#------------------------------------------------------------------------------
#$Date: 2016-02-14 06:40:26 +0200 (Sun, 14 Feb 2016) $
#$Revision: 176432 $
#$URL: svn://www.crystallography.net/cod/cif/7/20/92/7209285.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_7209285
loop_
_publ_author_name
'Zhang, Zhe'
'Ma, Jian-Fang'
'Liu, Ying-Ying'
'Kan, Wei-Qiu'
'Yang, Jin'
_publ_section_title
;
 2D and 3D coordination polymers constructed by a novel
 hexakis(1,2,4-triazol-ylmethy1)benzene ligand and different carboxylate
 anions: syntheses, structures, and luminescent properties
;
_journal_issue                   10
_journal_name_full               CrystEngComm
_journal_page_first              2009
_journal_paper_doi               10.1039/c3ce26874h
_journal_volume                  15
_journal_year                    2013
_chemical_formula_moiety         'C20 H23 N9 O7.50 Zn'
_chemical_formula_sum            'C20 H23 N9 O7.5 Zn'
_chemical_formula_weight         574.84
_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                69.771(6)
_cell_angle_beta                 78.299(4)
_cell_angle_gamma                81.557(4)
_cell_formula_units_Z            2
_cell_length_a                   10.1070(5)
_cell_length_b                   11.0730(7)
_cell_length_c                   12.5290(8)
_cell_measurement_reflns_used    2275
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      29.1591
_cell_measurement_theta_min      3.0288
_cell_volume                     1283.85(14)
_computing_cell_refinement       CrysAlis
_computing_data_collection       'CrysAlis (Oxford Diffraction, 2006)'
_computing_data_reduction        CrysAlis
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1997)'
_diffrn_ambient_temperature      293(2)
_diffrn_detector_area_resol_mean 10.0
_diffrn_measured_fraction_theta_full 0.985
_diffrn_measured_fraction_theta_max 0.985
_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     0.71069
_diffrn_reflns_av_R_equivalents  0.0423
_diffrn_reflns_av_sigmaI/netI    0.0775
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_l_max       12
_diffrn_reflns_limit_l_min       -15
_diffrn_reflns_number            8077
_diffrn_reflns_theta_full        25.34
_diffrn_reflns_theta_max         25.34
_diffrn_reflns_theta_min         3.03
_exptl_absorpt_coefficient_mu    1.016
_exptl_absorpt_correction_T_max  0.8964
_exptl_absorpt_correction_T_min  0.7502
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
CrysAlis (Oxford Diffraction, 2006)
;
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.487
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             592
_exptl_crystal_size_max          0.30
_exptl_crystal_size_mid          0.14
_exptl_crystal_size_min          0.11
_refine_diff_density_max         0.911
_refine_diff_density_min         -0.328
_refine_diff_density_rms         0.089
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.016
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     352
_refine_ls_number_reflns         4631
_refine_ls_number_restraints     12
_refine_ls_restrained_S_all      1.015
_refine_ls_R_factor_all          0.0847
_refine_ls_R_factor_gt           0.0583
_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)+(0.0783P)²+0.0000P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1345
_refine_ls_wR_factor_ref         0.1520
_reflns_number_gt                3442
_reflns_number_total             4631
_reflns_threshold_expression     >2σ(I)
_cod_data_source_file            c3ce26874h.txt
_cod_data_source_block           Compound-4
_cod_depositor_comments
;
The following automatic conversions were performed:

'_symmetry_cell_setting' value 'Triclinic' changed to 'triclinic'
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_cell_volume        1283.85(13)
_cod_original_sg_symbol_Hall     -p1
_cod_original_sg_symbol_H-M      p-1
_cod_original_formula_sum        'C20 H23 N9 O7.50 Zn'
_cod_database_code               7209285
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 0.49301(4) -0.19104(4) 0.42752(4) 0.03228(19) Uani 1 1 d .
C1 C 0.5675(4) 0.3983(4) 0.0756(3) 0.0321(9) Uani 1 1 d .
C2 C 0.4637(4) 0.4732(4) 0.1193(3) 0.0308(9) Uani 1 1 d .
C3 C 0.3953(4) 0.5779(4) 0.0436(4) 0.0345(10) Uani 1 1 d .
