#------------------------------------------------------------------------------
#$Date: 2016-02-16 03:10:39 +0200 (Tue, 16 Feb 2016) $
#$Revision: 176453 $
#$URL: svn://www.crystallography.net/cod/cif/7/21/06/7210625.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_7210625
loop_
_publ_author_name
'Yuan, Fei'
'Xie, Juan'
'Hu, Huai-Ming'
'Yuan, Chun-Mei'
'Xu, Bing'
'Yang, Meng-Lin'
'Dong, Fa-Xin'
'Xue, Gang-Lin'
_publ_section_title
;
 Effect of pH/metal ion on the structure of metal--organic frameworks
 based on novel bifunctionalized ligand
 4′-carboxy-4,2′:6′,4′′-terpyridine
;
_journal_issue                   7
_journal_name_full               CrystEngComm
_journal_page_first              1460
_journal_paper_doi               10.1039/c2ce26171e
_journal_volume                  15
_journal_year                    2013
_chemical_formula_sum            'C17 H10 N3 O4.5 Zn'
_chemical_formula_weight         393.65
_chemical_name_systematic
;
?
;
_space_group_IT_number           12
_symmetry_space_group_name_Hall  '-C 2y'
_symmetry_space_group_name_H-M   'C 1 2/m 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                 116.127(4)
_cell_angle_gamma                90.00
_cell_formula_units_Z            8
_cell_length_a                   19.926(7)
_cell_length_b                   22.305(8)
_cell_length_c                   11.721(4)
_cell_measurement_reflns_used    3524
_cell_measurement_temperature    296(2)
_cell_measurement_theta_max      25.10
_cell_measurement_theta_min      1.96
_cell_volume                     4677(3)
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      296(2)
_diffrn_measured_fraction_theta_full 0.987
_diffrn_measured_fraction_theta_max 0.987
_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  0.0233
_diffrn_reflns_av_sigmaI/netI    0.0281
_diffrn_reflns_limit_h_max       23
_diffrn_reflns_limit_h_min       -23
_diffrn_reflns_limit_k_max       26
_diffrn_reflns_limit_k_min       -25
_diffrn_reflns_limit_l_max       13
_diffrn_reflns_limit_l_min       -12
_diffrn_reflns_number            11485
_diffrn_reflns_theta_full        25.05
_diffrn_reflns_theta_max         25.05
_diffrn_reflns_theta_min         2.92
_exptl_absorpt_coefficient_mu    1.072
_exptl_absorpt_correction_T_max  0.9019
_exptl_absorpt_correction_T_min  0.7973
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   SADABS
_exptl_crystal_colour            pink
_exptl_crystal_density_diffrn    1.118
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             1592
_exptl_crystal_size_max          0.27
_exptl_crystal_size_mid          0.19
_exptl_crystal_size_min          0.12
_refine_diff_density_max         0.997
_refine_diff_density_min         -0.362
_refine_diff_density_rms         0.099
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.122
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     250
_refine_ls_number_reflns         4211
_refine_ls_number_restraints     19
_refine_ls_restrained_S_all      1.120
_refine_ls_R_factor_all          0.0649
_refine_ls_R_factor_gt           0.0566
_refine_ls_shift/su_max          0.024
_refine_ls_shift/su_mean         0.001
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.1171P)²+9.1815P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1856
_refine_ls_wR_factor_ref         0.1943
_reflns_number_gt                3531
_reflns_number_total             4211
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            c2ce26171e.txt
_cod_data_source_block           nw0746
_cod_depositor_comments
;
The following automatic conversions were performed:

'_refine_ls_hydrogen_treatment' value 'CONSTR' changed to 'constr'
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_sg_symbol_H-M      C2/M
_cod_original_formula_sum        'C17 H10 N3 O4.50 Zn'
_cod_database_code               7210625
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, y, -z'
'x+1/2, y+1/2, z'
'-x+1/2, y+1/2, -z'
'-x, -y, -z'
'x, -y, z'
'-x+1/2, -y+1/2, -z'
'x+1/2, -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
Zn1 Zn 0.31688(2) 0.12231(2) 0.11810(4) 0.0415(2) Uani 1 1 d .
N1 N 0.28422(19) 0.14300(17) 0.9284(3) 0.0447(8) Uani 1 1 d .
N2 N 0.1432(2) 0.20843(17) 0.4770(3) 0.0503(9) Uani 1 1 d .
N3 N -0.08853(19) 0.32045(16) 0.1926(3) 0.0482(8) Uani 1 1 d .
