#------------------------------------------------------------------------------
#$Date: 2015-12-19 09:38:02 +0200 (Sat, 19 Dec 2015) $
#$Revision: 171629 $
#$URL: svn://www.crystallography.net/cod/cif/7/22/35/7223574.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_7223574
loop_
_publ_author_name
'Huang, Rong-Yi'
'Jiang, Hao'
'Zhu, Chang-Hai'
'Xu, Heng'
_publ_section_title
;
 Dicarboxylate ligands--modulated assembly of new luminescent zinc(II)
 coordination polymers with in situ formed tetrazole ligand: An
 experimental and theoretical study
;
_journal_name_full               'RSC Adv.'
_journal_paper_doi               10.1039/C5RA20443G
_journal_year                    2015
_chemical_formula_moiety         'C34 H24 N14 O10 Zn3'
_chemical_formula_sum            'C34 H24 N14 O10 Zn3'
_chemical_formula_weight         984.78
_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
_audit_update_record
;
2015-12-16 deposited with the CCDC.
2015-12-17 downloaded from the CCDC.
;
_cell_angle_alpha                104.4540(10)
_cell_angle_beta                 102.4520(10)
_cell_angle_gamma                94.8650(10)
_cell_formula_units_Z            1
_cell_length_a                   8.43950(10)
_cell_length_b                   10.4158(2)
_cell_length_c                   11.11610(10)
_cell_measurement_reflns_used    3435
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      25.65
_cell_measurement_theta_min      2.50
_cell_volume                     913.98(2)
_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, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full 0.992
_diffrn_measured_fraction_theta_max 0.992
_diffrn_measurement_device_type  'CCD area detector'
_diffrn_measurement_method       'phi and omega scans'
_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  0.0604
_diffrn_reflns_av_unetI/netI     0.0556
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_k_max       11
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_l_max       13
_diffrn_reflns_limit_l_min       -13
_diffrn_reflns_number            10191
_diffrn_reflns_theta_full        25.05
_diffrn_reflns_theta_max         25.05
_diffrn_reflns_theta_min         1.95
_exptl_absorpt_coefficient_mu    2.033
_exptl_absorpt_correction_T_max  0.6632
_exptl_absorpt_correction_T_min  0.6411
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'SADABS(Bruker, 2000)'
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.789
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             496
_exptl_crystal_preparation       Luminescent
_exptl_crystal_size_max          0.24
_exptl_crystal_size_mid          0.22
_exptl_crystal_size_min          0.22
_refine_diff_density_max         0.396
_refine_diff_density_min         -0.324
_refine_diff_density_rms         0.075
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.003
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     285
_refine_ls_number_reflns         3224
_refine_ls_number_restraints     3
_refine_ls_restrained_S_all      1.003
_refine_ls_R_factor_all          0.0424
_refine_ls_R_factor_gt           0.0317
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.0232P)²+0.0600P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0643
_refine_ls_wR_factor_ref         0.0667
_reflns_number_gt                2562
_reflns_number_total             3224
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            c5ra20443g2.cif
_cod_data_source_block           1429191
_cod_depositor_comments
;
The following automatic conversions were performed:

'_symmetry_cell_setting' value 'Triclinic' changed to 'triclinic'
according to
/usr/data/users/saulius/crontab/automatic-downloads/rss-feeds/RSC/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 4268 2015-11-12 08:31:59Z antanas 
;
_cod_original_sg_symbol_Hall     ' -P 1'
_cod_original_sg_symbol_H-M      P-1
_cod_database_code               7223574
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
N7 N 0.2069(3) 1.2287(2) 0.2330(2) 0.0275(6) Uani 1 1 d .
Zn1 Zn 0.04945(4) 0.27630(3) 0.34485(3) 0.02585(11) Uani 1 1 d .
Zn2 Zn 0.5000 0.0000 1.0000 0.02791(14) Uani 1 2 d S
O1 O 0.1416(2) 0.2708(2) 0.51701(19) 0.0371(5) Uani 1 1 d .
C11 C 0.2902(4) 0.3143(3) 0.5778(3) 0.0325(7) Uani 1 1 d .
