#------------------------------------------------------------------------------
#$Date: 2016-03-26 16:19:56 +0200 (Sat, 26 Mar 2016) $
#$Revision: 180333 $
#$URL: svn://www.crystallography.net/cod/cif/7/20/02/7200285.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_7200285
loop_
_publ_author_name
'Luo, Feng'
'Che, Yun-xia'
'Zheng, Ji-min'
_publ_section_title
;
 Two new metal--triazole-benzenedicarboxylate frameworks affording an
 uncommon 3,4-connected net and unique 4,6-connected rod packing:
 hydrothermal synthesis, structure, thermostability and luminescence
 studies
;
_journal_issue                   6
_journal_name_full               CrystEngComm
_journal_page_first              1097
_journal_paper_doi               10.1039/b812479e
_journal_volume                  11
_journal_year                    2009
_chemical_formula_sum            'C10 H7 N3 O4 Zn'
_chemical_formula_weight         298.56
_chemical_name_systematic
;
?
;
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2ybc'
_symmetry_space_group_name_H-M   'P 1 21/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                 97.79(3)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   11.288(2)
_cell_length_b                   9.6710(19)
_cell_length_c                   10.281(2)
_cell_measurement_reflns_used    9120
_cell_measurement_temperature    296(2)
_cell_measurement_theta_max      30.16
_cell_measurement_theta_min      3.28
_cell_volume                     1112.0(4)
_computing_cell_refinement       'RAXIS-RAPID Auto(Rigaku, 2004)'
_computing_data_collection       'RAXIS-RAPID Auto(Rigaku, 2004)'
_computing_data_reduction        'CrystalStructure(Rigaku/MSC, 2004)'
_computing_molecular_graphics    'SHELXL-97 (Sheldrick, 2001)'
_computing_publication_material  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1997)'
_diffrn_ambient_temperature      296(2)
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measurement_device_type  'rigaku r-axis rapid IP area detector'
_diffrn_measurement_method       'ω scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0284
_diffrn_reflns_av_sigmaI/netI    0.0231
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_l_max       13
_diffrn_reflns_limit_l_min       -13
_diffrn_reflns_number            10753
_diffrn_reflns_theta_full        27.48
_diffrn_reflns_theta_max         27.48
_diffrn_reflns_theta_min         3.28
_diffrn_source                   'rotating anode'
_exptl_absorpt_coefficient_mu    2.219
_exptl_absorpt_correction_T_max  0.7042
_exptl_absorpt_correction_T_min  0.6530
_exptl_absorpt_correction_type   multi-scan
_exptl_crystal_colour            Colorless
_exptl_crystal_density_diffrn    1.783
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       Block
_exptl_crystal_F_000             600
_exptl_crystal_size_max          0.21
_exptl_crystal_size_mid          0.19
_exptl_crystal_size_min          0.17
_refine_diff_density_max         0.278
_refine_diff_density_min         -0.443
_refine_diff_density_rms         0.063
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.045
_refine_ls_hydrogen_treatment    refU
_refine_ls_matrix_type           full
_refine_ls_number_parameters     167
_refine_ls_number_reflns         2559
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.045
_refine_ls_R_factor_all          0.0271
_refine_ls_R_factor_gt           0.0237
_refine_ls_shift/su_max          0.002
_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+0.4647P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0596
_refine_ls_wR_factor_ref         0.0613
_reflns_number_gt                2312
_reflns_number_total             2559
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            b812479e.txt
_cod_data_source_block           shelxl
_cod_depositor_comments
;
The following automatic conversions were performed:
'_symmetry_cell_setting' value 'Monoclinic' changed to 'monoclinic'
according to '/home/saulius/struct/CIF-dictionaries/cif_core.dic'
dictionary named 'cif_core.dic' version 2.4.1 from
2010-06-29.

'_exptl_absorpt_correction_type' value 'Multi-scan' changed
to 'multi-scan' according to
'/home/saulius/struct/CIF-dictionaries/cif_core.dic' dictionary named
'cif_core.dic' version 2.4.1 from
2010-06-29.

'_refine_ls_hydrogen_treatment' value 'refu' changed to
'refU' according to '/home/saulius/struct/CIF-dictionaries/cif_core.dic'
dictionary named 'cif_core.dic' version 2.4.1 from 2010-06-29.