O1 O 0.3163(2) 0.12410(17) 0.3102(4) 0.0664(10) Uani 1 1 d .
O2 O 0.23608(18) 0.17564(15) 0.1480(3) 0.0582(8) Uani 1 1 d .
O3 O 0.24159(15) 0.04976(14) 0.0707(3) 0.0563(8) Uani 1 1 d .
O4 O 0.39015(15) 0.05003(13) 0.1500(3) 0.0509(7) Uani 1 1 d .
C1 C 0.3275(3) 0.1312(2) 0.8714(4) 0.0559(11) Uani 1 1 d .
H1 H 0.3749 0.1153 0.9195 0.067 Uiso 1 1 calc R
C2 C 0.3050(3) 0.1416(3) 0.7434(4) 0.0592(12) Uani 1 1 d .
H2 H 0.3368 0.1325 0.7070 0.071 Uiso 1 1 calc R
C3 C 0.2350(2) 0.1654(2) 0.6697(4) 0.0465(9) Uani 1 1 d .
C4 C 0.1914(3) 0.1779(3) 0.7305(4) 0.0625(13) Uani 1 1 d .
H4 H 0.1441 0.1944 0.6852 0.075 Uiso 1 1 calc R
C5 C 0.2170(3) 0.1661(2) 0.8569(4) 0.0594(12) Uani 1 1 d .
H5 H 0.1859 0.1746 0.8951 0.071 Uiso 1 1 calc R
C6 C 0.2077(2) 0.1788(2) 0.5316(4) 0.0470(10) Uani 1 1 d .
C7 C 0.2476(2) 0.1602(2) 0.4641(4) 0.0505(10) Uani 1 1 d .
H7 H 0.2923 0.1392 0.5045 0.061 Uiso 1 1 calc R
C8 C 0.2187(2) 0.1742(2) 0.3362(4) 0.0503(10) Uani 1 1 d .
C9 C 0.1510(2) 0.2037(2) 0.2790(4) 0.0514(10) Uani 1 1 d .
H9 H 0.1299 0.2125 0.1926 0.062 Uiso 1 1 calc R
C10 C 0.1148(2) 0.2203(2) 0.3521(4) 0.0497(10) Uani 1 1 d .
C11 C -0.0766(3) 0.2752(2) 0.1288(4) 0.0535(11) Uani 1 1 d .
H11 H -0.1139 0.2659 0.0484 0.064 Uiso 1 1 calc R
C12 C -0.0120(3) 0.2415(2) 0.1764(4) 0.0573(11) Uani 1 1 d .
H12 H -0.0058 0.2107 0.1284 0.069 Uiso 1 1 calc R
C13 C 0.0439(2) 0.2542(2) 0.2971(4) 0.0512(10) Uani 1 1 d .
C14 C 0.0304(3) 0.3004(2) 0.3633(4) 0.0578(12) Uani 1 1 d .
H14 H 0.0658 0.3097 0.4451 0.069 Uiso 1 1 calc R
C15 C -0.0344(3) 0.3321(2) 0.3094(4) 0.0579(12) Uani 1 1 d .
H15 H -0.0415 0.3634 0.3554 0.069 Uiso 1 1 calc R
C16 C 0.2602(3) 0.1564(2) 0.2596(4) 0.0529(11) Uani 1 1 d .
C17 C 0.2726(3) 0.0000 0.0876(5) 0.0426(12) Uani 1 2 d S
C18 C 0.3582(3) 0.0000 0.1333(5) 0.0414(12) Uani 1 2 d S
O5 O 0.3425(13) 0.0000 0.410(2) 0.174(8) Uani 0.50 2 d SPDU
O7 O 0.340(2) 0.0000 0.659(3) 0.137(11) Uani 0.25 2 d SPDU
O8 O 0.4676(15) 0.0517(13) 0.864(3) 0.067(7) Uani 0.13 1 d PU
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
N1 Zn1 O4 103.16(13) 1_554 .
N1 Zn1 O3 92.13(14) 1_554 .
O4 Zn1 O3 79.36(12) . .
N1 Zn1 N3 96.30(14) 1_554 8
O4 Zn1 N3 88.09(13) . 8
O3 Zn1 N3 166.22(13) . 8
N1 Zn1 O2 98.49(13) 1_554 .
O4 Zn1 O2 155.37(12) . .
O3 Zn1 O2 88.32(12) . .
N3 Zn1 O2 101.15(14) 8 .
N1 Zn1 O1 158.12(14) 1_554 .
O4 Zn1 O1 98.32(12) . .
O3 Zn1 O1 87.76(14) . .
