#------------------------------------------------------------------------------
#$Date: 2016-02-14 06:40:26 +0200 (Sun, 14 Feb 2016) $
#$Revision: 176432 $
#$URL: svn://www.crystallography.net/cod/cif/4/50/84/4508428.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_4508428
loop_
_publ_author_name
'Yang, Yan'
'Du, Peng'
'Liu, Ying-Ying'
'Ma, Jian-Fang'
_publ_section_title
;
 A Series of Coordination Polymers Constructed by Flexible 4-Substituted
 Bis(1,2,4-triazole) Ligands and Polycarboxylate Anions: Syntheses,
 Structures, and Photoluminescent Properties
;
_journal_issue                   11
_journal_name_full               'Crystal Growth & Design'
_journal_page_first              4781
_journal_paper_doi               10.1021/cg400934z
_journal_volume                  13
_journal_year                    2013
_chemical_formula_moiety         'C28 H18 N6 O10 Zn2'
_chemical_formula_sum            'C28 H18 N6 O10 Zn2'
_chemical_formula_weight         729.30
_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                92.856(6)
_cell_angle_beta                 108.841(8)
_cell_angle_gamma                111.401(7)
_cell_formula_units_Z            1
_cell_length_a                   7.5009(7)
_cell_length_b                   9.6296(6)
_cell_length_c                   10.3322(9)
_cell_measurement_reflns_used    1755
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      29.0349
_cell_measurement_theta_min      3.0683
_cell_volume                     645.60(11)
_computing_cell_refinement       CrysAlis
_computing_data_collection       'CrysAlis (Oxford Diffraction, 2006)'
_computing_data_reduction        CrysAlis
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 2008)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1997)'
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full 0.995
_diffrn_measured_fraction_theta_max 0.995
_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  0.0350
_diffrn_reflns_av_sigmaI/netI    0.1084
_diffrn_reflns_limit_h_max       9
_diffrn_reflns_limit_h_min       -7
_diffrn_reflns_limit_k_max       10
_diffrn_reflns_limit_k_min       -11
_diffrn_reflns_limit_l_max       12
_diffrn_reflns_limit_l_min       -10
_diffrn_reflns_number            4145
_diffrn_reflns_theta_full        25.00
_diffrn_reflns_theta_max         25.34
_diffrn_reflns_theta_min         3.07
_exptl_absorpt_coefficient_mu    1.936
_exptl_absorpt_correction_T_max  0.7470
_exptl_absorpt_correction_T_min  0.6133
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
CrysAlis (Oxford Diffraction, 2006)
;
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.876
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             368
_exptl_crystal_size_max          0.28
_exptl_crystal_size_mid          0.26
_exptl_crystal_size_min          0.16
_refine_diff_density_max         0.488
_refine_diff_density_min         -0.556
_refine_diff_density_rms         0.084
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.866
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     208
_refine_ls_number_reflns         2357
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      0.866
_refine_ls_R_factor_all          0.0732
_refine_ls_R_factor_gt           0.0414
_refine_ls_shift/su_max          0.003
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.0305P)²+0.0000P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0717
_refine_ls_wR_factor_ref         0.0759
_reflns_number_gt                1499
_reflns_number_total             2357
_reflns_threshold_expression     >2σ(I)
_cod_data_source_file            cg400934z_si_002.cif
_cod_data_source_block           Compound-7
_cod_original_cell_volume        645.60(9)
_cod_original_sg_symbol_Hall     '-p1 '
_cod_original_sg_symbol_H-M      p-1
_cod_database_code               4508428
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 0.26486(7) 0.45830(5) 0.06448(6) 0.02955(18) Uani 1 1 d .
C1 C 0.4626(9) 0.6610(7) 0.4644(6) 0.0631(16) Uani 1 1 d .
H1 H 0.4645 0.6592 0.5548 0.076 Uiso 1 1 calc R
C2 C 0.5281(6) 0.7371(5) 0.2871(5) 0.0405(12) Uani 1 1 d .
H2 H 0.5825 0.7968 0.2299 0.049 Uiso 1 1 calc R
C3 C 0.7163(7) 0.9262(8) 0.5068(6) 0.0561(16) Uani 1 1 d .
C4 C 0.7414(7) 1.0505(7) 0.4458(7) 0.0664(18) Uani 1 1 d .
H4 H 0.6697 1.0412 0.3515 0.080 Uiso 1 1 calc R
C5 C 0.8755(8) 1.1900(8) 0.5278(8) 0.083(2) Uani 1 1 d .
C6 C 0.9810(8) 1.2057(9) 0.6711(7) 0.084(3) Uani 1 1 d .
H6 H 1.0698 1.3008 0.7262 0.101 Uiso 1 1 calc R
C7 C 0.9498(9) 1.0795(11) 0.7258(8) 0.104(3) Uani 1 1 d .
