#------------------------------------------------------------------------------
#$Date: 2016-03-26 22:18:41 +0200 (Sat, 26 Mar 2016) $
#$Revision: 180499 $
#$URL: svn://www.crystallography.net/cod/cif/7/21/68/7216814.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_7216814
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, 4H2O'
_chemical_formula_sum            'C32 H36 N10 O14 Zn2'
_chemical_formula_weight         915.45
_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                116.914(16)
_cell_angle_beta                 96.328(13)
_cell_angle_gamma                109.365(14)
_cell_formula_units_Z            1
_cell_length_a                   9.7409(14)
_cell_length_b                   10.3056(16)
_cell_length_c                   11.2358(18)
_cell_measurement_reflns_used    1540
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      29.1139
_cell_measurement_theta_min      3.5150
_cell_volume                     902.3(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 0.994
_diffrn_measured_fraction_theta_max 0.991
_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  0.0439
_diffrn_reflns_av_sigmaI/netI    0.0897
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_l_max       14
_diffrn_reflns_limit_l_min       -14
_diffrn_reflns_number            6394
_diffrn_reflns_theta_full        25.00
_diffrn_reflns_theta_max         26.37
_diffrn_reflns_theta_min         3.52
_exptl_absorpt_coefficient_mu    1.414
_exptl_absorpt_correction_T_max  0.7651
_exptl_absorpt_correction_T_min  0.6928
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
CrysAlis (Oxford Diffraction, 2006)
;
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.685
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prism
_exptl_crystal_F_000             470
_exptl_crystal_size_max          0.28
_exptl_crystal_size_mid          0.21
_exptl_crystal_size_min          0.20
_refine_diff_density_max         0.411
_refine_diff_density_min         -0.455
_refine_diff_density_rms         0.088
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.048
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     274
_refine_ls_number_reflns         3658
_refine_ls_number_restraints     6
_refine_ls_restrained_S_all      1.047
_refine_ls_R_factor_all          0.0875
_refine_ls_R_factor_gt           0.0526
_refine_ls_shift/su_max          0.007
_refine_ls_shift/su_mean         0.001
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.0204P)²+0.0000P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0769
_refine_ls_wR_factor_ref         0.0917
_reflns_number_gt                2633
_reflns_number_total             3658
_reflns_threshold_expression     >2σ(I)
_cod_data_source_file            c3ce42625d3.cif
_cod_data_source_block           Compound-7
_cod_original_cell_volume        902.3(2)
_cod_database_code               7216814
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 0.39928(5) 0.39226(5) 0.24603(5) 0.02952(15) Uani 1 1 d .
C1 C 0.3416(4) 0.8041(4) 0.3437(4) 0.0248(9) Uani 1 1 d .
C2 C 0.3653(4) 0.8997(4) 0.2845(4) 0.0262(9) Uani 1 1 d .
H2 H 0.4086 0.8773 0.2121 0.031 Uiso 1 1 calc R
C3 C 0.3256(4) 1.0267(4) 0.3315(4) 0.0267(9) Uani 1 1 d .
C4 C 0.2602(4) 1.0603(4) 0.4389(4) 0.0287(9) Uani 1 1 d .
H4 H 0.2320 1.1450 0.4703 0.034 Uiso 1 1 calc R
C5 C 0.2371(4) 0.9669(4) 0.4993(4) 0.0270(9) Uani 1 1 d .
C6 C 0.2763(4) 0.8388(4) 0.4519(4) 0.0277(9) Uani 1 1 d .
H6 H 0.2591 0.7760 0.4923 0.033 Uiso 1 1 calc R
C7 C 0.3850(4) 0.6657(4) 0.2894(4) 0.0288(9) Uani 1 1 d .
C8 C 0.3525(4) 1.1276(5) 0.2664(4) 0.0303(9) Uani 1 1 d .
C9 C 0.1707(5) 1.1441(5) 0.6836(4) 0.0360(10) Uani 1 1 d .
H9A H 0.0779 1.1432 0.6411 0.043 Uiso 1 1 calc R
H9B H 0.2578 1.2263 0.6855 0.043 Uiso 1 1 calc R
C10 C 0.1156(5) 1.1691(5) 0.9907(5) 0.0399(11) Uani 1 1 d .