C4 C 0.6434(4) 0.2872(4) 0.1569(4) 0.0372(10) Uani 1 1 d .
H4A H 0.7339 0.2715 0.1174 0.045 Uiso 1 1 calc R
H4B H 0.6522 0.3109 0.2227 0.045 Uiso 1 1 calc R
C5 C 0.5768(4) 0.0725(4) 0.2954(3) 0.0312(9) Uani 1 1 d .
H5 H 0.6188 0.0724 0.3550 0.037 Uiso 1 1 calc R
C6 C 0.4713(5) 0.0197(4) 0.1930(4) 0.0489(12) Uani 1 1 d .
H6 H 0.4234 -0.0286 0.1686 0.059 Uiso 1 1 calc R
C7 C 0.4214(5) 0.4412(4) 0.2494(4) 0.0402(10) Uani 1 1 d .
H7A H 0.3238 0.4575 0.2671 0.048 Uiso 1 1 calc R
H7B H 0.4447 0.3501 0.2871 0.048 Uiso 1 1 calc R
C8 C 0.4316(4) 0.6003(4) 0.3487(4) 0.0403(10) Uani 1 1 d .
H8 H 0.3387 0.6178 0.3682 0.048 Uiso 1 1 calc R
C9 C 0.6410(5) 0.5980(5) 0.3296(5) 0.0554(13) Uani 1 1 d .
H9 H 0.7260 0.6166 0.3344 0.067 Uiso 1 1 calc R
C10 C 0.2860(5) 0.6642(4) 0.0900(4) 0.0459(11) Uani 1 1 d .
H10A H 0.2989 0.6581 0.1664 0.055 Uiso 1 1 calc R
H10B H 0.2945 0.7531 0.0407 0.055 Uiso 1 1 calc R
C11 C 0.0394(6) 0.7062(6) 0.0628(6) 0.081(2) Uani 1 1 d .
H11 H 0.0390 0.7945 0.0235 0.098 Uiso 1 1 calc R
C12 C -0.0161(7) 0.5201(8) 0.1445(8) 0.106(3) Uani 1 1 d .
H12 H -0.0683 0.4497 0.1747 0.127 Uiso 1 1 calc R
C13 C 0.0852(4) -0.1715(4) 0.5445(4) 0.0365(10) Uani 1 1 d .
C14 C -0.0180(4) -0.1766(4) 0.4874(4) 0.0373(10) Uani 1 1 d .
H14 H 0.0035 -0.1797 0.4126 0.045 Uiso 1 1 calc R
C15 C -0.1524(4) -0.1771(4) 0.5413(4) 0.0330(10) Uani 1 1 d .
C16 C -0.1830(4) -0.1715(4) 0.6509(4) 0.0406(11) Uani 1 1 d .
H16 H -0.2728 -0.1725 0.6874 0.049 Uiso 1 1 calc R
C17 C -0.0822(5) -0.1644(5) 0.7089(4) 0.0512(12) Uani 1 1 d .
H17 H -0.1043 -0.1590 0.7830 0.061 Uiso 1 1 calc R
C18 C 0.0522(4) -0.1656(5) 0.6544(4) 0.0440(11) Uani 1 1 d .
H18 H 0.1204 -0.1622 0.6930 0.053 Uiso 1 1 calc R
C19 C 0.2282(4) -0.1773(4) 0.4840(4) 0.0385(10) Uani 1 1 d .
C20 C -0.2588(4) -0.1866(4) 0.4779(4) 0.0343(10) Uani 1 1 d .
N1 N 0.5124(3) -0.0231(3) 0.2965(3) 0.0338(8) Uani 1 1 d .
N2 N 0.5733(3) 0.1686(3) 0.1976(3) 0.0347(8) Uani 1 1 d .
N3 N 0.5052(5) 0.1357(4) 0.1302(4) 0.0559(12) Uani 1 1 d .
N4 N 0.5258(3) 0.6548(3) 0.3710(3) 0.0370(8) Uani 1 1 d .
N5 N 0.4876(4) 0.5179(3) 0.2952(3) 0.0363(8) Uani 1 1 d .
N6 N 0.6249(4) 0.5138(4) 0.2814(4) 0.0586(12) Uani 1 1 d .