N3 Zn1 O1 88.44(14) 8 .
O2 Zn1 O1 59.64(12) . .
C1 N1 C5 117.1(4) . .
C1 N1 Zn1 121.8(3) . 1_556
C5 N1 Zn1 121.0(3) . 1_556
C6 N2 C10 118.4(4) . .
C11 N3 C15 117.1(4) . .
C11 N3 Zn1 124.6(3) . 8_455
C15 N3 Zn1 118.2(3) . 8_455
C16 O1 Zn1 86.1(3) . .
C16 O2 Zn1 90.6(3) . .
C17 O3 Zn1 113.4(3) . .
C18 O4 Zn1 112.9(3) . .
N1 C1 C2 122.6(4) . .
N1 C1 H1 118.7 . .
C2 C1 H1 118.7 . .
C3 C2 C1 120.0(4) . .
C3 C2 H2 120.0 . .
C1 C2 H2 120.0 . .
C4 C3 C2 116.6(4) . .
C4 C3 C6 120.7(4) . .
C2 C3 C6 122.7(4) . .
C5 C4 C3 120.4(4) . .
C5 C4 H4 119.8 . .
C3 C4 H4 119.8 . .
N1 C5 C4 123.3(4) . .
N1 C5 H5 118.3 . .
C4 C5 H5 118.3 . .
N2 C6 C7 122.7(4) . .
N2 C6 C3 115.7(4) . .
C7 C6 C3 121.6(4) . .
C8 C7 C6 118.3(4) . .
C8 C7 H7 120.9 . .
C6 C7 H7 120.9 . .
C9 C8 C7 119.0(4) . .
C9 C8 C16 120.5(4) . .
C7 C8 C16 120.5(4) . .
C8 C9 C10 119.2(4) . .
C8 C9 H9 120.4 . .
C10 C9 H9 120.4 . .
N2 C10 C9 122.4(4) . .
N2 C10 C13 116.0(4) . .
C9 C10 C13 121.5(4) . .
N3 C11 C12 123.3(4) . .
N3 C11 H11 118.4 . .
C12 C11 H11 118.4 . .
C11 C12 C13 119.1(4) . .
C11 C12 H12 120.4 . .
C13 C12 H12 120.4 . .
C14 C13 C12 117.1(4) . .
C14 C13 C10 121.4(4) . .
C12 C13 C10 121.5(4) . .
C15 C14 C13 120.4(4) . .
C15 C14 H14 119.8 . .
C13 C14 H14 119.8 . .
N3 C15 C14 123.0(4) . .
N3 C15 H15 118.5 . .
C14 C15 H15 118.5 . .
O1 C16 O2 123.3(4) . .
O1 C16 C8 118.6(4) . .
O2 C16 C8 118.0(4) . .
O3 C17 O3 126.4(5) 6 .
O3 C17 C18 116.8(3) 6 .
O3 C17 C18 116.8(3) . .
O4 C18 O4 125.2(5) . 6
O4 C18 C17 117.4(3) . .
O4 C18 C17 117.4(3) 6 .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Zn1 N1 2.075(3) 1_554
Zn1 O4 2.095(3) .
Zn1 O3 2.108(3) .
Zn1 N3 2.120(3) 8
Zn1 O2 2.151(3) .
Zn1 O1 2.258(4) .
N1 C1 1.330(6) .
N1 C5 1.332(5) .
N1 Zn1 2.075(3) 1_556
N2 C6 1.332(5) .
N2 C10 1.343(5) .
N3 C11 1.338(6) .
N3 C15 1.344(5) .
N3 Zn1 2.120(3) 8_455
O1 C16 1.240(6) .
O2 C16 1.253(5) .
O3 C17 1.243(4) .
O4 C18 1.257(4) .
C1 C2 1.383(6) .
C1 H1 0.9300 .
C2 C3 1.382(6) .
C2 H2 0.9300 .
C3 C4 1.373(6) .
C3 C6 1.493(6) .
C4 C5 1.363(6) .
C4 H4 0.9300 .
C5 H5 0.9300 .
C6 C7 1.408(6) .
C7 C8 1.384(6) .
C7 H7 0.9300 .
C8 C9 1.381(6) .
C8 C16 1.517(6) .
C9 C10 1.391(6) .
C9 H9 0.9300 .
C10 C13 1.478(6) .
C11 C12 1.379(6) .
C11 H11 0.9300 .
C12 C13 1.391(6) .
C12 H12 0.9300 .
C13 C14 1.386(6) .
C14 C15 1.358(6) .