O2 O 0.3808(3) 0.4001(3) 0.5603(2) 0.0612(7) Uani 1 1 d .
C13 C 0.4931(3) 0.2990(3) 0.7762(3) 0.0288(7) Uani 1 1 d .
H13 H 0.5533 0.3795 0.7798 0.035 Uiso 1 1 calc R
C15 C 0.2697(3) 0.1224(3) 0.6765(3) 0.0286(7) Uani 1 1 d .
H15 H 0.1757 0.0826 0.6121 0.034 Uiso 1 1 calc R
C10 C -0.1715(4) 0.4294(3) 0.2025(3) 0.0336(7) Uani 1 1 d .
H10 H -0.2606 0.3611 0.1723 0.040 Uiso 1 1 calc R
N2 N -0.0324(3) 0.4335(2) 0.2965(2) 0.0284(6) Uani 1 1 d .
C8 C 0.0613(4) 0.5461(3) 0.3111(3) 0.0316(7) Uani 1 1 d .
H8 H 0.1629 0.5747 0.3693 0.038 Uiso 1 1 calc R
C9 C -0.1571(4) 0.5400(3) 0.1618(3) 0.0340(8) Uani 1 1 d .
H9 H -0.2331 0.5619 0.0988 0.041 Uiso 1 1 calc R
N3 N -0.0078(3) 0.6148(2) 0.2315(2) 0.0279(6) Uani 1 1 d .
C7 C 0.0594(3) 0.7405(3) 0.2205(3) 0.0275(7) Uani 1 1 d .
C6 C 0.0299(3) 0.7627(3) 0.1008(3) 0.0298(7) Uani 1 1 d .
H6 H -0.0324 0.6970 0.0292 0.036 Uiso 1 1 calc R
C5 C 0.1514(4) 0.8371(3) 0.3273(3) 0.0335(7) Uani 1 1 d .
H5 H 0.1700 0.8212 0.4075 0.040 Uiso 1 1 calc R
C2 C 0.1873(3) 0.9821(3) 0.1941(3) 0.0259(7) Uani 1 1 d .
C4 C 0.0948(3) 0.8844(3) 0.0892(3) 0.0293(7) Uani 1 1 d .
H4 H 0.0753 0.9002 0.0090 0.035 Uiso 1 1 calc R
C3 C 0.2157(4) 0.9575(3) 0.3141(3) 0.0331(7) Uani 1 1 d .
H3 H 0.2786 1.0228 0.3858 0.040 Uiso 1 1 calc R
N4 N 0.3536(3) 1.1301(2) 0.1076(2) 0.0292(6) Uani 1 1 d .
C1 C 0.2513(3) 1.1120(3) 0.1798(3) 0.0258(7) Uani 1 1 d .
N5 N 0.3732(3) 1.2636(3) 0.1176(2) 0.0344(6) Uani 1 1 d .
N6 N 0.2861(3) 1.3227(2) 0.1926(2) 0.0344(6) Uani 1 1 d .
C16 C 0.3274(3) 0.0610(3) 0.7706(3) 0.0230(7) Uani 1 1 d .
C14 C 0.5413(3) 0.2319(3) 0.8675(3) 0.0276(7) Uani 1 1 d .
H14 H 0.6340 0.2702 0.9337 0.033 Uiso 1 1 calc R
N1 N 0.4617(3) 0.1153(2) 0.8657(2) 0.0238(5) Uani 1 1 d .
C17 C 0.2376(3) -0.0684(3) 0.7761(3) 0.0259(7) Uani 1 1 d .
O4 O 0.1138(2) -0.1202(2) 0.6850(2) 0.0362(5) Uani 1 1 d .
O3 O 0.2879(2) -0.11389(19) 0.86919(19) 0.0301(5) Uani 1 1 d .
C12 C 0.3530(3) 0.2436(3) 0.6791(3) 0.0251(7) Uani 1 1 d .