H7 H 1.0190 1.0881 0.8204 0.125 Uiso 1 1 calc R
C8 C 0.8200(7) 0.9396(8) 0.6472(5) 0.080(2) Uani 1 1 d .
H8 H 0.8012 0.8538 0.6876 0.096 Uiso 1 1 calc R
C9 C 1.0223(11) 1.4447(7) 0.5466(8) 0.112(3) Uani 1 1 d .
H9A H 1.1652 1.4586 0.5751 0.135 Uiso 1 1 calc R
H9B H 0.9884 1.4547 0.6286 0.135 Uiso 1 1 calc R
C10 C 0.4822(5) 0.1342(4) 0.0402(4) 0.0224(9) Uani 1 1 d .
C11 C 0.6640(5) 0.1421(4) 0.0253(4) 0.0239(10) Uani 1 1 d .
C12 C 0.3224(5) -0.0079(4) 0.0138(4) 0.0277(10) Uani 1 1 d .
H12 H 0.2010 -0.0129 0.0230 0.033 Uiso 1 1 calc R
C13 C 0.4445(5) 0.2700(4) 0.0818(5) 0.0244(10) Uani 1 1 d .
C14 C 0.8424(5) 0.2919(4) 0.0490(4) 0.0258(10) Uani 1 1 d .
N1 N 0.3927(5) 0.5982(4) 0.2469(4) 0.0376(9) Uani 1 1 d .
N2 N 0.3499(6) 0.5490(5) 0.3613(5) 0.0578(12) Uani 1 1 d .
N3 N 0.5781(5) 0.7820(5) 0.4237(4) 0.0459(11) Uani 1 1 d .
O1 O 0.8923(6) 1.3072(6) 0.4581(5) 0.1030(18) Uani 1 1 d .
O2 O 0.3755(3) 0.3341(3) -0.0159(3) 0.0304(7) Uani 1 1 d .
O3 O 0.4638(5) 0.3051(3) 0.2022(3) 0.0505(9) Uani 1 1 d .
O4 O 0.8179(3) 0.4130(3) 0.0669(3) 0.0290(7) Uani 1 1 d .
O5 O 1.0054(4) 0.2850(3) 0.0476(3) 0.0390(8) 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
O2 Zn1 N1 128.90(12) . .
O2 Zn1 O4 110.16(12) . 2_665
N1 Zn1 O4 102.32(13) . 2_665
O2 Zn1 O5 95.43(10) . 1_455
N1 Zn1 O5 112.22(14) . 1_455
O4 Zn1 O5 106.28(11) 2_665 1_455
N2 C1 N3 110.8(5) . .
N2 C1 H1 124.6 . .
N3 C1 H1 124.6 . .
N1 C2 N3 109.7(4) . .
N1 C2 H2 125.1 . .
N3 C2 H2 125.1 . .
C4 C3 C8 121.2(6) . .
C4 C3 N3 118.6(5) . .
C8 C3 N3 120.2(6) . .
C3 C4 C5 118.0(7) . .
C3 C4 H4 121.0 . .
C5 C4 H4 121.0 . .
O1 C5 C4 114.0(7) . .
O1 C5 C6 124.5(6) . .
C4 C5 C6 121.5(8) . .
C7 C6 C5 118.0(6) . .
C7 C6 H6 121.0 . .
C5 C6 H6 121.0 . .
C6 C7 C8 121.9(8) . .
C6 C7 H7 119.0 . .
C8 C7 H7 119.0 . .
C7 C8 C3 119.3(7) . .
C7 C8 H8 120.3 . .
C3 C8 H8 120.3 . .
O1 C9 C9 101.0(8) . 2_786
O1 C9 H9A 111.6 . .
C9 C9 H9A 111.6 2_786 .
O1 C9 H9B 111.6 . .
C9 C9 H9B 111.6 2_786 .
H9A C9 H9B 109.4 . .
C12 C10 C11 118.6(3) . .
C12 C10 C13 116.9(3) . .
C11 C10 C13 124.5(3) . .
C12 C11 C10 118.4(3) 2_655 .
C12 C11 C14 119.8(3) 2_655 .
C10 C11 C14 121.8(3) . .
C11 C12 C10 123.0(3) 2_655 .
C11 C12 H12 118.5 2_655 .
C10 C12 H12 118.5 . .
O3 C13 O2 123.4(4) . .
O3 C13 C10 119.6(4) . .
O2 C13 C10 116.6(4) . .
O5 C14 O4 124.9(3) . .
O5 C14 C11 116.3(3) . .
O4 C14 C11 118.8(3) . .
C2 N1 N2 107.9(4) . .
C2 N1 Zn1 131.3(3) . .
N2 N1 Zn1 120.7(3) . .
C1 N2 N1 106.3(4) . .
C2 N3 C1 105.3(4) . .
C2 N3 C3 127.5(5) . .
C1 N3 C3 127.2(5) . .
C5 O1 C9 111.3(6) . .
