performed:

'_symmetry_cell_setting' value 'Monoclinic' changed to 'monoclinic'
according to /home/saulius/struct/CIF-dictionaries/cif_core.dic
dictionary named 'cif_core.dic' version 2.4.2 from 2011-04-26.

Automatic conversion script
Id: cif_fix_values 1891 2012-01-12 08:04:46Z andrius 
;
_cod_original_cell_volume        1552.2(3)
_cod_original_sg_symbol_H-M      P2(1)/c
_cod_database_code               7211422
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -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
Zn Zn 0.387918(16) 0.49579(3) 0.233721(18) 0.02526(10) Uani 1 1 d .
O1 O 0.0113(12) -0.077(3) 0.1282(12) 0.078(4) Uani 0.50 1 d P
O1' O 0.0291(12) -0.121(3) 0.1680(12) 0.085(5) Uani 0.50 1 d P
O2 O 0.46717(11) 0.2384(2) 0.23428(12) 0.0326(4) Uani 1 1 d .
O3 O 0.53272(10) 0.0936(2) 0.13772(12) 0.0316(4) Uani 1 1 d .
O4 O 0.31991(11) 0.7317(2) 0.16603(12) 0.0343(4) Uani 1 1 d .
O5 O 0.26832(13) 0.8727(3) 0.01667(14) 0.0480(5) Uani 1 1 d .
N1 N 0.28057(12) 0.3649(3) 0.24617(14) 0.0275(4) Uani 1 1 d .
N2 N 0.14432(14) -0.0146(3) 0.1201(2) 0.0471(6) Uani 1 1 d .
H2A H 0.1763 -0.0379 0.0829 0.057 Uiso 1 1 calc R
N3 N 0.39028(12) 0.4699(2) 0.09104(14) 0.0244(4) Uani 1 1 d .
C1 C 0.24017(17) 0.4207(4) 0.3108(2) 0.0397(6) Uani 1 1 d .
H1A H 0.2646 0.5160 0.3550 0.048 Uiso 1 1 calc R
C2 C 0.16343(19) 0.3404(4) 0.3133(2) 0.0529(8) Uani 1 1 d .
H2B H 0.1359 0.3840 0.3577 0.063 Uiso 1 1 calc R
C3 C 0.12731(18) 0.1967(4) 0.2508(2) 0.0524(8) Uani 1 1 d .
H3A H 0.0754 0.1420 0.2522 0.063 Uiso 1 1 calc R
C4 C 0.17013(15) 0.1340(3) 0.1847(2) 0.0364(6) Uani 1 1 d .
C5 C 0.24608(15) 0.2242(3) 0.18479(18) 0.0302(5) Uani 1 1 d .
H5A H 0.2744 0.1853 0.1402 0.036 Uiso 1 1 calc R
C6 C 0.0748(2) -0.1272(4) 0.1086(3) 0.0638(10) Uani 1 1 d .
C7 C 0.0725(2) -0.2876(5) 0.0405(3) 0.0741(12) Uani 1 1 d .
H7A H 0.0650 -0.2435 -0.0273 0.089 Uiso 1 1 calc R
H7B H 0.1288 -0.3503 0.0652 0.089 Uiso 1 1 calc R
C8 C 0.00014(19) -0.4201(4) 0.0347(3) 0.0547(8) Uani 1 1 d .
H8A H -0.0564 -0.3582 0.0097 0.066 Uiso 1 1 calc R
H8B H 0.0075 -0.4652 0.1023 0.066 Uiso 1 1 calc R
C9 C 0.47991(14) 0.2104(3) 0.15235(17) 0.0266(5) Uani 1 1 d .
C10 C 0.43106(14) 0.3318(3) 0.06355(16) 0.0243(5) Uani 1 1 d .
C11 C 0.43108(15) 0.3147(3) -0.03511(17) 0.0288(5) Uani 1 1 d .
H11A H 0.4593 0.2179 -0.0543 0.035 Uiso 1 1 calc R
C12 C 0.38743(16) 0.4474(3) -0.10444(17) 0.0326(5) Uani 1 1 d .
H12A H 0.3867 0.4406 -0.1712 0.039 Uiso 1 1 calc R
C13 C 0.34511(15) 0.5894(3) -0.07485(17) 0.0322(5) Uani 1 1 d .
H13A H 0.3150 0.6774 -0.1214 0.039 Uiso 1 1 calc R
C14 C 0.34827(14) 0.5984(3) 0.02552(17) 0.0261(5) Uani 1 1 d .
C15 C 0.30907(15) 0.7488(3) 0.07262(18) 0.0317(5) Uani 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'
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 Zn N3 136.11(7) 2_655 .
O3 Zn N1 113.97(7) 2_655 .
N3 Zn N1 109.62(7) . .
O3 Zn O4 100.98(7) 2_655 .
N3 Zn O4 79.09(7) . .
