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#$Date: 2016-03-26 21:29:24 +0200 (Sat, 26 Mar 2016) $
#$Revision: 180476 $
#$URL: svn://www.crystallography.net/cod/cif/7/21/45/7214551.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_7214551
loop_
_publ_author_name
'He, Xiang'
'Lu, Xiao-Peng'
'Tian, Yu-Yang'
'Li, Ming-Xing'
'Zhu, Shourong'
'Xing, Feifei'
'Morris, Russell E.'
_publ_section_title
;
 Controlling interpenetration in metal--organic frameworks by tuning the
 conformations of flexible bis(triazole) ligands
;
_journal_issue                   45
_journal_name_full               CrystEngComm
_journal_page_first              9437
_journal_paper_doi               10.1039/c3ce40445e
_journal_volume                  15
_journal_year                    2013
_chemical_formula_sum            'C42 H42 N6 O16 Zn2'
_chemical_formula_weight         1017.56
_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                90.00
_cell_angle_beta                 103.9250(10)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   20.3296(18)
_cell_length_b                   10.0183(9)
_cell_length_c                   20.7795(19)
_cell_measurement_temperature    296(2)
_cell_volume                     4107.7(6)
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 2008)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      296(2)
_diffrn_measured_fraction_theta_full 0.997
_diffrn_measured_fraction_theta_max 0.997
_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  0.0438
_diffrn_reflns_av_sigmaI/netI    0.0605
_diffrn_reflns_limit_h_max       20
_diffrn_reflns_limit_h_min       -26
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_l_max       24
_diffrn_reflns_limit_l_min       -27
_diffrn_reflns_number            12547
_diffrn_reflns_theta_full        27.49
_diffrn_reflns_theta_max         27.49
_diffrn_reflns_theta_min         2.02
_exptl_absorpt_coefficient_mu    1.253
_exptl_absorpt_correction_T_max  0.9516
_exptl_absorpt_correction_T_min  0.8745
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'SADABS (Sheldrick,1996)'
_exptl_crystal_density_diffrn    1.645
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             2096
_exptl_crystal_size_max          0.11
_exptl_crystal_size_mid          0.06
_exptl_crystal_size_min          0.04
_refine_diff_density_max         0.484
_refine_diff_density_min         -0.592
_refine_diff_density_rms         0.088
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.072
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     298
_refine_ls_number_reflns         4709
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.072
_refine_ls_R_factor_all          0.0853
_refine_ls_R_factor_gt           0.0602
_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)+(0.0600P)²+8.0033P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1417
_refine_ls_wR_factor_ref         0.1617
_reflns_number_gt                3372
_reflns_number_total             4709
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            c3ce40445e.txt
_cod_data_source_block           dy
_cod_original_sg_symbol_H-M      C2/c
_cod_database_code               7214551
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
C1 C 0.1262(2) 0.8426(4) 0.2327(2) 0.0339(9) Uani 1 1 d .
C2 C 0.08128(19) 0.7250(4) 0.20726(19) 0.0306(8) Uani 1 1 d .
C3 C 0.01666(19) 0.7456(4) 0.1658(2) 0.0337(9) Uani 1 1 d .
H3 H 0.0016 0.8318 0.1538 0.040 Uiso 1 1 calc R
C4 C -0.02455(19) 0.6373(4) 0.1429(2) 0.0324(8) Uani 1 1 d .
C5 C -0.00229(19) 0.5085(4) 0.1614(2) 0.0335(9) Uani 1 1 d .
H5 H -0.0303 0.4361 0.1460 0.040 Uiso 1 1 calc R
C6 C 0.06148(19) 0.4873(4) 0.2025(2) 0.0320(8) Uani 1 1 d .
C7 C 0.10308(19) 0.5965(4) 0.2259(2) 0.0331(9) Uani 1 1 d .
H7 H 0.1456 0.5829 0.2542 0.040 Uiso 1 1 calc R
C8 C 0.0847(2) 0.3480(4) 0.2235(2) 0.0373(9) Uani 1 1 d .
C9 C -0.1157(2) 0.7794(4) 0.0859(2) 0.0405(10) Uani 1 1 d .
H9A H -0.0866 0.8291 0.0637 0.049 Uiso 1 1 calc R
H9B H -0.1183 0.8272 0.1258 0.049 Uiso 1 1 calc R
C10 C -0.1849(2) 0.7643(4) 0.0411(2) 0.0373(9) Uani 1 1 d .