Automatic conversion script
Id: cif_fix_enum 1527 2010-12-29 10:47:43Z saulius 
;
_cod_original_sg_symbol_H-M      P2(1)/c
_cod_database_code               7200285
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -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
_atom_site_disorder_assembly
_atom_site_disorder_group
C1 C -0.21948(17) 0.8921(2) 0.0358(2) 0.0382(4) Uani 1 1 d . . .
C2 C -0.02583(16) 0.7648(2) 0.07347(19) 0.0359(4) Uani 1 1 d . . .
H2 H 0.0100 0.8395 0.0374 0.043 Uiso 1 1 calc R . .
C3 C -0.14806(17) 0.7678(2) 0.08161(19) 0.0352(4) Uani 1 1 d . . .
C4 C 0.04278(16) 0.6516(2) 0.11854(18) 0.0338(4) Uani 1 1 d . . .
C5 C 0.47874(18) 0.33443(18) 0.24332(17) 0.0348(4) Uani 1 1 d . . .
H5 H 0.4358 0.3588 0.3110 0.042 Uiso 1 1 calc R . .
C6 C 0.17390(17) 0.6507(2) 0.10702(18) 0.0353(4) Uani 1 1 d . . .
C7 C -0.1333(2) 0.5419(2) 0.1786(2) 0.0471(5) Uani 1 1 d . . .
H7 H -0.1692 0.4667 0.2138 0.056 Uiso 1 1 calc R . .
C8 C 0.58790(17) 0.22717(18) 0.12907(17) 0.0337(4) Uani 1 1 d . . .
H8 H 0.6372 0.1602 0.0998 0.040 Uiso 1 1 calc R . .
C9 C -0.20126(18) 0.6552(2) 0.1342(2) 0.0416(4) Uani 1 1 d . . .
H9 H -0.2828 0.6561 0.1396 0.050 Uiso 1 1 calc R . .
C10 C -0.01131(18) 0.5395(2) 0.1708(2) 0.0407(4) Uani 1 1 d . . .
H10 H 0.0341 0.4628 0.2007 0.049 Uiso 1 1 calc R . .
H1A H -0.189(3) 1.070(3) -0.019(3) 0.077(9) Uiso 1 1 d . . .
N1 N 0.48276(14) 0.41049(13) 0.13797(15) 0.0293(3) Uani 1 1 d . . .
N2 N 0.55484(13) 0.34051(14) 0.06358(13) 0.0266(3) Uani 1 1 d . . .
N3 N 0.54275(13) 0.21882(14) 0.24272(14) 0.0282(3) Uani 1 1 d . . .
O1 O 0.23414(12) 0.54343(14) 0.14357(14) 0.0388(3) Uani 1 1 d . . .
O2 O 0.22318(13) 0.75288(16) 0.06246(16) 0.0486(4) Uani 1 1 d . . .
O3 O -0.32692(13) 0.90023(16) 0.02748(18) 0.0517(4) Uani 1 1 d . . .
O4 O -0.15147(14) 0.99486(18) 0.0081(2) 0.0627(5) Uani 1 1 d . . .
Zn1 Zn 0.397206(17) 0.593532(18) 0.106514(17) 0.02457(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'
O O 0.0106 0.0060 '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'
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
_geom_angle_publ_flag
O3 C1 O4 123.21(19) . . ?
O3 C1 C3 124.86(19) . . ?
O4 C1 C3 111.91(17) . . ?
C4 C2 C3 120.70(18) . . ?
C4 C2 H2 119.7 . . ?
C3 C2 H2 119.7 . . ?
C9 C3 C2 119.37(18) . . ?
C9 C3 C1 120.84(17) . . ?
C2 C3 C1 119.79(17) . . ?
C2 C4 C10 119.45(18) . . ?
C2 C4 C6 119.44(17) . . ?
C10 C4 C6 121.09(18) . . ?
N1 C5 N3 112.74(14) . . ?
N1 C5 H5 123.6 . . ?
N3 C5 H5 123.6 . . ?
O2 C6 O1 120.47(17) . . ?
O2 C6 C4 121.10(17) . . ?
O1 C6 C4 118.43(18) . . ?