N7 N -0.0677(5) 0.6404(6) 0.0925(6) 0.0922(18) Uani 1 1 d .
N8 N 0.1496(4) 0.6299(4) 0.0964(4) 0.0544(11) Uani 1 1 d .
N9 N 0.1146(5) 0.5095(5) 0.1493(6) 0.0921(19) Uani 1 1 d .
O1 O 0.3232(3) -0.1839(3) 0.5396(3) 0.0435(8) Uani 1 1 d .
O2 O 0.2536(3) -0.1774(3) 0.3826(3) 0.0497(8) Uani 1 1 d .
O3 O -0.2261(3) -0.1925(4) 0.3783(3) 0.0577(9) Uani 1 1 d .
O4 O -0.3814(3) -0.1878(3) 0.5291(2) 0.0392(7) Uani 1 1 d .
O1W O 0.1157(5) 1.0011(5) -0.1727(4) 0.1021(15) Uani 1 1 d .
H1A H 0.1519 1.0254 -0.1287 0.153 Uiso 1 1 d R
H1B H 0.0482 1.0563 -0.1886 0.153 Uiso 1 1 d R
O2W O -0.1445(8) 1.1013(9) -0.1801(7) 0.084(3) Uani 0.50 1 d P
O3W O -0.3256(9) 0.7844(8) 0.0487(7) 0.190(4) Uani 1 1 d .
O4W O -0.2073(16) 1.0028(10) -0.0117(13) 0.172(7) Uani 0.50 1 d PU
O5W O 0.089(2) -0.485(2) 0.4434(18) 0.228(8) Uani 0.50 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
O4 Zn1 O1 95.98(12) 1_655 .
O4 Zn1 N1 104.52(12) 1_655 .
O1 Zn1 N1 111.53(13) . .
O4 Zn1 N4 115.28(13) 1_655 1_545
O1 Zn1 N4 116.01(13) . 1_545
N1 Zn1 N4 112.03(14) . 1_545
C2 C1 C3 121.2(3) . 2_665
C2 C1 C4 120.2(4) . .
C3 C1 C4 118.6(4) 2_665 .
C1 C2 C3 120.1(4) . .
C1 C2 C7 120.0(3) . .
C3 C2 C7 120.0(4) . .
C1 C3 C2 118.7(4) 2_665 .
C1 C3 C10 120.7(4) 2_665 .
C2 C3 C10 120.6(4) . .
N2 C4 C1 111.7(3) . .
N2 C4 H4A 109.3 . .
C1 C4 H4A 109.3 . .
N2 C4 H4B 109.3 . .
C1 C4 H4B 109.3 . .
H4A C4 H4B 107.9 . .
N1 C5 N2 110.2(3) . .
N1 C5 H5 124.9 . .
N2 C5 H5 124.9 . .
N3 C6 N1 113.6(4) . .
N3 C6 H6 123.2 . .
N1 C6 H6 123.2 . .
N5 C7 C2 112.0(3) . .
N5 C7 H7A 109.2 . .
C2 C7 H7A 109.2 . .
N5 C7 H7B 109.2 . .
C2 C7 H7B 109.2 . .
H7A C7 H7B 107.9 . .
N5 C8 N4 110.3(4) . .
N5 C8 H8 124.8 . .
N4 C8 H8 124.8 . .
N6 C9 N4 114.8(4) . .
N6 C9 H9 122.6 . .
N4 C9 H9 122.6 . .
N8 C10 C3 112.4(4) . .
N8 C10 H10A 109.1 . .
C3 C10 H10A 109.1 . .
N8 C10 H10B 109.1 . .
C3 C10 H10B 109.1 . .
H10A C10 H10B 107.9 . .
N7 C11 N8 111.4(6) . .
N7 C11 H11 124.3 . .
N8 C11 H11 124.3 . .
N9 C12 N7 114.8(6) . .
N9 C12 H12 122.6 . .
N7 C12 H12 122.6 . .
C18 C13 C14 119.2(4) . .
C18 C13 C19 122.7(4) . .
C14 C13 C19 118.1(4) . .
C15 C14 C13 120.7(4) . .
C15 C14 H14 119.7 . .
