#------------------------------------------------------------------------------
#$Date: 2016-03-26 22:18:41 +0200 (Sat, 26 Mar 2016) $
#$Revision: 180499 $
#$URL: svn://www.crystallography.net/cod/cif/7/21/68/7216815.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_7216815
loop_
_publ_author_name
'Yang, Yan'
'Yang, Jin'
'Du, Peng'
'Liu, Ying-Ying'
'Ma, Jian-Fang'
_publ_section_title
;
 A series of metal--organic frameworks based on a semi-rigid bifunctional
 ligand 5-[(1H-1,2,4-triazol-1-yl)methoxy] isophthalic acid and flexible
 N-donor bridging ligands
;
_journal_issue                   28
_journal_name_full               CrystEngComm
_journal_page_first              6380
_journal_paper_doi               10.1039/c3ce42625d
_journal_volume                  16
_journal_year                    2014
_chemical_formula_moiety         'C32 H28 N10 O10 Zn2, H2O'
_chemical_formula_sum            'C32 H30 N10 O11 Zn2'
_chemical_formula_weight         861.40
_chemical_name_systematic
;
 ?
;
_space_group_IT_number           15
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-C 2yc'
_symmetry_space_group_name_H-M   'C 1 2/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
_cell_angle_beta                 112.071(6)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   18.5740(10)
_cell_length_b                   11.8625(6)
_cell_length_c                   16.8934(8)
_cell_measurement_reflns_used    1828
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      29.1116
_cell_measurement_theta_min      2.6775
_cell_volume                     3449.4(3)
_computing_cell_refinement
'CrysAlisPro(1.171.35.21) (Agilent Tech., 2012)'
_computing_data_collection
'CrysAlisPro(1.171.35.21) (Agilent Tech., 2012)'
_computing_data_reduction
'CrysAlisPro(1.171.35.21) (Agilent Tech., 2012)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 2008)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full 0.995
_diffrn_measured_fraction_theta_max 0.973
_diffrn_measurement_device_type  'Oxford Diffraction Gemini R Ultra'
_diffrn_measurement_method       'ω scan'
_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  0.0385
_diffrn_reflns_av_sigmaI/netI    0.0703
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_h_min       -23
_diffrn_reflns_limit_k_max       11
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_l_max       21
_diffrn_reflns_limit_l_min       -21
_diffrn_reflns_number            6850
_diffrn_reflns_theta_full        25.00
_diffrn_reflns_theta_max         27.10
_diffrn_reflns_theta_min         2.68
_exptl_absorpt_coefficient_mu    1.468
_exptl_absorpt_correction_T_max  0.7288
_exptl_absorpt_correction_T_min  0.6840
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
CrysAlis (Oxford Diffraction, 2006)
;
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.659
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             1760
_exptl_crystal_size_max          0.28
_exptl_crystal_size_mid          0.26
_exptl_crystal_size_min          0.23
_refine_diff_density_max         0.902
_refine_diff_density_min         -0.555
_refine_diff_density_rms         0.081
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.018
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     249
_refine_ls_number_reflns         3706
_refine_ls_number_restraints     6
_refine_ls_restrained_S_all      1.017
_refine_ls_R_factor_all          0.0789
_refine_ls_R_factor_gt           0.0472
_refine_ls_shift/su_max          0.006
_refine_ls_shift/su_mean         0.001
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.0402P)²+0.0000P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0909
_refine_ls_wR_factor_ref         0.1058
_reflns_number_gt                2596
_reflns_number_total             3706
_reflns_threshold_expression     >2σ(I)
_cod_data_source_file            c3ce42625d3.cif
_cod_data_source_block           Compound-8
_cod_database_code               7216815
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, y, -z+1/2'
'x+1/2, y+1/2, z'
'-x+1/2, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -y, z-1/2'
'-x+1/2, -y+1/2, -z'
'x+1/2, -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
Zn1 Zn 0.28677(2) 0.23064(4) 0.70386(2) 0.03054(15) Uani 1 1 d .
C1 C 0.05790(19) 0.3151(3) 0.5707(2) 0.0285(8) Uani 1 1 d .
C2 C 0.0154(2) 0.3302(3) 0.4836(2) 0.0319(8) Uani 1 1 d .
