#------------------------------------------------------------------------------
#$Date: 2016-03-24 14:16:31 +0200 (Thu, 24 Mar 2016) $
#$Revision: 179658 $
#$URL: svn://www.crystallography.net/cod/cif/4/51/11/4511152.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_4511152
loop_
_publ_author_name
'Liu, Xun-Gao'
'Wang, Li-Yan'
'Zhu, Xia'
'Li, Bao-Long'
'Zhang, Yong'
_publ_section_title
;
 Structural Versatility of Eight Zinc(II) Coordination Polymers
 Constructed with a Long Flexible Ligand 1,4-Bis(1,2,4-triazol-1-yl)butane
;
_journal_issue                   9
_journal_name_full               'Crystal Growth & Design'
_journal_page_first              3997
_journal_paper_doi               10.1021/cg900134f
_journal_volume                  9
_journal_year                    2009
_chemical_formula_sum            'C16 H26 N6 O9 Zn'
_chemical_formula_weight         511.80
_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                105.566(3)
_cell_angle_beta                 94.993(3)
_cell_angle_gamma                107.268(3)
_cell_formula_units_Z            2
_cell_length_a                   9.3644(19)
_cell_length_b                   10.929(3)
_cell_length_c                   12.025(3)
_cell_measurement_reflns_used    4639
_cell_measurement_temperature    193(2)
_cell_measurement_theta_max      25.3491
_cell_measurement_theta_min      3.1099
_cell_volume                     1113.4(5)
_computing_cell_refinement       'CrystalClear (Rigaku Corp., 2000)'
_computing_data_collection       'CrystalClear (Rigaku Corp., 2000)'
_computing_data_reduction        'CrystalClear (Rigaku Corp., 2000)'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      193(2)
_diffrn_measured_fraction_theta_full 0.994
_diffrn_measured_fraction_theta_max 0.994
_diffrn_measurement_device_type  'Rigaku Mercury CCD'
_diffrn_measurement_method       ω
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71070
_diffrn_reflns_av_R_equivalents  0.0189
_diffrn_reflns_av_sigmaI/netI    0.0217
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_k_min       -11
_diffrn_reflns_limit_l_max       14
_diffrn_reflns_limit_l_min       -14
_diffrn_reflns_number            11057
_diffrn_reflns_theta_full        25.35
_diffrn_reflns_theta_max         25.35
_diffrn_reflns_theta_min         3.11
_diffrn_standards_decay_%        0
_diffrn_standards_interval_count 0
_diffrn_standards_interval_time  0
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    1.162
_exptl_absorpt_correction_T_max  0.8008
_exptl_absorpt_correction_T_min  0.5726
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   Empirical
_exptl_crystal_colour            Colorless
_exptl_crystal_density_diffrn    1.527
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       Block
_exptl_crystal_F_000             532
_exptl_crystal_size_max          0.54
_exptl_crystal_size_mid          0.50
_exptl_crystal_size_min          0.20
_refine_diff_density_max         2.095
_refine_diff_density_min         -0.671
_refine_diff_density_rms         0.096
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.080
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     298
_refine_ls_number_reflns         4054
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.080
_refine_ls_R_factor_all          0.0486
_refine_ls_R_factor_gt           0.0463
_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)+(0.0626P)²+2.7618P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1236
_refine_ls_wR_factor_ref         0.1257
_reflns_number_gt                3827
_reflns_number_total             4054
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            cg900134f_si_002.cif
_cod_data_source_block           {[Zn(btb)(bdc)](H2O)5}n_(5)
_cod_depositor_comments
;
The following automatic conversions were performed:

'_symmetry_cell_setting' value 'Triclinic' changed to 'triclinic'
according to
/usr/data/users/saulius/automatic-downloads/retrospective/ACS/lib/dictionaries/cif_core.dic
dictionary named 'cif_core.dic' version 2.4.2 from
2011-04-26.

'_exptl_absorpt_correction_type' value 'Multi-scan'
changed to 'multi-scan' according to
/usr/data/users/saulius/automatic-downloads/retrospective/ACS/lib/dictionaries/cif_core.dic
dictionary named 'cif_core.dic' version 2.4.2 from 2011-04-26.

Automatic conversion script
Id: cif_fix_values 2281 2013-09-26 08:29:07Z andrius 
;
_cod_original_cell_volume        1113.5(4)
_cod_original_sg_symbol_H-M      P-1
_cod_database_code               4511152
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 0.10537(4) 0.69493(3) 0.21007(3) 0.01767(14) Uani 1 1 d .
O1 O -0.1080(3) 0.5811(2) 0.1433(2) 0.0269(5) Uani 1 1 d .