C13 O2 Zn1 104.9(2) . .
C14 O4 Zn1 132.2(3) . 2_665
C14 O5 Zn1 127.2(2) . 1_655
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Zn1 O2 1.970(2) .
Zn1 N1 1.981(3) .
Zn1 O4 1.987(3) 2_665
Zn1 O5 1.996(2) 1_455
C1 N2 1.285(6) .
C1 N3 1.354(6) .
C1 H1 0.9300 .
C2 N1 1.294(5) .
C2 N3 1.341(5) .
C2 H2 0.9300 .
C3 C4 1.361(8) .
C3 C8 1.380(7) .
C3 N3 1.413(6) .
C4 C5 1.372(7) .
C4 H4 0.9300 .
C5 O1 1.358(8) .
C5 C6 1.405(9) .
C6 C7 1.341(10) .
C6 H6 0.9300 .
C7 C8 1.359(8) .
C7 H7 0.9300 .
C8 H8 0.9300 .
C9 O1 1.379(7) .
C9 C9 1.526(13) 2_786
C9 H9A 0.9700 .
C9 H9B 0.9700 .
C10 C12 1.392(5) .
C10 C11 1.396(5) .
C10 C13 1.506(5) .
C11 C12 1.384(5) 2_655
C11 C14 1.508(5) .
C12 C11 1.384(5) 2_655
C12 H12 0.9300 .
C13 O3 1.219(5) .
C13 O2 1.275(5) .
C14 O5 1.253(4) .
C14 O4 1.259(4) .
N1 N2 1.384(5) .
O4 Zn1 1.987(3) 2_665
O5 Zn1 1.996(2) 1_655
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
C8 C3 C4 C5 1.0(8) . .
N3 C3 C4 C5 179.8(4) . .
C3 C4 C5 O1 179.4(5) . .
C3 C4 C5 C6 -1.5(8) . .
O1 C5 C6 C7 -179.8(6) . .
C4 C5 C6 C7 1.1(9) . .
C5 C6 C7 C8 -0.3(10) . .
C6 C7 C8 C3 -0.2(10) . .
C4 C3 C8 C7 -0.2(8) . .
N3 C3 C8 C7 -178.9(5) . .
C12 C10 C11 C12 -0.5(6) . 2_655
C13 C10 C11 C12 -179.9(4) . 2_655
C12 C10 C11 C14 178.7(4) . .
C13 C10 C11 C14 -0.7(6) . .
C11 C10 C12 C11 0.6(7) . 2_655
C13 C10 C12 C11 180.0(4) . 2_655
C12 C10 C13 O3 80.9(5) . .
C11 C10 C13 O3 -99.7(5) . .
C12 C10 C13 O2 -93.0(4) . .
C11 C10 C13 O2 86.4(5) . .
C12 C11 C14 O5 -8.3(6) 2_655 .
C10 C11 C14 O5 172.5(4) . .
C12 C11 C14 O4 171.0(4) 2_655 .
C10 C11 C14 O4 -8.2(6) . .
N3 C2 N1 N2 0.4(5) . .
N3 C2 N1 Zn1 -175.9(3) . .
O2 Zn1 N1 C2 81.0(4) . .
O4 Zn1 N1 C2 -48.0(4) 2_665 .
O5 Zn1 N1 C2 -161.5(4) 1_455 .
O2 Zn1 N1 N2 -94.9(3) . .
O4 Zn1 N1 N2 136.1(3) 2_665 .
O5 Zn1 N1 N2 22.6(3) 1_455 .
N3 C1 N2 N1 -0.1(6) . .
C2 N1 N2 C1 -0.2(5) . .
Zn1 N1 N2 C1 176.6(3) . .
N1 C2 N3 C1 -0.4(5) . .
N1 C2 N3 C3 -178.5(4) . .
N2 C1 N3 C2 0.3(6) . .
N2 C1 N3 C3 178.4(4) . .
C4 C3 N3 C2 29.5(7) . .
C8 C3 N3 C2 -151.7(4) . .
C4 C3 N3 C1 -148.1(5) . .
C8 C3 N3 C1 30.7(7) . .
C4 C5 O1 C9 177.5(5) . .
C6 C5 O1 C9 -1.6(8) . .
C9 C9 O1 C5 -167.8(7) 2_786 .
O3 C13 O2 Zn1 -11.0(4) . .
C10 C13 O2 Zn1 162.7(2) . .
N1 Zn1 O2 C13 46.8(3) . .
O4 Zn1 O2 C13 172.9(2) 2_665 .
O5 Zn1 O2 C13 -77.6(2) 1_455 .
O5 C14 O4 Zn1 86.4(5) . 2_665
C11 C14 O4 Zn1 -92.8(4) . 2_665
O4 C14 O5 Zn1 -2.9(6) . 1_655
C11 C14 O5 Zn1 176.3(3) . 1_655