H2 H 0.0416 0.3410 0.4468 0.038 Uiso 1 1 calc R
C3 C -0.0650(2) 0.3295(3) 0.45106(19) 0.0316(8) Uani 1 1 d .
C4 C -0.1043(2) 0.3181(3) 0.5062(2) 0.0319(8) Uani 1 1 d .
H4 H -0.1583 0.3182 0.4851 0.038 Uiso 1 1 calc R
C5 C -0.06221(19) 0.3066(3) 0.5929(2) 0.0287(8) Uani 1 1 d .
C6 C 0.01807(19) 0.3039(3) 0.6250(2) 0.0315(8) Uani 1 1 d .
H6 H 0.0454 0.2945 0.6833 0.038 Uiso 1 1 calc R
C7 C 0.1439(2) 0.2993(3) 0.6010(2) 0.0327(8) Uani 1 1 d .
C8 C -0.1076(2) 0.3291(3) 0.3556(2) 0.0343(8) Uani 1 1 d .
C9 C -0.1760(2) 0.2928(3) 0.6305(2) 0.0347(9) Uani 1 1 d .
H9A H -0.1897 0.2578 0.6748 0.042 Uiso 1 1 calc R
H9B H -0.2008 0.2505 0.5781 0.042 Uiso 1 1 calc R
C10 C -0.2506(2) 0.5579(4) 0.5567(2) 0.0443(10) Uani 1 1 d .
H10 H -0.2758 0.6107 0.5147 0.053 Uiso 1 1 calc R
C11 C -0.1899(2) 0.4876(3) 0.6767(2) 0.0405(10) Uani 1 1 d .
H11 H -0.1635 0.4768 0.7350 0.049 Uiso 1 1 calc R
C12 C 0.4126(2) 0.3389(3) 0.6606(2) 0.0355(9) Uani 1 1 d .
H12 H 0.4360 0.2699 0.6593 0.043 Uiso 1 1 calc R
C13 C 0.3895(3) 0.5182(4) 0.6528(3) 0.0558(12) Uani 1 1 d .
H13 H 0.3929 0.5955 0.6453 0.067 Uiso 1 1 calc R
C14 C 0.3370(2) 0.4646(3) 0.6764(3) 0.0487(10) Uani 1 1 d .
H14 H 0.2970 0.4994 0.6877 0.058 Uiso 1 1 calc R
C15 C 0.4990(2) 0.4571(4) 0.6099(2) 0.0468(10) Uani 1 1 d .
H15A H 0.5302 0.3894 0.6176 0.056 Uiso 1 1 calc R
H15B H 0.5325 0.5168 0.6430 0.056 Uiso 1 1 calc R
C16 C 0.4678(2) 0.4896(3) 0.5168(2) 0.0424(10) Uani 1 1 d .
H16A H 0.4367 0.5574 0.5091 0.051 Uiso 1 1 calc R
H16B H 0.4342 0.4299 0.4836 0.051 Uiso 1 1 calc R
N1 N -0.20376(17) 0.4076(3) 0.61801(17) 0.0339(7) Uani 1 1 d .
N2 N -0.2430(2) 0.4523(3) 0.53938(18) 0.0473(9) Uani 1 1 d .
N3 N -0.21873(17) 0.5842(3) 0.64088(17) 0.0371(8) Uani 1 1 d .
N4 N 0.35115(17) 0.3515(3) 0.68121(17) 0.0339(7) Uani 1 1 d .
N5 N 0.43696(18) 0.4369(3) 0.64209(18) 0.0376(7) Uani 1 1 d .
O1 O 0.18118(13) 0.2878(2) 0.68284(14) 0.0390(6) Uani 1 1 d .
O2 O 0.17578(15) 0.2915(2) 0.54956(15) 0.0485(7) Uani 1 1 d .
O3 O -0.07110(15) 0.3442(3) 0.30870(15) 0.0508(8) Uani 1 1 d .
O4 O -0.18002(14) 0.3057(2) 0.32759(14) 0.0427(7) Uani 1 1 d .
O5 O -0.09467(14) 0.2893(2) 0.65400(14) 0.0354(6) Uani 1 1 d .
O1W O 0.0000 0.486(3) 0.2500 0.68(2) Uani 1 2 d SU
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
O1 Zn1 O4 99.08(10) . 8_556
O1 Zn1 N4 110.18(12) . .