O2 O -0.1540(3) 0.7735(3) 0.1733(2) 0.0360(6) Uani 1 1 d .
O3 O 0.1843(3) 0.7878(2) 0.0965(2) 0.0240(5) Uani 1 1 d .
O4 O 0.3839(3) 0.8623(3) 0.2386(2) 0.0341(6) Uani 1 1 d .
O5 O 0.3567(4) 0.2159(4) 0.6303(4) 0.0718(11) Uani 1 1 d .
O6 O 0.4169(4) 0.1162(4) 0.4094(3) 0.0639(10) Uani 1 1 d .
O7 O 0.5428(5) 0.3318(5) 0.3318(4) 0.0859(14) Uani 1 1 d .
O8 O 0.8307(6) 0.3961(5) 0.2817(5) 0.0979(16) Uani 1 1 d .
O9 O 0.0705(13) 0.4844(12) 0.4783(13) 0.123(4) Uani 0.50 1 d P
O10 O 0.6471(15) 0.5728(15) 0.4855(10) 0.127(4) Uani 0.50 1 d P
N1 N 0.0576(3) 0.8683(3) 0.5476(2) 0.0260(6) Uani 1 1 d .
N2 N 0.2083(4) 0.8869(4) 0.5726(3) 0.0453(9) Uani 1 1 d .
N3 N 0.1175(3) 0.7833(3) 0.3814(2) 0.0225(6) Uani 1 1 d .
N4 N -0.1815(3) 0.6697(3) 0.8635(2) 0.0212(6) Uani 1 1 d .
N5 N -0.3194(3) 0.5969(3) 0.7942(3) 0.0269(6) Uani 1 1 d .
N6 N -0.1825(3) 0.4636(3) 0.8089(2) 0.0202(6) Uani 1 1 d .
C1 C -0.0245(5) 0.9155(4) 0.6393(3) 0.0295(8) Uani 1 1 d .
H1A H -0.1290 0.9025 0.6028 0.035 Uiso 1 1 calc R
H1B H 0.0272 1.0130 0.6792 0.035 Uiso 1 1 calc R
C2 C -0.0319(4) 0.8405(4) 0.7289(3) 0.0294(8) Uani 1 1 d .
H2A H 0.0719 0.8606 0.7713 0.035 Uiso 1 1 calc R
H2B H -0.0751 0.7423 0.6886 0.035 Uiso 1 1 calc R
C3 C -0.1309(4) 0.8826(3) 0.8163(3) 0.0261(7) Uani 1 1 d .
H3A H -0.0913 0.9818 0.8520 0.031 Uiso 1 1 calc R
H3B H -0.2359 0.8575 0.7738 0.031 Uiso 1 1 calc R
C4 C -0.1341(4) 0.8168(3) 0.9132(3) 0.0273(8) Uani 1 1 d .
H4A H -0.0317 0.8509 0.9625 0.033 Uiso 1 1 calc R
H4B H -0.2057 0.8411 0.9638 0.033 Uiso 1 1 calc R
C5 C 0.2383(5) 0.8350(5) 0.4700(3) 0.0404(10) Uani 1 1 d .
H5A H 0.3370 0.8337 0.4586 0.048 Uiso 1 1 calc R
C6 C 0.0046(4) 0.8042(3) 0.4350(3) 0.0236(7) Uani 1 1 d .
H6A H -0.0984 0.7772 0.3979 0.028 Uiso 1 1 calc R
C7 C -0.3154(4) 0.4736(4) 0.7639(3) 0.0247(7) Uani 1 1 d .
H7A H -0.3977 0.3983 0.7150 0.030 Uiso 1 1 calc R
C8 C -0.1015(4) 0.5899(3) 0.8714(3) 0.0201(7) Uani 1 1 d .
H8A H -0.0015 0.6185 0.9150 0.024 Uiso 1 1 calc R
C9 C -0.1962(4) 0.6502(3) 0.1334(3) 0.0204(7) Uani 1 1 d .
C10 C -0.3542(3) 0.5716(3) 0.0658(3) 0.0181(6) Uani 1 1 d .
C11 C -0.4544(4) 0.6389(3) 0.0475(3) 0.0209(7) Uani 1 1 d .
H11A H -0.4233 0.7341 0.0799 0.025 Uiso 1 1 calc R
C12 C -0.5992(4) 0.5684(3) -0.0175(3) 0.0215(7) Uani 1 1 d .
H12A H -0.6670 0.6152 -0.0293 0.026 Uiso 1 1 calc R
C13 C 0.3240(4) 0.8568(3) 0.1409(3) 0.0213(7) Uani 1 1 d .
C14 C 0.4147(4) 0.9314(3) 0.0681(3) 0.0197(7) Uani 1 1 d .