O1W O 0.6328(5) 0.3111(4) 0.4357(4) 0.0928(10) Uani 1 1 d D
H1WB H 0.647(6) 0.375(4) 0.403(5) 0.12(3) Uiso 1 1 d D
H1WA H 0.564(6) 0.330(5) 0.480(5) 0.15(3) Uiso 1 1 d 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
C1 N7 N6 106.2(2) . .
C1 N7 Zn1 132.20(19) . 1_565
N6 N7 Zn1 121.53(17) . 1_565
O1 Zn1 O4 91.77(9) . 2_556
O1 Zn1 N2 125.11(10) . .
O4 Zn1 N2 116.57(9) 2_556 .
O1 Zn1 N7 111.13(9) . 1_545
O4 Zn1 N7 109.38(9) 2_556 1_545
N2 Zn1 N7 102.51(9) . 1_545
O3 Zn2 O3 180.00(8) . 2_657
O3 Zn2 N1 79.77(8) . .
O3 Zn2 N1 100.23(8) 2_657 .
O3 Zn2 N1 100.23(8) . 2_657
O3 Zn2 N1 79.77(8) 2_657 2_657
N1 Zn2 N1 180.000(1) . 2_657
O3 Zn2 N4 91.65(8) . 1_546
O3 Zn2 N4 88.35(8) 2_657 1_546
N1 Zn2 N4 87.15(8) . 1_546
N1 Zn2 N4 92.85(8) 2_657 1_546
O3 Zn2 N4 88.35(8) . 2_666
O3 Zn2 N4 91.65(8) 2_657 2_666
N1 Zn2 N4 92.85(8) . 2_666
N1 Zn2 N4 87.15(8) 2_657 2_666
N4 Zn2 N4 180.000(1) 1_546 2_666
C11 O1 Zn1 124.39(19) . .
O2 C11 O1 126.8(3) . .
O2 C11 C12 119.9(3) . .
O1 C11 C12 113.2(3) . .
C14 C13 C12 118.4(3) . .
C14 C13 H13 120.8 . .
C12 C13 H13 120.8 . .
C16 C15 C12 119.3(3) . .
C16 C15 H15 120.3 . .
C12 C15 H15 120.3 . .
C9 C10 N2 109.0(3) . .
C9 C10 H10 125.5 . .
N2 C10 H10 125.5 . .
C8 N2 C10 106.1(2) . .
C8 N2 Zn1 124.0(2) . .
C10 N2 Zn1 125.6(2) . .
N2 C8 N3 111.5(3) . .
N2 C8 H8 124.2 . .
N3 C8 H8 124.2 . .
C10 C9 N3 106.8(3) . .
C10 C9 H9 126.6 . .
N3 C9 H9 126.6 . .
C8 N3 C9 106.6(3) . .
C8 N3 C7 126.9(3) . .
C9 N3 C7 126.5(3) . .
C5 C7 C6 121.1(3) . .
C5 C7 N3 120.5(3) . .
C6 C7 N3 118.5(3) . .
C7 C6 C4 118.9(3) . .
C7 C6 H6 120.6 . .
C4 C6 H6 120.6 . .
C7 C5 C3 119.4(3) . .
C7 C5 H5 120.3 . .
C3 C5 H5 120.3 . .
C4 C2 C3 119.0(3) . .
C4 C2 C1 120.1(3) . .
C3 C2 C1 120.9(3) . .
C2 C4 C6 121.2(3) . .
C2 C4 H4 119.4 . .
C6 C4 H4 119.4 . .
C5 C3 C2 120.5(3) . .
C5 C3 H3 119.7 . .
C2 C3 H3 119.7 . .
C1 N4 N5 105.8(2) . .
C1 N4 Zn2 134.7(2) . 1_564
N5 N4 Zn2 119.29(16) . 1_564
N4 C1 N7 110.2(3) . .
N4 C1 C2 125.7(3) . .
N7 C1 C2 124.1(2) . .
N6 N5 N4 109.3(2) . .
N5 N6 N7 108.5(2) . .
N1 C16 C15 122.3(3) . .
N1 C16 C17 115.9(2) . .
C15 C16 C17 121.7(3) . .