O2 C6 Zn1 71.67(10) . . ?
O1 C6 Zn1 48.80(9) . . ?
C4 C6 Zn1 167.22(14) . . ?
C9 C7 C10 120.4(2) . . ?
C9 C7 H7 119.8 . . ?
C10 C7 H7 119.8 . . ?
N2 C8 N3 112.48(15) . . ?
N2 C8 H8 123.8 . . ?
N3 C8 H8 123.8 . . ?
C7 C9 C3 120.09(19) . . ?
C7 C9 H9 120.0 . . ?
C3 C9 H9 120.0 . . ?
C4 C10 C7 120.03(19) . . ?
C4 C10 H10 120.0 . . ?
C7 C10 H10 120.0 . . ?
C5 N1 N2 105.85(13) . . ?
C5 N1 Zn1 123.54(12) . . ?
N2 N1 Zn1 130.60(11) . . ?
C8 N2 N1 105.97(13) . . ?
C8 N2 Zn1 128.42(11) . 3_665 ?
N1 N2 Zn1 125.57(10) . 3_665 ?
C5 N3 C8 102.96(14) . . ?
C5 N3 Zn1 128.95(11) . 2_645 ?
C8 N3 Zn1 125.49(12) . 2_645 ?
C6 O1 Zn1 102.52(12) . . ?
C6 O2 Zn1 79.83(11) . . ?
C1 O4 H1A 116(2) . . ?
O1 Zn1 N2 127.67(6) . 3_665 ?
O1 Zn1 N3 102.89(6) . 2_655 ?
N2 Zn1 N3 112.22(6) 3_665 2_655 ?
O1 Zn1 N1 100.97(6) . . ?
N2 Zn1 N1 103.81(6) 3_665 . ?
N3 Zn1 N1 107.49(6) 2_655 . ?
O1 Zn1 O2 57.17(5) . . ?
N2 Zn1 O2 86.79(6) 3_665 . ?
N3 Zn1 O2 86.70(6) 2_655 . ?
N1 Zn1 O2 156.82(6) . . ?
O1 Zn1 C6 28.68(6) . . ?
N2 Zn1 C6 108.24(6) 3_665 . ?
N3 Zn1 C6 95.54(6) 2_655 . ?
N1 Zn1 C6 129.25(6) . . ?
O2 Zn1 C6 28.49(5) . . ?
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
C1 O3 1.207(2) . ?
C1 O4 1.311(2) . ?
C1 C3 1.487(3) . ?
C2 C4 1.384(3) . ?
C2 C3 1.394(3) . ?
C2 H2 0.9300 . ?
C3 C9 1.389(3) . ?
C4 C10 1.388(3) . ?
C4 C6 1.501(3) . ?
C5 N1 1.315(2) . ?
C5 N3 1.332(2) . ?
C5 H5 0.9300 . ?
C6 O2 1.251(2) . ?
C6 O1 1.269(2) . ?
C6 Zn1 2.5813(19) . ?
C7 C9 1.379(3) . ?
C7 C10 1.390(3) . ?
C7 H7 0.9300 . ?
C8 N2 1.314(2) . ?
C8 N3 1.339(2) . ?
C8 H8 0.9300 . ?
C9 H9 0.9300 . ?
C10 H10 0.9300 . ?
N1 N2 1.3689(18) . ?
N1 Zn1 2.0214(14) . ?
N2 Zn1 2.0036(14) 3_665 ?
N3 Zn1 2.0112(14) 2_645 ?
O1 Zn1 1.9895(14) . ?
O2 Zn1 2.4894(14) . ?
O4 H1A 0.87(3) . ?
Zn1 N2 2.0036(14) 3_665 ?
Zn1 N3 2.0112(14) 2_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_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
C4 C2 C3 C9 -0.7(3) . . . . ?
C4 C2 C3 C1 178.36(18) . . . . ?
O3 C1 C3 C9 -8.0(3) . . . . ?
O4 C1 C3 C9 170.4(2) . . . . ?
O3 C1 C3 C2 172.9(2) . . . . ?
O4 C1 C3 C2 -8.7(3) . . . . ?
C3 C2 C4 C10 0.8(3) . . . . ?
C3 C2 C4 C6 179.31(17) . . . . ?