C15 C 0.3538(4) 0.9129(4) -0.0476(3) 0.0274(8) Uani 1 1 d .
H15A H 0.2534 0.8527 -0.0807 0.033 Uiso 1 1 calc R
C16 C 0.4375(4) 0.9811(4) -0.1145(3) 0.0276(8) Uani 1 1 d .
H16A H 0.3940 0.9682 -0.1929 0.033 Uiso 1 1 calc R
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 O3 107.77(10) . .
O1 Zn1 N3 107.76(11) . .
O3 Zn1 N3 125.85(11) . .
O1 Zn1 N6 94.33(11) . 2_566
O3 Zn1 N6 107.66(10) . 2_566
N3 Zn1 N6 108.92(11) . 2_566
C9 O1 Zn1 112.9(2) . .
C13 O3 Zn1 106.0(2) . .
C6 N1 N2 110.2(3) . .
C6 N1 C1 128.6(3) . .
N2 N1 C1 121.3(3) . .
C5 N2 N1 102.7(3) . .
C6 N3 C5 103.2(3) . .
C6 N3 Zn1 127.3(2) . .
C5 N3 Zn1 129.6(3) . .
C8 N4 N5 110.1(3) . .
C8 N4 C4 128.2(3) . .
N5 N4 C4 121.6(3) . .
C7 N5 N4 103.1(3) . .
C8 N6 C7 103.4(3) . .
C8 N6 Zn1 124.2(2) . 2_566
C7 N6 Zn1 132.4(2) . 2_566
N1 C1 C2 111.6(3) . .
N1 C1 H1A 109.3 . .
C2 C1 H1A 109.3 . .
N1 C1 H1B 109.3 . .
C2 C1 H1B 109.3 . .
H1A C1 H1B 108.0 . .
C1 C2 C3 110.1(3) . .
C1 C2 H2A 109.6 . .
C3 C2 H2A 109.6 . .
C1 C2 H2B 109.6 . .
C3 C2 H2B 109.6 . .
H2A C2 H2B 108.2 . .
C4 C3 C2 112.3(3) . .
C4 C3 H3A 109.1 . .
C2 C3 H3A 109.1 . .
C4 C3 H3B 109.1 . .
C2 C3 H3B 109.1 . .
H3A C3 H3B 107.9 . .
N4 C4 C3 110.8(3) . .
N4 C4 H4A 109.5 . .
C3 C4 H4A 109.5 . .
N4 C4 H4B 109.5 . .
C3 C4 H4B 109.5 . .
H4A C4 H4B 108.1 . .
N2 C5 N3 114.4(4) . .
N2 C5 H5A 122.8 . .
N3 C5 H5A 122.8 . .
N1 C6 N3 109.6(3) . .
N1 C6 H6A 125.2 . .
N3 C6 H6A 125.2 . .
N5 C7 N6 113.8(3) . .
N5 C7 H7A 123.1 . .
N6 C7 H7A 123.1 . .
N4 C8 N6 109.6(3) . .
N4 C8 H8A 125.2 . .
N6 C8 H8A 125.2 . .
O2 C9 O1 122.9(3) . .
O2 C9 C10 120.9(3) . .
O1 C9 C10 116.2(3) . .
C11 C10 C12 119.3(3) . 2_465
C11 C10 C9 119.8(3) . .
C12 C10 C9 120.9(3) 2_465 .
C12 C11 C10 120.6(3) . .
C12 C11 H11A 119.7 . .
C10 C11 H11A 119.7 . .
C11 C12 C10 120.1(3) . 2_465
C11 C12 H12A 119.9 . .
C10 C12 H12A 119.9 2_465 .
O4 C13 O3 122.5(3) . .
O4 C13 C14 120.5(3) . .
O3 C13 C14 117.0(3) . .
C16 C14 C15 118.7(3) 2_675 .
C16 C14 C13 120.4(3) 2_675 .
C15 C14 C13 120.9(3) . .
C16 C15 C14 120.8(3) . .
C16 C15 H15A 119.6 . .
C14 C15 H15A 119.6 . .
C15 C16 C14 120.5(3) . 2_675
C15 C16 H16A 119.8 . .
C14 C16 H16A 119.8 2_675 .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Zn1 O1 1.973(2) .
Zn1 O3 1.979(2) .
Zn1 N3 2.004(3) .
Zn1 N6 2.033(3) 2_566
O1 C9 1.292(4) .
O2 C9 1.227(4) .
O3 C13 1.281(4) .
O4 C13 1.236(4) .
O9 O9 1.56(2) 2_566
N1 C6 1.318(4) .
N1 N2 1.359(5) .