N1 C14 C13 123.3(3) . .
N1 C14 H14 118.3 . .
C13 C14 H14 118.3 . .
C14 N1 C16 118.1(2) . .
C14 N1 Zn2 130.5(2) . .
C16 N1 Zn2 111.23(18) . .
O3 C17 O4 125.4(3) . .
O3 C17 C16 119.0(3) . .
O4 C17 C16 115.5(3) . .
C17 O4 Zn1 131.1(2) . 2_556
C17 O3 Zn2 113.98(18) . .
C15 C12 C13 118.5(3) . .
C15 C12 C11 120.3(3) . .
C13 C12 C11 121.1(3) . .
H1WB O1W H1WA 107(2) . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
N7 C1 1.334(3) .
N7 N6 1.359(3) .
N7 Zn1 2.019(2) 1_565
Zn1 O1 1.921(2) .
Zn1 O4 1.951(2) 2_556
Zn1 N2 1.980(2) .
Zn1 N7 2.019(2) 1_545
Zn2 O3 2.094(2) .
Zn2 O3 2.094(2) 2_657
Zn2 N1 2.128(2) .
Zn2 N1 2.128(2) 2_657
Zn2 N4 2.215(2) 1_546
Zn2 N4 2.215(2) 2_666
O1 C11 1.273(4) .
C11 O2 1.207(3) .
C11 C12 1.521(4) .
C13 C14 1.382(4) .
C13 C12 1.386(4) .
C13 H13 0.9300 .
C15 C16 1.381(4) .
C15 C12 1.382(4) .
C15 H15 0.9300 .
C10 C9 1.344(4) .
C10 N2 1.382(4) .
C10 H10 0.9300 .
N2 C8 1.311(4) .
C8 N3 1.342(3) .
C8 H8 0.9300 .
C9 N3 1.381(4) .
C9 H9 0.9300 .
N3 C7 1.426(4) .
C7 C5 1.377(4) .
C7 C6 1.381(4) .
C6 C4 1.384(4) .
C6 H6 0.9300 .
C5 C3 1.378(4) .
C5 H5 0.9300 .
C2 C4 1.373(4) .
C2 C3 1.395(4) .
C2 C1 1.473(4) .
C4 H4 0.9300 .
C3 H3 0.9300 .
N4 C1 1.330(3) .
N4 N5 1.360(3) .
N4 Zn2 2.215(2) 1_564
N5 N6 1.304(3) .
C16 N1 1.341(3) .
C16 C17 1.511(4) .
C14 N1 1.330(3) .
C14 H14 0.9300 .
C17 O3 1.251(3) .
C17 O4 1.258(3) .
O4 Zn1 1.951(2) 2_556
O1W H1WB 0.845(10) .
O1W H1WA 0.844(10) .
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
O4 Zn1 O1 C11 152.6(2) 2_556 .
N2 Zn1 O1 C11 -82.8(3) . .
N7 Zn1 O1 C11 41.0(3) 1_545 .
Zn1 O1 C11 O2 25.6(5) . .
Zn1 O1 C11 C12 -152.70(18) . .
C9 C10 N2 C8 0.6(3) . .
C9 C10 N2 Zn1 -156.7(2) . .
O1 Zn1 N2 C8 66.4(3) . .
O4 Zn1 N2 C8 179.6(2) 2_556 .
N7 Zn1 N2 C8 -61.0(2) 1_545 .
O1 Zn1 N2 C10 -140.3(2) . .
O4 Zn1 N2 C10 -27.1(3) 2_556 .
N7 Zn1 N2 C10 92.3(2) 1_545 .
C10 N2 C8 N3 -0.5(3) . .
Zn1 N2 C8 N3 157.14(18) . .
N2 C10 C9 N3 -0.4(3) . .
N2 C8 N3 C9 0.3(3) . .
N2 C8 N3 C7 -179.6(2) . .
C10 C9 N3 C8 0.0(3) . .
C10 C9 N3 C7 179.9(2) . .
C8 N3 C7 C5 -35.7(4) . .
C9 N3 C7 C5 144.5(3) . .