C14 H14 0.9300 .
C15 H15 0.9300 .
C17 O3 1.243(4) 6
C17 C18 1.546(8) .
C18 O4 1.257(4) 6
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
N1 Zn1 O1 C16 4.1(6) 1_554 .
O4 Zn1 O1 C16 -164.9(3) . .
O3 Zn1 O1 C16 -86.0(3) . .
N3 Zn1 O1 C16 107.2(3) 8 .
O2 Zn1 O1 C16 3.3(3) . .
N1 Zn1 O2 C16 177.0(3) 1_554 .
O4 Zn1 O2 C16 25.6(4) . .
O3 Zn1 O2 C16 85.1(3) . .
N3 Zn1 O2 C16 -84.8(3) 8 .
O1 Zn1 O2 C16 -3.3(3) . .
N1 Zn1 O3 C17 106.1(4) 1_554 .
O4 Zn1 O3 C17 3.1(4) . .
N3 Zn1 O3 C17 -21.7(8) 8 .
O2 Zn1 O3 C17 -155.5(4) . .
O1 Zn1 O3 C17 -95.8(4) . .
N1 Zn1 O4 C18 -92.8(4) 1_554 .
O3 Zn1 O4 C18 -3.1(3) . .
N3 Zn1 O4 C18 171.2(3) 8 .
O2 Zn1 O4 C18 58.2(5) . .
O1 Zn1 O4 C18 83.1(4) . .
C5 N1 C1 C2 -0.4(7) . .
Zn1 N1 C1 C2 176.3(4) 1_556 .
N1 C1 C2 C3 0.3(8) . .
C1 C2 C3 C4 0.3(8) . .
C1 C2 C3 C6 178.9(5) . .
C2 C3 C4 C5 -0.7(8) . .
C6 C3 C4 C5 -179.4(5) . .
C1 N1 C5 C4 -0.1(8) . .
Zn1 N1 C5 C4 -176.8(4) 1_556 .
C3 C4 C5 N1 0.7(9) . .
C10 N2 C6 C7 1.0(7) . .
C10 N2 C6 C3 -178.3(4) . .
C4 C3 C6 N2 6.6(7) . .
C2 C3 C6 N2 -172.0(5) . .
C4 C3 C6 C7 -172.7(5) . .
C2 C3 C6 C7 8.7(7) . .
N2 C6 C7 C8 0.7(7) . .
C3 C6 C7 C8 180.0(4) . .
C6 C7 C8 C9 -2.2(7) . .
C6 C7 C8 C16 178.8(4) . .
C7 C8 C9 C10 2.0(7) . .
C16 C8 C9 C10 -179.0(4) . .
C6 N2 C10 C9 -1.3(7) . .
C6 N2 C10 C13 -178.9(4) . .
C8 C9 C10 N2 -0.2(7) . .
C8 C9 C10 C13 177.3(4) . .
C15 N3 C11 C12 -1.1(7) . .
Zn1 N3 C11 C12 175.0(4) 8_455 .
N3 C11 C12 C13 0.7(8) . .
C11 C12 C13 C14 0.6(7) . .
C11 C12 C13 C10 -179.0(4) . .
N2 C10 C13 C14 38.4(7) . .
C9 C10 C13 C14 -139.3(5) . .
N2 C10 C13 C12 -141.9(5) . .
C9 C10 C13 C12 40.4(7) . .
C12 C13 C14 C15 -1.5(7) . .
C10 C13 C14 C15 178.1(5) . .
C11 N3 C15 C14 0.1(7) . .
Zn1 N3 C15 C14 -176.3(4) 8_455 .
C13 C14 C15 N3 1.2(8) . .
Zn1 O1 C16 O2 -5.9(5) . .
Zn1 O1 C16 C8 174.5(4) . .
Zn1 O2 C16 O1 6.2(5) . .
Zn1 O2 C16 C8 -174.3(4) . .
C9 C8 C16 O1 -171.8(4) . .
C7 C8 C16 O1 7.1(7) . .
C9 C8 C16 O2 8.6(7) . .
C7 C8 C16 O2 -172.5(4) . .
Zn1 O3 C17 O3 177.8(4) . 6
Zn1 O3 C17 C18 -2.7(6) . .
Zn1 O4 C18 O4 -177.8(4) . 6
Zn1 O4 C18 C17 2.6(6) . .
O3 C17 C18 O4 179.6(4) 6 .
O3 C17 C18 O4 0.0(8) . .
O3 C17 C18 O4 0.0(8) 6 6
O3 C17 C18 O4 -179.6(4) . 6