C2 C4 C6 O2 3.0(3) . . . . ?
C10 C4 C6 O2 -178.48(19) . . . . ?
C2 C4 C6 O1 -176.92(18) . . . . ?
C10 C4 C6 O1 1.6(3) . . . . ?
C2 C4 C6 Zn1 -174.4(5) . . . . ?
C10 C4 C6 Zn1 4.0(7) . . . . ?
C10 C7 C9 C3 -0.1(3) . . . . ?
C2 C3 C9 C7 0.4(3) . . . . ?
C1 C3 C9 C7 -178.7(2) . . . . ?
C2 C4 C10 C7 -0.5(3) . . . . ?
C6 C4 C10 C7 -179.0(2) . . . . ?
C9 C7 C10 C4 0.1(3) . . . . ?
N3 C5 N1 N2 -0.4(2) . . . . ?
N3 C5 N1 Zn1 -179.52(12) . . . . ?
N3 C8 N2 N1 -0.5(2) . . . . ?
N3 C8 N2 Zn1 177.08(12) . . . 3_665 ?
C5 N1 N2 C8 0.5(2) . . . . ?
Zn1 N1 N2 C8 179.60(14) . . . . ?
C5 N1 N2 Zn1 -177.16(13) . . . 3_665 ?
Zn1 N1 N2 Zn1 1.9(2) . . . 3_665 ?
N1 C5 N3 C8 0.1(2) . . . . ?
N1 C5 N3 Zn1 162.23(13) . . . 2_645 ?
N2 C8 N3 C5 0.3(2) . . . . ?
N2 C8 N3 Zn1 -162.68(13) . . . 2_645 ?
O2 C6 O1 Zn1 -0.7(2) . . . . ?
C4 C6 O1 Zn1 179.27(14) . . . . ?
O1 C6 O2 Zn1 0.55(17) . . . . ?
C4 C6 O2 Zn1 -179.41(17) . . . . ?
C6 O1 Zn1 N2 -54.03(14) . . . 3_665 ?
C6 O1 Zn1 N3 77.78(13) . . . 2_655 ?
C6 O1 Zn1 N1 -171.22(12) . . . . ?
C6 O1 Zn1 O2 0.36(11) . . . . ?
C5 N1 Zn1 O1 -49.15(17) . . . . ?
N2 N1 Zn1 O1 131.94(16) . . . . ?
C5 N1 Zn1 N2 177.33(16) . . . 3_665 ?
N2 N1 Zn1 N2 -1.59(19) . . . 3_665 ?
C5 N1 Zn1 N3 58.27(17) . . . 2_655 ?
N2 N1 Zn1 N3 -120.65(16) . . . 2_655 ?
C5 N1 Zn1 O2 -67.4(2) . . . . ?
N2 N1 Zn1 O2 113.73(18) . . . . ?
C5 N1 Zn1 C6 -54.57(19) . . . . ?
N2 N1 Zn1 C6 126.51(15) . . . . ?
C6 O2 Zn1 O1 -0.36(11) . . . . ?
C6 O2 Zn1 N2 139.51(12) . . . 3_665 ?
C6 O2 Zn1 N3 -108.00(12) . . . 2_655 ?
C6 O2 Zn1 N1 21.1(2) . . . . ?
O2 C6 Zn1 O1 179.4(2) . . . . ?
C4 C6 Zn1 O1 -2.9(5) . . . . ?
O2 C6 Zn1 N2 -43.05(13) . . . 3_665 ?
O1 C6 Zn1 N2 137.58(12) . . . 3_665 ?
C4 C6 Zn1 N2 134.7(6) . . . 3_665 ?
O2 C6 Zn1 N3 72.54(12) . . . 2_655 ?
O1 C6 Zn1 N3 -106.82(12) . . . 2_655 ?
C4 C6 Zn1 N3 -109.7(6) . . . 2_655 ?
O2 C6 Zn1 N1 -169.48(11) . . . . ?
O1 C6 Zn1 N1 11.15(15) . . . . ?
C4 C6 Zn1 N1 8.2(6) . . . . ?
O1 C6 Zn1 O2 -179.4(2) . . . . ?
C4 C6 Zn1 O2 177.7(7) . . . . ?