C11 C -0.1950(2) 0.7596(4) -0.0270(2) 0.0448(11) Uani 1 1 d .
H11 H -0.1579 0.7667 -0.0457 0.054 Uiso 1 1 calc R
C12 C -0.2409(2) 0.7557(4) 0.0680(2) 0.0438(10) Uani 1 1 d .
H12 H -0.2353 0.7602 0.1137 0.053 Uiso 1 1 calc R
C13 C 0.1945(2) 1.1102(4) 0.4202(2) 0.0435(10) Uani 1 1 d .
H13 H 0.1529 1.1285 0.4295 0.052 Uiso 1 1 calc R
C14 C 0.2684(2) 1.0681(5) 0.3669(2) 0.0481(11) Uani 1 1 d .
H14 H 0.2898 1.0508 0.3330 0.058 Uiso 1 1 calc R
C15 C 0.3720(2) 1.0612(6) 0.4617(3) 0.0597(14) Uani 1 1 d .
H15A H 0.3934 1.0084 0.4333 0.072 Uiso 1 1 calc R
H15B H 0.3782 1.0148 0.5037 0.072 Uiso 1 1 calc R
C16 C 0.4067(2) 1.1953(5) 0.4737(2) 0.0496(12) Uani 1 1 d .
C17 C 0.3813(2) 1.3096(5) 0.4398(3) 0.0563(13) Uani 1 1 d .
H17 H 0.3392 1.3074 0.4099 0.068 Uiso 1 1 calc R
C18 C 0.4175(2) 1.4269(5) 0.4497(3) 0.0574(13) Uani 1 1 d .
H18 H 0.3994 1.5020 0.4255 0.069 Uiso 1 1 calc R
C19 C 0.4804(2) 1.4370(5) 0.4951(2) 0.0483(12) Uani 1 1 d .
C20 C 0.5043(2) 1.3206(6) 0.5304(3) 0.0647(16) Uani 1 1 d .
H20 H 0.5455 1.3226 0.5619 0.078 Uiso 1 1 calc R
C21 C 0.4680(2) 1.2034(6) 0.5192(3) 0.0638(16) Uani 1 1 d .
H21 H 0.4854 1.1277 0.5432 0.077 Uiso 1 1 calc R
N1 N 0.20357(18) 1.0922(3) 0.35809(19) 0.0416(9) Uani 1 1 d .
N2 N 0.2523(2) 1.0984(4) 0.4661(2) 0.0563(11) Uani 1 1 d .
N3 N 0.29940(18) 1.0719(4) 0.4310(2) 0.0480(9) Uani 1 1 d .
O1 O 0.18654(15) 0.8262(3) 0.25932(17) 0.0502(8) Uani 1 1 d .
O2 O 0.09578(14) 0.9550(3) 0.22454(16) 0.0455(8) Uani 1 1 d .
O3 O 0.13204(15) 0.3301(3) 0.27385(17) 0.0525(9) Uani 1 1 d .
O4 O 0.05586(15) 0.2514(3) 0.19014(18) 0.0506(8) Uani 1 1 d .
O5 O -0.08877(14) 0.6470(3) 0.10243(16) 0.0441(8) Uani 1 1 d .
O6 O 0.21039(16) 1.1417(3) 0.21366(18) 0.0528(8) Uani 1 1 d .
O7 O 0.05564(18) 1.0978(4) 0.3254(2) 0.0643(10) Uani 1 1 d .
O8 O 0.2641(2) 0.9576(4) 0.1369(2) 0.0830(13) Uani 1 1 d .
Zn1 Zn 0.13511(2) 1.12036(4) 0.26855(3) 0.03776(18) 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
O1 C1 O2 125.3(4) . .
O1 C1 C2 120.5(4) . .
O2 C1 C2 114.2(3) . .
C7 C2 C3 119.9(3) . .
C7 C2 C1 120.1(3) . .
C3 C2 C1 120.0(3) . .
C4 C3 C2 119.8(3) . .
O5 C4 C3 124.2(3) . .
O5 C4 C5 115.6(3) . .
C3 C4 C5 120.2(4) . .
C6 C5 C4 120.4(4) . .
C5 C6 C7 119.5(3) . .
C5 C6 C8 120.2(3) . .
C7 C6 C8 120.3(4) . .
C2 C7 C6 120.2(4) . .
O4 C8 O3 121.0(4) . .
O4 C8 C6 119.0(4) . .
O3 C8 C6 120.0(4) . .