O4 Zn1 N4 112.67(11) 8_556 .
O1 Zn1 N3 110.49(11) . 3_545
O4 Zn1 N3 107.52(12) 8_556 3_545
N4 Zn1 N3 115.64(12) . 3_545
C6 C1 C2 118.7(3) . .
C6 C1 C7 122.0(3) . .
C2 C1 C7 119.0(3) . .
C3 C2 C1 121.0(3) . .
C3 C2 H2 119.5 . .
C1 C2 H2 119.5 . .
C2 C3 C4 119.7(3) . .
C2 C3 C8 118.7(3) . .
C4 C3 C8 121.4(3) . .
C5 C4 C3 119.3(3) . .
C5 C4 H4 120.4 . .
C3 C4 H4 120.4 . .
C6 C5 C4 121.0(3) . .
C6 C5 O5 114.2(3) . .
C4 C5 O5 124.7(3) . .
C5 C6 C1 120.3(3) . .
C5 C6 H6 119.8 . .
C1 C6 H6 119.8 . .
O2 C7 O1 122.7(3) . .
O2 C7 C1 120.4(3) . .
O1 C7 C1 116.8(3) . .
O3 C8 O4 123.3(3) . .
O3 C8 C3 119.5(3) . .
O4 C8 C3 117.0(3) . .
O5 C9 N1 110.8(3) . .
O5 C9 H9A 109.5 . .
N1 C9 H9A 109.5 . .
O5 C9 H9B 109.5 . .
N1 C9 H9B 109.5 . .
H9A C9 H9B 108.1 . .
N2 C10 N3 114.4(3) . .
N2 C10 H10 122.8 . .
N3 C10 H10 122.8 . .
N3 C11 N1 110.5(3) . .
N3 C11 H11 124.8 . .
N1 C11 H11 124.8 . .
N4 C12 N5 111.6(3) . .
N4 C12 H12 124.2 . .
N5 C12 H12 124.2 . .
C14 C13 N5 106.4(4) . .
C14 C13 H13 126.8 . .
N5 C13 H13 126.8 . .
C13 C14 N4 109.7(4) . .
C13 C14 H14 125.1 . .
N4 C14 H14 125.1 . .
N5 C15 C16 112.4(3) . .
N5 C15 H15A 109.1 . .
C16 C15 H15A 109.1 . .
N5 C15 H15B 109.1 . .
C16 C15 H15B 109.1 . .
H15A C15 H15B 107.9 . .
C15 C16 C16 112.4(4) . 5_666
C15 C16 H16A 109.1 . .
C16 C16 H16A 109.1 5_666 .
C15 C16 H16B 109.1 . .
C16 C16 H16B 109.1 5_666 .
H16A C16 H16B 107.9 . .
C11 N1 N2 109.5(3) . .
C11 N1 C9 127.4(3) . .
N2 N1 C9 122.8(3) . .
C10 N2 N1 102.7(3) . .
C11 N3 C10 103.0(3) . .
C11 N3 Zn1 125.3(2) . 3_455
C10 N3 Zn1 131.7(3) . 3_455
C12 N4 C14 105.2(3) . .
C12 N4 Zn1 127.5(3) . .
C14 N4 Zn1 127.0(3) . .
C12 N5 C13 107.1(3) . .
C12 N5 C15 128.0(3) . .
C13 N5 C15 124.8(3) . .
C7 O1 Zn1 108.8(2) . .
C8 O4 Zn1 107.7(2) . 8_455
C5 O5 C9 120.2(2) . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Zn1 O1 1.977(2) .
Zn1 O4 1.992(2) 8_556
Zn1 N4 1.994(3) .
Zn1 N3 2.020(3) 3_545
C1 C6 1.384(4) .
C1 C2 1.395(4) .
C1 C7 1.495(5) .
C2 C3 1.385(5) .
C2 H2 0.9300 .
C3 C4 1.389(5) .
C3 C8 1.505(4) .
C4 C5 1.383(4) .
C4 H4 0.9300 .
C5 C6 1.382(4) .
C5 O5 1.392(4) .
C6 H6 0.9300 .
C7 O2 1.225(4) .
C7 O1 1.300(4) .
C8 O3 1.235(4) .
C8 O4 1.277(4) .
C9 O5 1.411(4) .
C9 N1 1.442(4) .