C13 C14 H14 119.7 . .
C16 C15 C14 119.2(4) . .
C16 C15 C20 122.1(4) . .
C14 C15 C20 118.7(4) . .
C15 C16 C17 121.2(4) . .
C15 C16 H16 119.4 . .
C17 C16 H16 119.4 . .
C18 C17 C16 119.0(4) . .
C18 C17 H17 120.5 . .
C16 C17 H17 120.5 . .
C13 C18 C17 120.8(4) . .
C13 C18 H18 119.6 . .
C17 C18 H18 119.6 . .
O2 C19 O1 121.1(4) . .
O2 C19 C13 120.6(4) . .
O1 C19 C13 118.2(4) . .
O3 C20 O4 122.3(4) . .
O3 C20 C15 119.9(4) . .
O4 C20 C15 117.7(4) . .
C5 N1 C6 103.6(3) . .
C5 N1 Zn1 124.4(3) . .
C6 N1 Zn1 132.0(3) . .
C5 N2 N3 109.2(3) . .
C5 N2 C4 127.7(3) . .
N3 N2 C4 122.7(3) . .
C6 N3 N2 103.4(3) . .
C8 N4 C9 103.0(4) . .
C8 N4 Zn1 125.5(3) . 1_565
C9 N4 Zn1 130.6(3) . 1_565
C8 N5 N6 110.0(4) . .
C8 N5 C7 128.6(4) . .
N6 N5 C7 121.4(4) . .
C9 N6 N5 101.9(4) . .
C11 N7 C12 101.9(5) . .
N9 N8 C11 108.6(5) . .
N9 N8 C10 121.7(4) . .
C11 N8 C10 129.5(5) . .
C12 N9 N8 103.3(5) . .
C19 O1 Zn1 104.4(3) . .
C20 O4 Zn1 111.3(3) . 1_455
H1A O1W H1B 104.5 . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Zn1 O4 1.983(3) 1_655
Zn1 O1 1.995(3) .
Zn1 N1 2.014(3) .
Zn1 N4 2.025(4) 1_545
C1 C2 1.383(6) .
C1 C3 1.404(6) 2_665
C1 C4 1.521(5) .
C2 C3 1.411(5) .
C2 C7 1.527(6) .
C3 C1 1.404(6) 2_665
C3 C10 1.512(6) .
C4 N2 1.467(5) .
C4 H4A 0.9700 .
C4 H4B 0.9700 .
C5 N1 1.317(5) .
C5 N2 1.319(5) .
C5 H5 0.9300 .
C6 N3 1.307(6) .
C6 N1 1.346(5) .
C6 H6 0.9300 .
C7 N5 1.468(5) .
C7 H7A 0.9700 .
C7 H7B 0.9700 .
C8 N5 1.311(6) .
C8 N4 1.320(5) .
C8 H8 0.9300 .
C9 N6 1.316(6) .
C9 N4 1.336(6) .
C9 H9 0.9300 .
C10 N8 1.462(6) .
C10 H10A 0.9700 .
C10 H10B 0.9700 .
C11 N7 1.313(8) .
C11 N8 1.341(7) .
C11 H11 0.9300 .
C12 N9 1.321(8) .
C12 N7 1.343(9) .
C12 H12 0.9300 .
C13 C18 1.373(6) .
C13 C14 1.396(6) .
C13 C19 1.493(6) .
C14 C15 1.389(6) .
C14 H14 0.9300 .
C15 C16 1.366(6) .
C15 C20 1.495(6) .
C16 C17 1.392(6) .
C16 H16 0.9300 .
C17 C18 1.391(7) .
C17 H17 0.9300 .
C18 H18 0.9300 .
C19 O2 1.245(6) .
C19 O1 1.276(5) .
C20 O3 1.247(5) .
C20 O4 1.274(5) .
N2 N3 1.356(5) .
N4 Zn1 2.025(4) 1_565
N5 N6 1.359(5) .
N8 N9 1.332(6) .
O4 Zn1 1.983(3) 1_455
O1W H1A 0.8506 .
O1W H1B 0.8533 .
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
C3 C1 C2 C3 -1.8(6) 2_665 .
C4 C1 C2 C3 178.7(4) . .