H10 H 0.0586 1.1449 1.0451 0.048 Uiso 1 1 calc R
C11 C 0.3000(5) 1.2720(5) 0.9342(5) 0.0342(10) Uani 1 1 d .
H11 H 0.3963 1.3318 0.9357 0.041 Uiso 1 1 calc R
C12 C 0.6787(5) 0.4055(5) 0.1585(5) 0.0416(11) Uani 1 1 d .
H12 H 0.6234 0.3556 0.0648 0.050 Uiso 1 1 calc R
C13 C 0.8656(5) 0.5145(5) 0.3448(5) 0.0436(11) Uani 1 1 d .
H13 H 0.9620 0.5551 0.4059 0.052 Uiso 1 1 calc R
C14 C 0.7372(5) 0.5118(5) 0.3794(5) 0.0426(11) Uani 1 1 d .
H14 H 0.7304 0.5508 0.4700 0.051 Uiso 1 1 calc R
C15 C 0.9253(5) 0.4162(5) 0.1136(5) 0.0441(12) Uani 1 1 d .
H15A H 0.8775 0.3036 0.0392 0.053 Uiso 1 1 calc R
H15B H 1.0227 0.4379 0.1689 0.053 Uiso 1 1 calc R
C16 C 0.9526(5) 0.5199(5) 0.0496(4) 0.0408(11) Uani 1 1 d .
H16A H 1.0058 0.6326 0.1237 0.049 Uiso 1 1 calc R
H16B H 0.8551 0.5027 -0.0016 0.049 Uiso 1 1 calc R
N1 N 0.1786(4) 1.1778(4) 0.8228(4) 0.0310(8) Uani 1 1 d .
N2 N 0.0549(4) 1.1072(4) 0.8561(4) 0.0412(9) Uani 1 1 d .
N3 N 0.2655(4) 1.2699(4) 1.0449(3) 0.0296(8) Uani 1 1 d .
N4 N 0.6187(4) 0.4437(4) 0.2623(4) 0.0332(8) Uani 1 1 d .
N5 N 0.8270(4) 0.4465(4) 0.2036(4) 0.0362(9) Uani 1 1 d .
O1 O 0.3548(3) 0.5788(3) 0.3444(3) 0.0346(7) Uani 1 1 d .
O2 O 0.4448(3) 0.6402(3) 0.1946(3) 0.0386(7) Uani 1 1 d .
O3 O 0.4005(4) 1.0884(3) 0.1639(3) 0.0495(9) Uani 1 1 d .
O4 O 0.3272(3) 1.2528(3) 0.3225(3) 0.0328(7) Uani 1 1 d .
O5 O 0.1711(3) 0.9915(3) 0.6053(3) 0.0411(8) Uani 1 1 d .
O1W O 0.3219(5) 0.9480(5) -0.1310(4) 0.0815(12) Uani 1 1 d D
H2A H 0.9032(15) 0.213(6) 0.268(7) 0.122 Uiso 1 1 d D
H1A H 0.398(4) 0.930(7) -0.150(5) 0.122 Uiso 1 1 d D
O2W O 1.0006(5) 0.2567(5) 0.2846(5) 0.0836(12) Uani 1 1 d D
H2B H 1.044(5) 0.201(6) 0.295(7) 0.125 Uiso 1 1 d D
H1B H 0.317(6) 0.968(8) -0.050(3) 0.125 Uiso 1 1 d 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
O1 Zn1 O4 107.63(9) . 1_545
O1 Zn1 N4 115.33(12) . .
O4 Zn1 N4 108.47(11) 1_545 .
O1 Zn1 N3 105.52(12) . 1_544
O4 Zn1 N3 106.98(12) 1_545 1_544
N4 Zn1 N3 112.52(13) . 1_544
C6 C1 C2 118.8(3) . .
C6 C1 C7 121.4(3) . .
C2 C1 C7 119.8(3) . .
C3 C2 C1 121.1(3) . .
C3 C2 H2 119.4 . .
C1 C2 H2 119.4 . .
C2 C3 C4 119.8(3) . .
C2 C3 C8 120.1(3) . .
C4 C3 C8 120.1(3) . .
C5 C4 C3 119.7(3) . .
C5 C4 H4 120.2 . .