C9 H9A 0.9700 .
C9 H9B 0.9700 .
C10 N2 1.306(5) .
C10 N3 1.356(4) .
C10 H10 0.9300 .
C11 N3 1.312(4) .
C11 N1 1.326(4) .
C11 H11 0.9300 .
C12 N4 1.321(4) .
C12 N5 1.327(4) .
C12 H12 0.9300 .
C13 C14 1.345(6) .
C13 N5 1.364(5) .
C13 H13 0.9300 .
C14 N4 1.365(5) .
C14 H14 0.9300 .
C15 N5 1.468(5) .
C15 C16 1.508(5) .
C15 H15A 0.9700 .
C15 H15B 0.9700 .
C16 C16 1.524(7) 5_666
C16 H16A 0.9700 .
C16 H16B 0.9700 .
N1 N2 1.360(4) .
N3 Zn1 2.020(3) 3_455
O4 Zn1 1.992(2) 8_455
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
C6 C1 C2 C3 -2.6(5) . .
C7 C1 C2 C3 170.9(3) . .
C1 C2 C3 C4 2.6(5) . .
C1 C2 C3 C8 -171.2(3) . .
C2 C3 C4 C5 -0.6(5) . .
C8 C3 C4 C5 173.0(3) . .
C3 C4 C5 C6 -1.4(5) . .
C3 C4 C5 O5 -176.8(3) . .
C4 C5 C6 C1 1.4(5) . .
O5 C5 C6 C1 177.3(3) . .
C2 C1 C6 C5 0.6(5) . .
C7 C1 C6 C5 -172.7(3) . .
C6 C1 C7 O2 168.0(4) . .
C2 C1 C7 O2 -5.3(5) . .
C6 C1 C7 O1 -8.0(5) . .
C2 C1 C7 O1 178.7(3) . .
C2 C3 C8 O3 -9.3(5) . .
C4 C3 C8 O3 176.9(4) . .
C2 C3 C8 O4 166.3(3) . .
C4 C3 C8 O4 -7.4(5) . .
N5 C13 C14 N4 0.5(5) . .
N5 C15 C16 C16 -179.9(4) . 5_666
N3 C11 N1 N2 0.5(4) . .
N3 C11 N1 C9 174.2(3) . .
O5 C9 N1 C11 -66.9(5) . .
O5 C9 N1 N2 106.1(4) . .
N3 C10 N2 N1 0.3(5) . .
C11 N1 N2 C10 -0.5(4) . .
C9 N1 N2 C10 -174.5(3) . .
N1 C11 N3 C10 -0.3(4) . .
N1 C11 N3 Zn1 179.5(2) . 3_455
N2 C10 N3 C11 0.0(5) . .
N2 C10 N3 Zn1 -179.7(3) . 3_455
N5 C12 N4 C14 -0.9(4) . .
N5 C12 N4 Zn1 173.9(2) . .
C13 C14 N4 C12 0.2(5) . .
C13 C14 N4 Zn1 -174.6(3) . .
O1 Zn1 N4 C12 -155.7(3) . .
O4 Zn1 N4 C12 94.7(3) 8_556 .
N3 Zn1 N4 C12 -29.6(3) 3_545 .
O1 Zn1 N4 C14 18.1(3) . .
O4 Zn1 N4 C14 -91.6(3) 8_556 .
N3 Zn1 N4 C14 144.2(3) 3_545 .
N4 C12 N5 C13 1.2(4) . .
N4 C12 N5 C15 -174.6(3) . .
C14 C13 N5 C12 -1.0(5) . .
C14 C13 N5 C15 175.0(4) . .
C16 C15 N5 C12 106.3(4) . .
C16 C15 N5 C13 -68.8(5) . .
O2 C7 O1 Zn1 -10.1(4) . .
C1 C7 O1 Zn1 165.9(2) . .
O4 Zn1 O1 C7 -169.6(2) 8_556 .
N4 Zn1 O1 C7 72.1(2) . .
N3 Zn1 O1 C7 -56.9(3) 3_545 .
O3 C8 O4 Zn1 11.1(5) . 8_455
C3 C8 O4 Zn1 -164.4(2) . 8_455
C6 C5 O5 C9 178.3(3) . .
C4 C5 O5 C9 -6.0(5) . .
N1 C9 O5 C5 -76.0(4) . .