N1 C1 1.466(4) .
N2 C5 1.305(5) .
N3 C6 1.330(4) .
N3 C5 1.350(5) .
N4 C8 1.323(4) .
N4 N5 1.357(4) .
N4 C4 1.467(4) .
N5 C7 1.311(5) .
N6 C8 1.330(4) .
N6 C7 1.360(4) .
N6 Zn1 2.033(3) 2_566
C1 C2 1.514(5) .
C1 H1A 0.9900 .
C1 H1B 0.9900 .
C2 C3 1.529(5) .
C2 H2A 0.9900 .
C2 H2B 0.9900 .
C3 C4 1.523(5) .
C3 H3A 0.9900 .
C3 H3B 0.9900 .
C4 H4A 0.9900 .
C4 H4B 0.9900 .
C5 H5A 0.9500 .
C6 H6A 0.9500 .
C7 H7A 0.9500 .
C8 H8A 0.9500 .
C9 C10 1.500(4) .
C10 C11 1.390(5) .
C10 C12 1.397(5) 2_465
C11 C12 1.384(5) .
C11 H11A 0.9500 .
C12 C10 1.397(5) 2_465
C12 H12A 0.9500 .
C13 C14 1.502(4) .
C14 C16 1.391(5) 2_675
C14 C15 1.394(5) .
C15 C16 1.379(5) .
C15 H15A 0.9500 .
C16 C14 1.391(5) 2_675
C16 H16A 0.9500 .
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
O3 Zn1 O1 C9 -65.6(2) . .
N3 Zn1 O1 C9 72.8(2) . .
N6 Zn1 O1 C9 -175.7(2) 2_566 .
O1 Zn1 O3 C13 -177.9(2) . .
N3 Zn1 O3 C13 53.3(2) . .
N6 Zn1 O3 C13 -77.2(2) 2_566 .
C6 N1 N2 C5 1.9(5) . .
C1 N1 N2 C5 -178.6(4) . .
O1 Zn1 N3 C6 -22.1(3) . .
O3 Zn1 N3 C6 106.7(3) . .
N6 Zn1 N3 C6 -123.3(3) 2_566 .
O1 Zn1 N3 C5 157.5(3) . .
O3 Zn1 N3 C5 -73.7(4) . .
N6 Zn1 N3 C5 56.4(4) 2_566 .
C8 N4 N5 C7 0.5(4) . .
C4 N4 N5 C7 177.2(3) . .
C6 N1 C1 C2 113.8(4) . .
N2 N1 C1 C2 -65.6(5) . .
N1 C1 C2 C3 -174.6(3) . .
C1 C2 C3 C4 -176.4(3) . .
C8 N4 C4 C3 115.6(4) . .
N5 N4 C4 C3 -60.5(4) . .
C2 C3 C4 N4 -54.7(4) . .
N1 N2 C5 N3 -0.6(5) . .
C6 N3 C5 N2 -0.8(5) . .
Zn1 N3 C5 N2 179.5(3) . .
N2 N1 C6 N3 -2.5(4) . .
C1 N1 C6 N3 178.1(3) . .
C5 N3 C6 N1 1.9(4) . .
Zn1 N3 C6 N1 -178.3(2) . .
N4 N5 C7 N6 -0.5(4) . .
C8 N6 C7 N5 0.4(4) . .
Zn1 N6 C7 N5 -177.5(2) 2_566 .
N5 N4 C8 N6 -0.2(4) . .
C4 N4 C8 N6 -176.7(3) . .
C7 N6 C8 N4 -0.1(3) . .
Zn1 N6 C8 N4 178.0(2) 2_566 .
Zn1 O1 C9 O2 -7.5(4) . .
Zn1 O1 C9 C10 170.5(2) . .
O2 C9 C10 C11 0.3(5) . .
O1 C9 C10 C11 -177.7(3) . .
O2 C9 C10 C12 178.2(3) . 2_465
O1 C9 C10 C12 0.2(4) . 2_465
C12 C10 C11 C12 0.2(5) 2_465 .
C9 C10 C11 C12 178.1(3) . .
C10 C11 C12 C10 -0.2(5) . 2_465
Zn1 O3 C13 O4 -3.1(4) . .
Zn1 O3 C13 C14 176.3(2) . .
O4 C13 C14 C16 -6.9(5) . 2_675
O3 C13 C14 C16 173.7(3) . 2_675
O4 C13 C14 C15 172.1(3) . .
O3 C13 C14 C15 -7.3(5) . .
C16 C14 C15 C16 -0.7(6) 2_675 .
C13 C14 C15 C16 -179.7(3) . .
C14 C15 C16 C14 0.7(6) . 2_675