C8 N3 C7 C6 144.3(3) . .
C9 N3 C7 C6 -35.5(4) . .
C5 C7 C6 C4 0.0(4) . .
N3 C7 C6 C4 -180.0(2) . .
C6 C7 C5 C3 -0.3(4) . .
N3 C7 C5 C3 179.7(2) . .
C3 C2 C4 C6 0.0(4) . .
C1 C2 C4 C6 -178.4(2) . .
C7 C6 C4 C2 0.1(4) . .
C7 C5 C3 C2 0.4(4) . .
C4 C2 C3 C5 -0.3(4) . .
C1 C2 C3 C5 178.1(3) . .
N5 N4 C1 N7 0.2(3) . .
Zn2 N4 C1 N7 174.1(2) 1_564 .
N5 N4 C1 C2 176.9(3) . .
Zn2 N4 C1 C2 -9.2(5) 1_564 .
N6 N7 C1 N4 -0.4(3) . .
Zn1 N7 C1 N4 176.7(2) 1_565 .
N6 N7 C1 C2 -177.1(3) . .
Zn1 N7 C1 C2 -0.1(4) 1_565 .
C4 C2 C1 N4 -60.9(4) . .
C3 C2 C1 N4 120.7(3) . .
C4 C2 C1 N7 115.3(3) . .
C3 C2 C1 N7 -63.0(4) . .
C1 N4 N5 N6 0.0(3) . .
Zn2 N4 N5 N6 -175.00(18) 1_564 .
N4 N5 N6 N7 -0.3(3) . .
C1 N7 N6 N5 0.4(3) . .
Zn1 N7 N6 N5 -177.03(19) 1_565 .
C12 C15 C16 N1 0.4(4) . .
C12 C15 C16 C17 177.3(2) . .
C12 C13 C14 N1 1.4(4) . .
C13 C14 N1 C16 -0.5(4) . .
C13 C14 N1 Zn2 -175.10(19) . .
C15 C16 N1 C14 -0.4(4) . .
C17 C16 N1 C14 -177.5(2) . .
C15 C16 N1 Zn2 175.19(19) . .
C17 C16 N1 Zn2 -1.9(3) . .
O3 Zn2 N1 C14 175.5(2) . .
O3 Zn2 N1 C14 -4.5(2) 2_657 .
N1 Zn2 N1 C14 57(100) 2_657 .
N4 Zn2 N1 C14 83.3(2) 1_546 .
N4 Zn2 N1 C14 -96.7(2) 2_666 .
O3 Zn2 N1 C16 0.65(17) . .
O3 Zn2 N1 C16 -179.35(17) 2_657 .
N1 Zn2 N1 C16 -118(100) 2_657 .
N4 Zn2 N1 C16 -91.55(18) 1_546 .
N4 Zn2 N1 C16 88.45(18) 2_666 .
N1 C16 C17 O3 2.9(3) . .
C15 C16 C17 O3 -174.2(2) . .
N1 C16 C17 O4 -178.4(2) . .
C15 C16 C17 O4 4.5(4) . .
O3 C17 O4 Zn1 3.8(4) . 2_556
C16 C17 O4 Zn1 -174.83(16) . 2_556
O4 C17 O3 Zn2 179.2(2) . .
C16 C17 O3 Zn2 -2.2(3) . .
O3 Zn2 O3 C17 -57(100) 2_657 .
N1 Zn2 O3 C17 0.88(17) . .
N1 Zn2 O3 C17 -179.12(17) 2_657 .
N4 Zn2 O3 C17 87.69(18) 1_546 .
N4 Zn2 O3 C17 -92.31(18) 2_666 .
C16 C15 C12 C13 0.5(4) . .
C16 C15 C12 C11 -179.0(2) . .
C14 C13 C12 C15 -1.3(4) . .
C14 C13 C12 C11 178.1(2) . .
O2 C11 C12 C15 -161.7(3) . .
O1 C11 C12 C15 16.7(4) . .
O2 C11 C12 C13 19.0(4) . .
O1 C11 C12 C13 -162.7(3) . .