C3 C1 C2 C7 177.3(4) 2_665 .
C4 C1 C2 C7 -2.3(5) . .
C1 C2 C3 C1 1.7(6) . 2_665
C7 C2 C3 C1 -177.3(3) . 2_665
C1 C2 C3 C10 -177.2(4) . .
C7 C2 C3 C10 3.8(6) . .
C2 C1 C4 N2 85.2(5) . .
C3 C1 C4 N2 -94.4(5) 2_665 .
C1 C2 C7 N5 95.7(4) . .
C3 C2 C7 N5 -85.3(5) . .
C1 C3 C10 N8 82.4(5) 2_665 .
C2 C3 C10 N8 -98.7(5) . .
C18 C13 C14 C15 -0.7(6) . .
C19 C13 C14 C15 177.2(4) . .
C13 C14 C15 C16 0.5(6) . .
C13 C14 C15 C20 -178.2(4) . .
C14 C15 C16 C17 0.4(7) . .
C20 C15 C16 C17 179.2(4) . .
C15 C16 C17 C18 -1.2(7) . .
C14 C13 C18 C17 -0.1(7) . .
C19 C13 C18 C17 -177.9(4) . .
C16 C17 C18 C13 1.0(7) . .
C18 C13 C19 O2 -177.1(4) . .
C14 C13 C19 O2 5.1(6) . .
C18 C13 C19 O1 3.8(6) . .
C14 C13 C19 O1 -174.1(4) . .
C16 C15 C20 O3 -179.4(4) . .
C14 C15 C20 O3 -0.7(6) . .
C16 C15 C20 O4 0.8(6) . .
C14 C15 C20 O4 179.5(4) . .
N2 C5 N1 C6 0.9(5) . .
N2 C5 N1 Zn1 179.3(3) . .
N3 C6 N1 C5 -0.9(6) . .
N3 C6 N1 Zn1 -179.2(3) . .
O4 Zn1 N1 C5 -10.8(4) 1_655 .
O1 Zn1 N1 C5 91.8(3) . .
N4 Zn1 N1 C5 -136.3(3) 1_545 .
O4 Zn1 N1 C6 167.2(4) 1_655 .
O1 Zn1 N1 C6 -90.2(4) . .
N4 Zn1 N1 C6 41.7(5) 1_545 .
N1 C5 N2 N3 -0.6(5) . .
N1 C5 N2 C4 -173.6(4) . .
C1 C4 N2 C5 -152.4(4) . .
C1 C4 N2 N3 35.5(6) . .
N1 C6 N3 N2 0.5(6) . .
C5 N2 N3 C6 0.0(5) . .
C4 N2 N3 C6 173.4(4) . .
N5 C8 N4 C9 -1.2(5) . .
N5 C8 N4 Zn1 169.1(3) . 1_565
N6 C9 N4 C8 1.1(6) . .
N6 C9 N4 Zn1 -168.5(3) . 1_565
N4 C8 N5 N6 0.9(5) . .
N4 C8 N5 C7 -176.7(4) . .
C2 C7 N5 C8 119.0(5) . .
C2 C7 N5 N6 -58.4(5) . .
N4 C9 N6 N5 -0.6(6) . .
C8 N5 N6 C9 -0.2(5) . .
C7 N5 N6 C9 177.6(4) . .
N8 C11 N7 C12 -0.7(9) . .
N9 C12 N7 C11 0.8(11) . .
N7 C11 N8 N9 0.5(9) . .
N7 C11 N8 C10 -174.3(6) . .
C3 C10 N8 N9 52.1(7) . .
C3 C10 N8 C11 -133.8(6) . .
N7 C12 N9 N8 -0.5(10) . .
C11 N8 N9 C12 0.0(8) . .
C10 N8 N9 C12 175.3(6) . .
O2 C19 O1 Zn1 0.5(5) . .
C13 C19 O1 Zn1 179.6(3) . .
O4 Zn1 O1 C19 176.2(3) 1_655 .
N1 Zn1 O1 C19 68.0(3) . .
N4 Zn1 O1 C19 -61.9(3) 1_545 .
O3 C20 O4 Zn1 -2.9(5) . 1_455
C15 C20 O4 Zn1 176.9(3) . 1_455