N1 Zn O4 95.89(7) . .
O3 Zn O2 96.36(7) 2_655 .
N3 Zn O2 74.38(6) . .
N1 Zn O2 95.37(7) . .
O4 Zn O2 153.34(6) . .
O1' O1 C6 83(4) . .
O1 O1' C6 68(3) . .
C9 O2 Zn 113.38(14) . .
C9 O3 Zn 111.43(14) . 2_645
C15 O4 Zn 114.80(14) . .
C1 N1 C5 118.6(2) . .
C1 N1 Zn 121.80(16) . .
C5 N1 Zn 119.51(15) . .
C6 N2 C4 127.8(2) . .
C6 N2 H2A 116.1 . .
C4 N2 H2A 116.1 . .
C14 N3 C10 121.84(19) . .
C14 N3 Zn 116.16(15) . .
C10 N3 Zn 122.00(15) . .
N1 C1 C2 121.6(2) . .
N1 C1 H1A 119.2 . .
C2 C1 H1A 119.2 . .
C3 C2 C1 120.4(2) . .
C3 C2 H2B 119.8 . .
C1 C2 H2B 119.8 . .
C2 C3 C4 118.6(2) . .
C2 C3 H3A 120.7 . .
C4 C3 H3A 120.7 . .
C5 C4 N2 116.7(2) . .
C5 C4 C3 117.7(2) . .
N2 C4 C3 125.6(2) . .
N1 C5 C4 123.1(2) . .
N1 C5 H5A 118.5 . .
C4 C5 H5A 118.5 . .
O1 C6 O1' 28.9(13) . .
O1 C6 N2 120.8(10) . .
O1' C6 N2 121.9(9) . .
O1 C6 C7 122.8(10) . .
O1' C6 C7 122.7(9) . .
N2 C6 C7 113.5(3) . .
C8 C7 C6 113.5(3) . .
C8 C7 H7A 108.9 . .
C6 C7 H7A 108.9 . .
C8 C7 H7B 108.9 . .
C6 C7 H7B 108.9 . .
H7A C7 H7B 107.7 . .
C7 C8 C8 112.0(3) . 3_545
C7 C8 H8A 109.2 . .
C8 C8 H8A 109.2 3_545 .
C7 C8 H8B 109.2 . .
C8 C8 H8B 109.2 3_545 .
H8A C8 H8B 107.9 . .
O2 C9 O3 125.7(2) . .
O2 C9 C10 117.10(19) . .
O3 C9 C10 117.19(19) . .
N3 C10 C11 121.3(2) . .
N3 C10 C9 112.50(18) . .
C11 C10 C9 126.1(2) . .
C10 C11 C12 117.6(2) . .
C10 C11 H11A 121.2 . .
C12 C11 H11A 121.2 . .
C13 C12 C11 120.4(2) . .
C13 C12 H12A 119.8 . .
C11 C12 H12A 119.8 . .
C12 C13 C14 118.8(2) . .
C12 C13 H13A 120.6 . .
C14 C13 H13A 120.6 . .
N3 C14 C13 120.0(2) . .
N3 C14 C15 113.90(19) . .
C13 C14 C15 126.0(2) . .
O5 C15 O4 126.0(2) . .
O5 C15 C14 118.0(2) . .
O4 C15 C14 116.0(2) . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Zn O3 1.9590(15) 2_655
Zn N3 2.0142(18) .
Zn N1 2.0293(18) .
Zn O4 2.0989(16) .
Zn O2 2.2780(16) .
O1 O1' 0.62(3) .
O1 C6 1.197(19) .
O1' C6 1.277(19) .
O2 C9 1.244(3) .
O3 C9 1.269(3) .
O3 Zn 1.9590(15) 2_645
O4 C15 1.263(3) .
O5 C15 1.236(3) .
N1 C1 1.338(3) .
N1 C5 1.339(3) .
N2 C6 1.355(3) .
N2 C4 1.389(3) .
N2 H2A 0.8600 .
N3 C14 1.331(3) .
N3 C10 1.332(3) .
C1 C2 1.375(4) .
C1 H1A 0.9300 .
C2 C3 1.371(4) .
C2 H2B 0.9300 .
C3 C4 1.399(4) .
C3 H3A 0.9300 .
C4 C5 1.386(3) .
C5 H5A 0.9300 .
C6 C7 1.508(4) .
C7 C8 1.496(4) .
C7 H7A 0.9700 .
C7 H7B 0.9700 .
C8 C8 1.523(5) 3_545
C8 H8A 0.9700 .
C8 H8B 0.9700 .
C9 C10 1.517(3) .
C10 C11 1.383(3) .
C11 C12 1.388(3) .
C11 H11A 0.9300 .
C12 C13 1.381(3) .
C12 H12A 0.9300 .
C13 C14 1.387(3) .
C13 H13A 0.9300 .
C14 C15 1.526(3) .