O4 C8 Zn1 67.0(2) . 1_545
O3 C8 Zn1 54.0(2) . 1_545
C6 C8 Zn1 173.9(3) . 1_545
O5 C9 C10 107.5(3) . .
C11 C10 C12 118.6(4) . .
C11 C10 C9 121.7(4) . .
C12 C10 C9 119.7(4) . .
C12 C11 C10 121.3(4) 7_465 .
C11 C12 C10 120.1(4) 7_465 .
N2 C13 N1 111.8(4) . .
N1 C14 N3 110.7(4) . .
N3 C15 C16 112.9(4) . .
C21 C16 C17 118.0(5) . .
C21 C16 C15 118.5(5) . .
C17 C16 C15 123.6(4) . .
C16 C17 C18 120.9(5) . .
C17 C18 C19 122.2(5) . .
C18 C19 C20 116.0(5) . .
C18 C19 C19 122.0(6) . 5_686
C20 C19 C19 121.9(5) . 5_686
C21 C20 C19 121.1(4) . .
C16 C21 C20 121.8(5) . .
C14 N1 C13 104.7(4) . .
C14 N1 Zn1 126.2(3) . .
C13 N1 Zn1 128.6(3) . .
C13 N2 N3 104.4(4) . .
C14 N3 N2 108.5(4) . .
C14 N3 C15 128.3(4) . .
N2 N3 C15 123.0(4) . .
C1 O2 Zn1 123.5(3) . .
C8 O3 Zn1 97.2(3) . 1_545
C8 O4 Zn1 84.1(3) . 1_545
C4 O5 C9 117.4(3) . .
O2 Zn1 N1 114.57(13) . .
O2 Zn1 O3 148.32(12) . 1_565
N1 Zn1 O3 96.40(13) . 1_565
O2 Zn1 O6 95.73(13) . .
N1 Zn1 O6 94.66(14) . .
O3 Zn1 O6 87.82(13) 1_565 .
O2 Zn1 O7 84.00(14) . .
N1 Zn1 O7 85.74(15) . .
O3 Zn1 O7 92.25(13) 1_565 .
O6 Zn1 O7 179.59(14) . .
O2 Zn1 O4 90.78(11) . 1_565
N1 Zn1 O4 152.93(13) . 1_565
O3 Zn1 O4 57.59(11) 1_565 1_565
O6 Zn1 O4 91.90(13) . 1_565
O7 Zn1 O4 87.79(12) . 1_565
O2 Zn1 C8 119.62(13) . 1_565
N1 Zn1 C8 124.89(14) . 1_565
O3 Zn1 C8 28.76(12) 1_565 1_565
O6 Zn1 C8 89.46(13) . 1_565
O7 Zn1 C8 90.40(13) . 1_565
O4 Zn1 C8 28.84(11) 1_565 1_565
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
C1 O1 1.230(5) .
C1 O2 1.276(5) .
C1 C2 1.507(5) .
C2 C7 1.386(5) .
C2 C3 1.402(5) .
C3 C4 1.383(5) .
C4 O5 1.375(5) .
C4 C5 1.391(5) .
C5 C6 1.387(5) .
C6 C7 1.396(5) .
C6 C8 1.504(5) .
C8 O4 1.252(5) .
C8 O3 1.252(5) .
C8 Zn1 2.582(4) 1_545
C9 O5 1.444(4) .
C9 C10 1.497(5) .
C10 C11 1.382(6) .
C10 C12 1.386(6) .
C11 C12 1.384(6) 7_465
C12 C11 1.384(6) 7_465
C13 N2 1.327(6) .
C13 N1 1.360(6) .
C14 N1 1.309(5) .
C14 N3 1.329(6) .
C15 N3 1.465(6) .
C15 C16 1.510(7) .
C16 C21 1.374(6) .
C16 C17 1.377(7) .
C17 C18 1.375(7) .
C18 C19 1.397(6) .
C19 C20 1.401(7) .
C19 C19 1.482(10) 5_686
C20 C21 1.376(8) .
N1 Zn1 2.057(4) .
N2 N3 1.362(5) .
O2 Zn1 1.967(3) .
O3 Zn1 2.106(3) 1_545
O4 Zn1 2.389(3) 1_545
O6 Zn1 2.128(3) .
O7 Zn1 2.230(3) .
Zn1 O3 2.106(3) 1_565
Zn1 O4 2.389(3) 1_565
Zn1 C8 2.582(4) 1_565
