#------------------------------------------------------------------------------
#$Date: 2016-02-14 06:40:26 +0200 (Sun, 14 Feb 2016) $
#$Revision: 176432 $
#$URL: svn://www.crystallography.net/cod/cif/7/20/95/7209589.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_7209589
loop_
_publ_author_name
'Gao, JinYing'
'Wang, Ning'
'Xiong, XiaHua'
'Chen, ChuJun'
'Xie, WeiPing'
'Ran, XingRui'
'Long, Yi'
'Yue, ShanTang'
'Liu, YingLiang'
_publ_section_title
;
 Syntheses, structures, and photoluminescent properties of a series of
 zinc(ii)--3-amino-1,2,4-triazolate coordination polymers constructed by
 varying carboxylate anions
;
_journal_issue                   17
_journal_name_full               CrystEngComm
_journal_page_first              3261
_journal_paper_doi               10.1039/c3ce00049d
_journal_volume                  15
_journal_year                    2013
_chemical_formula_moiety         'C14 H12 N8 O10 Zn3, 3(O) '
_chemical_formula_sum            'C14 H12 N8 O13 Zn3'
_chemical_formula_weight         696.49
_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                 100.788(2)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   7.9770(9)
_cell_length_b                   16.763(2)
_cell_length_c                   15.8519(19)
_cell_measurement_temperature    296(2)
_cell_volume                     2082.2(4)
_computing_cell_refinement       'Bruker SMART'
_computing_data_collection       'Bruker SMART'
_computing_data_reduction        'Bruker SAINT'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 2008)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      296(2)
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.998
_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  0.0275
_diffrn_reflns_av_sigmaI/netI    0.0310
_diffrn_reflns_limit_h_max       8
_diffrn_reflns_limit_h_min       -9
_diffrn_reflns_limit_k_max       19
_diffrn_reflns_limit_k_min       -19
_diffrn_reflns_limit_l_max       16
_diffrn_reflns_limit_l_min       -18
_diffrn_reflns_number            5203
_diffrn_reflns_theta_full        25.00
_diffrn_reflns_theta_max         25.00
_diffrn_reflns_theta_min         2.43
_exptl_absorpt_coefficient_mu    3.521
_exptl_absorpt_correction_T_max  0.531
_exptl_absorpt_correction_T_min  0.472
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   SADABS,Bruker(2002)
_exptl_crystal_colour            white
_exptl_crystal_density_diffrn    2.222
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             1384
_exptl_crystal_size_max          0.22
_exptl_crystal_size_mid          0.18
_exptl_crystal_size_min          0.18
_refine_diff_density_max         2.120
_refine_diff_density_min         -1.570
_refine_diff_density_rms         0.218
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.068
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     169
_refine_ls_number_reflns         1835
_refine_ls_number_restraints     611
_refine_ls_restrained_S_all      1.143
_refine_ls_R_factor_all          0.0866
_refine_ls_R_factor_gt           0.0781
_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)+(0.0907P)²+83.5788P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1936
_refine_ls_wR_factor_ref         0.2009
_reflns_number_gt                1608
_reflns_number_total             1838
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            c3ce00049d.txt
_cod_data_source_block           30_5
_cod_original_sg_symbol_Hall     '-C 2yc '
_cod_original_sg_symbol_H-M      'C 2/c '
_cod_original_formula_sum        'C14 H12 N8 O13 Zn3 '
_cod_database_code               7209589
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
Zn1 Zn 1.0000 0.06447(9) 0.2500 0.0201(4) Uani 1 2 d SU
Zn2 Zn 0.57382(15) 0.17562(7) 0.50431(8) 0.0276(4) Uani 1 1 d U
C3 C 0.3042(12) 0.0950(6) 0.5014(6) 0.025(2) Uani 1 1 d U
O1 O 0.4062(8) 0.0779(4) 0.4528(4) 0.0279(12) Uani 1 1 d U
O2 O 0.3325(8) 0.1528(4) 0.5518(4) 0.0265(11) Uani 1 1 d U
C5 C 0.0385(11) 0.0622(5) 0.5562(5) 0.0184(18) Uani 1 1 d U
H4 H 0.0654 0.1044 0.5945 0.022 Uiso 1 1 calc R
C6 C 0.1070(11) -0.0184(5) 0.4419(5) 0.0182(18) Uani 1 1 d U
C4 C 0.1470(11) 0.0454(5) 0.4988(5) 0.0188(18) Uani 1 1 d U
N1 N 0.7387(9) 0.1709(4) 0.4237(4) 0.0153(15) Uani 1 1 d U
N4 N 0.6436(10) 0.0550(5) 0.3402(5) 0.0264(18) Uani 1 1 d U
H2 H 0.5578 0.0482 0.3652 0.032 Uiso 1 1 calc R
H3 H 0.6606 0.0225 0.3006 0.032 Uiso 1 1 calc R
C2 C 0.7522(11) 0.1169(5) 0.3633(5) 0.0162(17) Uani 1 1 d U
N3 N 0.8920(9) 0.1308(4) 0.3277(5) 0.0195(16) Uani 1 1 d U
C1 C 0.9620(11) 0.1964(5) 0.3688(5) 0.0209(19) Uani 1 1 d U
H1 H 1.0609 0.2204 0.3580 0.025 Uiso 1 1 calc R
N2 N 0.8753(7) 0.2227(3) 0.4259(4) 0.0171(15) Uani 1 1 d U
O1W O 0.3909(7) 0.2406(3) 0.3992(4) 0.0582(15) Uani 1 1 d RU
H1A H 0.3324 0.2408 0.4399 0.070 Uiso 1 1 d R
H1B H 0.3360 0.2717 0.3617 0.070 Uiso 1 1 d R
O2W O 0.0000(7) 0.1909(3) 0.7500(4) 0.176(12) Uani 1 2 d SRU
O3 O 0.6893(10) 0.1007(5) 0.6092(5) 0.0386(12) Uani 1 1 d U
C7 C 0.7890(13) 0.0423(6) 0.6242(6) 0.0302(16) Uani 1 1 d U
O4 O 0.8171(9) 0.0082(4) 0.6967(4) 0.0296(16) Uani 1 1 d U
O3W O 0.151(6) 0.344(3) 0.269(4) 0.42(2) Uani 1 1 d U
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 O4 103.4(4) 6 5_756
O4 Zn1 N3 117.2(3) 6 2_755
O4 Zn1 N3 104.0(3) 5_756 2_755
O4 Zn1 N3 104.0(3) 6 .