C3 C4 H4 120.2 . .
O5 C5 C4 123.1(3) . .
O5 C5 C6 116.3(3) . .
C4 C5 C6 120.6(3) . .
C5 C6 C1 120.0(3) . .
C5 C6 H6 120.0 . .
C1 C6 H6 120.0 . .
O2 C7 O1 123.8(3) . .
O2 C7 C1 119.5(3) . .
O1 C7 C1 116.7(3) . .
O3 C8 O4 123.5(3) . .
O3 C8 C3 119.0(3) . .
O4 C8 C3 117.5(3) . .
O5 C9 N1 108.0(3) . .
O5 C9 H9A 110.1 . .
N1 C9 H9A 110.1 . .
O5 C9 H9B 110.1 . .
N1 C9 H9B 110.1 . .
H9A C9 H9B 108.4 . .
N2 C10 N3 115.6(3) . .
N2 C10 H10 122.2 . .
N3 C10 H10 122.2 . .
N1 C11 N3 110.3(3) . .
N1 C11 H11 124.9 . .
N3 C11 H11 124.9 . .
N4 C12 N5 112.1(4) . .
N4 C12 H12 123.9 . .
N5 C12 H12 123.9 . .
C14 C13 N5 106.6(4) . .
C14 C13 H13 126.7 . .
N5 C13 H13 126.7 . .
C13 C14 N4 110.0(4) . .
C13 C14 H14 125.0 . .
N4 C14 H14 125.0 . .
N5 C15 C16 112.0(3) . .
N5 C15 H15A 109.2 . .
C16 C15 H15A 109.2 . .
N5 C15 H15B 109.2 . .
C16 C15 H15B 109.2 . .
H15A C15 H15B 107.9 . .
C15 C16 C16 111.2(4) . 2_765
C15 C16 H16A 109.4 . .
C16 C16 H16A 109.4 2_765 .
C15 C16 H16B 109.4 . .
C16 C16 H16B 109.4 2_765 .
H16A C16 H16B 108.0 . .
C11 N1 N2 110.3(3) . .
C11 N1 C9 127.0(3) . .
N2 N1 C9 122.6(4) . .
C10 N2 N1 101.3(3) . .
C11 N3 C10 102.5(4) . .
C11 N3 Zn1 129.6(3) . 1_566
C10 N3 Zn1 127.9(3) . 1_566
C12 N4 C14 104.7(3) . .
C12 N4 Zn1 126.9(3) . .
C14 N4 Zn1 128.2(3) . .
C12 N5 C13 106.7(3) . .
C12 N5 C15 125.3(4) . .
C13 N5 C15 128.0(4) . .
C7 O1 Zn1 110.4(2) . .
C8 O4 Zn1 112.8(2) . 1_565
C5 O5 C9 117.5(2) . .
H1A O1W H1B 115.3(19) . .
H2A O2W H2B 113.5(18) . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Zn1 O1 1.960(2) .
Zn1 O4 1.969(2) 1_545
Zn1 N4 1.990(3) .
Zn1 N3 2.019(3) 1_544
C1 C6 1.392(4) .
C1 C2 1.394(4) .
C1 C7 1.501(5) .
C2 C3 1.377(5) .
C2 H2 0.9300 .
C3 C4 1.385(4) .
C3 C8 1.496(5) .
C4 C5 1.385(4) .
C4 H4 0.9300 .
C5 O5 1.378(4) .
C5 C6 1.383(5) .
C6 H6 0.9300 .
C7 O2 1.236(4) .
C7 O1 1.279(4) .
C8 O3 1.237(4) .
C8 O4 1.278(4) .
C9 O5 1.414(4) .
C9 N1 1.427(4) .
C9 H9A 0.9700 .
C9 H9B 0.9700 .
C10 N2 1.313(5) .
C10 N3 1.344(5) .
C10 H10 0.9300 .
C11 N1 1.311(5) .
C11 N3 1.331(4) .
C11 H11 0.9300 .
C12 N4 1.320(4) .
C12 N5 1.328(5) .
C12 H12 0.9300 .
C13 C14 1.345(5) .
C13 N5 1.356(5) .
C13 H13 0.9300 .
C14 N4 1.359(5) .
C14 H14 0.9300 .