O4 Zn1 N3 117.2(3) 5_756 .
N3 Zn1 N3 111.3(4) 2_755 .
N1 Zn2 N2 107.1(3) . 7_656
N1 Zn2 O3 103.5(3) . .
N2 Zn2 O3 93.2(3) 7_656 .
N1 Zn2 O1 99.3(3) . .
N2 Zn2 O1 152.0(3) 7_656 .
O3 Zn2 O1 89.7(3) . .
N1 Zn2 O2 157.3(3) . .
N2 Zn2 O2 93.3(2) 7_656 .
O3 Zn2 O2 84.9(3) . .
O1 Zn2 O2 59.2(3) . .
N1 Zn2 O1W 87.7(2) . .
N2 Zn2 O1W 91.8(2) 7_656 .
O3 Zn2 O1W 165.8(3) . .
O1 Zn2 O1W 79.7(2) . .
O2 Zn2 O1W 81.6(2) . .
O2 C3 O1 120.7(9) . .
O2 C3 C4 119.8(8) . .
O1 C3 C4 119.6(8) . .
C3 O1 Zn2 91.3(6) . .
C3 O2 Zn2 88.9(6) . .
C6 C5 C4 122.2(8) 5_556 .
C5 C6 C4 119.0(8) 5_556 .
C5 C6 C7 116.7(8) 5_556 5_656
C4 C6 C7 124.3(8) . 5_656
C5 C4 C6 118.7(8) . .
C5 C4 C3 119.2(8) . .
C6 C4 C3 122.0(8) . .
C2 N1 N2 105.9(6) . .
C2 N1 Zn2 129.5(6) . .
N2 N1 Zn2 124.4(5) . .
N1 C2 N4 125.3(8) . .
N1 C2 N3 111.3(7) . .
N4 C2 N3 123.4(8) . .
C1 N3 C2 103.7(7) . .
C1 N3 Zn1 125.0(6) . .
C2 N3 Zn1 130.5(6) . .
N2 C1 N3 112.6(8) . .
C1 N2 N1 106.4(6) . .
C1 N2 Zn2 125.5(5) . 7_656
N1 N2 Zn2 127.9(5) . 7_656
C7 O3 Zn2 140.1(7) . .
O3 C7 O4 121.5(10) . .
O3 C7 C6 119.1(9) . 5_656
O4 C7 C6 119.0(9) . 5_656
C7 O4 Zn1 131.4(7) . 5_756
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Zn1 O4 1.966(7) 6
Zn1 O4 1.966(7) 5_756
Zn1 N3 1.973(7) 2_755
Zn1 N3 1.973(7) .
Zn2 N1 2.000(7) .
Zn2 N2 2.031(6) 7_656
Zn2 O3 2.148(8) .
Zn2 O1 2.175(7) .
Zn2 O2 2.228(7) .
Zn2 O1W 2.276(6) .
C3 O2 1.250(12) .
C3 O1 1.253(12) .
C3 C4 1.498(13) .
C5 C6 1.379(12) 5_556
C5 C4 1.396(12) .
C6 C5 1.379(12) 5_556
C6 C4 1.398(12) .
C6 C7 1.507(13) 5_656
N1 C2 1.336(11) .
N1 N2 1.390(9) .
N4 C2 1.358(12) .
C2 N3 1.361(11) .
N3 C1 1.344(12) .
C1 N2 1.314(11) .
N2 Zn2 2.031(6) 7_656
O3 C7 1.256(13) .
C7 O4 1.266(12) .
C7 C6 1.507(13) 5_656
O4 Zn1 1.966(7) 5_756