C15 N5 1.470(4) .
C15 C16 1.510(5) .
C15 H15A 0.9700 .
C15 H15B 0.9700 .
C16 C16 1.525(7) 2_765
C16 H16A 0.9700 .
C16 H16B 0.9700 .
N1 N2 1.373(4) .
N3 Zn1 2.019(3) 1_566
O4 Zn1 1.969(2) 1_565
O1W H1A 0.850(10) .
O1W H1B 0.851(10) .
O2W H2A 0.859(10) .
O2W H2B 0.857(10) .
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
_geom_hbond_site_symmetry_A
O1W H1B O3 0.851(10) 2.04(3) 2.832(5) 154(6) .
O2W H2A O1W 0.859(10) 2.11(3) 2.901(6) 152(6) 2_665
O1W H1A O3 0.850(10) 2.048(15) 2.890(4) 171(5) 2_675
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 0.1(6) . .
C7 C1 C2 C3 179.5(4) . .
C1 C2 C3 C4 -0.3(6) . .
C1 C2 C3 C8 179.9(4) . .
C2 C3 C4 C5 0.8(6) . .
C8 C3 C4 C5 -179.4(4) . .
C3 C4 C5 O5 -179.2(3) . .
C3 C4 C5 C6 -1.1(6) . .
O5 C5 C6 C1 179.1(3) . .
C4 C5 C6 C1 0.9(6) . .
C2 C1 C6 C5 -0.4(6) . .
C7 C1 C6 C5 -179.8(4) . .
C6 C1 C7 O2 -178.9(4) . .
C2 C1 C7 O2 1.7(6) . .
C6 C1 C7 O1 2.1(6) . .
C2 C1 C7 O1 -177.3(3) . .
C2 C3 C8 O3 5.0(6) . .
C4 C3 C8 O3 -174.7(4) . .
C2 C3 C8 O4 -173.5(4) . .
C4 C3 C8 O4 6.7(6) . .
N5 C13 C14 N4 -0.2(5) . .
N5 C15 C16 C16 -176.8(4) . 2_765
N3 C11 N1 N2 0.0(4) . .
N3 C11 N1 C9 -177.8(3) . .
O5 C9 N1 C11 101.1(4) . .
O5 C9 N1 N2 -76.4(4) . .
N3 C10 N2 N1 -0.8(4) . .
C11 N1 N2 C10 0.4(4) . .
C9 N1 N2 C10 178.4(3) . .
N1 C11 N3 C10 -0.5(4) . .
N1 C11 N3 Zn1 -178.3(2) . 1_566
N2 C10 N3 C11 0.8(4) . .
N2 C10 N3 Zn1 178.7(2) . 1_566
N5 C12 N4 C14 -0.5(4) . .
N5 C12 N4 Zn1 -175.1(2) . .
C13 C14 N4 C12 0.4(4) . .
C13 C14 N4 Zn1 175.0(3) . .
O1 Zn1 N4 C12 -121.6(3) . .
O4 Zn1 N4 C12 117.7(3) 1_545 .
N3 Zn1 N4 C12 -0.5(3) 1_544 .
O1 Zn1 N4 C14 65.0(3) . .
O4 Zn1 N4 C14 -55.7(3) 1_545 .
N3 Zn1 N4 C14 -173.9(3) 1_544 .
N4 C12 N5 C13 0.4(5) . .
N4 C12 N5 C15 178.3(3) . .
C14 C13 N5 C12 -0.1(4) . .
C14 C13 N5 C15 -177.9(3) . .
C16 C15 N5 C12 70.1(5) . .
C16 C15 N5 C13 -112.5(5) . .
O2 C7 O1 Zn1 -5.1(5) . .
C1 C7 O1 Zn1 173.9(3) . .
O4 Zn1 O1 C7 -173.4(2) 1_545 .
N4 Zn1 O1 C7 65.3(3) . .
N3 Zn1 O1 C7 -59.5(3) 1_544 .
O3 C8 O4 Zn1 -8.0(5) . 1_565
C3 C8 O4 Zn1 170.5(3) . 1_565
C4 C5 O5 C9 -19.9(5) . .
C6 C5 O5 C9 161.9(4) . .
N1 C9 O5 C5 -149.0(3) . .
