#------------------------------------------------------------------------------
#$Date: 2019-11-17 09:20:35 +0200 (Sun, 17 Nov 2019) $
#$Revision: 229068 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/23/01/7230180.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_7230180
loop_
_publ_author_name
'Zhang, Xiu-Mei'
'Liu, Feng'
'Gao, Wei'
'Huang, Hong'
'Liu, Jie-Ping'
_publ_section_title
;
 Six novel coordination polymers based on the
 5-(1H-tetrazol-5-yl)isophthalic acid ligand: structures, luminescence,
 and magnetic properties
;
_journal_issue                   14
_journal_name_full               CrystEngComm
_journal_page_first              1985
_journal_paper_doi               10.1039/C8CE00030A
_journal_volume                  20
_journal_year                    2018
_chemical_formula_sum            'C21 H16 N6 O7 Zn2'
_chemical_formula_weight         595.14
_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_Hall           '-P 1'
_space_group_name_H-M_alt        'P -1'
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_atom_sites_solution_hydrogens   mixed
_audit_creation_method           SHELXL-2014/7
_audit_update_record
;
2017-12-22 deposited with the CCDC.
2018-02-22 downloaded from the CCDC.
;
_cell_angle_alpha                93.0700(10)
_cell_angle_beta                 92.0680(10)
_cell_angle_gamma                108.4260(10)
_cell_formula_units_Z            2
_cell_length_a                   7.6026(3)
_cell_length_b                   10.2758(4)
_cell_length_c                   15.0264(6)
_cell_measurement_reflns_used    9073
_cell_measurement_temperature    298(2)
_cell_measurement_theta_max      27.62
_cell_measurement_theta_min      2.93
_cell_volume                     1110.38(8)
_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-2014/7 (Sheldrick, 2014)'
_computing_structure_solution    'Bruker SHELXTL'
_diffrn_ambient_temperature      298(2)
_diffrn_measured_fraction_theta_full 0.987
_diffrn_measured_fraction_theta_max 0.987
_diffrn_measurement_device_type  'CCD area detector'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0189
_diffrn_reflns_av_unetI/netI     0.0193
_diffrn_reflns_Laue_measured_fraction_full 0.987
_diffrn_reflns_Laue_measured_fraction_max 0.987
_diffrn_reflns_limit_h_max       9
_diffrn_reflns_limit_h_min       -8
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_l_max       17
_diffrn_reflns_limit_l_min       -17
_diffrn_reflns_number            11870
_diffrn_reflns_point_group_measured_fraction_full 0.987
_diffrn_reflns_point_group_measured_fraction_max 0.987
_diffrn_reflns_theta_full        25.004
_diffrn_reflns_theta_max         25.004
_diffrn_reflns_theta_min         2.934
_diffrn_source                   'fine-focus sealed tube'
_exptl_absorpt_coefficient_mu    2.218
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.780
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             600
_exptl_crystal_size_max          0.100
_exptl_crystal_size_mid          0.100
_exptl_crystal_size_min          0.080
_refine_diff_density_max         0.541
_refine_diff_density_min         -0.447
_refine_diff_density_rms         0.064
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.080
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     334
_refine_ls_number_reflns         3856
_refine_ls_number_restraints     4
_refine_ls_restrained_S_all      1.080
_refine_ls_R_factor_all          0.0280
_refine_ls_R_factor_gt           0.0241
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[σ²(Fo²)+(0.0340P)²+0.6471P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0618
_refine_ls_wR_factor_ref         0.0642
_reflns_Friedel_coverage         0.000
_reflns_number_gt                3479
_reflns_number_total             3856
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            c8ce00030a2.cif
_cod_data_source_block           2
_cod_depositor_comments
'Adding full bibliography for 7230178--7230183.cif.'
_cod_database_code               7230180
_shelx_shelxl_version_number     2014/7
_shelx_space_group_comment
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;
_shelx_estimated_absorpt_t_min   0.809
_shelx_estimated_absorpt_t_max   0.842
loop_
_space_group_symop_operation_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_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
Zn1 Zn 0.31579(3) 0.33182(2) 0.63064(2) 0.02248(8) Uani 1 1 d . .
Zn2 Zn 0.55387(3) 0.22524(2) 0.77825(2) 0.02311(8) Uani 1 1 d . .
O1 O 0.2827(2) 0.46143(15) 0.54428(10) 0.0298(4) Uani 1 1 d . .
O2 O 0.3074(4) 0.5807(2) 0.67193(12) 0.0726(8) Uani 1 1 d . .
O3 O 0.4104(2) 1.07856(15) 0.67311(10) 0.0316(4) Uani 1 1 d . .
O4 O 0.3054(2) 1.16311(15) 0.55606(10) 0.0285(3) Uani 1 1 d . .
O5 O 0.5264(2) 0.37479(15) 0.71265(11) 0.0317(4) Uani 1 1 d D .
H5 H 0.599(3) 0.4546(15) 0.7229(19) 0.048 Uiso 1 1 d D U
O6 O 0.2387(6) 0.2951(5) 0.3739(2) 0.1475(16) Uani 1 1 d . .
O7 O -0.0229(7) 0.6181(4) 0.7518(2) 0.1129(12) Uani 1 1 d D .
H7B H -0.073(8) 0.647(7) 0.709(3) 0.169 Uiso 1 1 d D U
H7C H 0.071(6) 0.599(7) 0.734(4) 0.169 Uiso 1 1 d D U
N1 N -0.0868(2) 0.74032(18) 0.29733(11) 0.0237(4) Uani 1 1 d . .
N2 N -0.1039(3) 0.7418(2) 0.20729(12) 0.0285(4) Uani 1 1 d . .
N3 N 0.0589(3) 0.7681(2) 0.17595(12) 0.0293(4) Uani 1 1 d . .
N4 N 0.1867(2) 0.78484(18) 0.24459(11) 0.0247(4) Uani 1 1 d . .
N5 N 0.3879(3) 0.09207(18) 0.86508(12) 0.0256(4) Uani 1 1 d . .
N6 N 0.6317(3) 0.34255(19) 0.90747(12) 0.0284(4) Uani 1 1 d . .
C1 C 0.2888(3) 0.5707(2) 0.58961(15) 0.0302(5) Uani 1 1 d . .
C2 C 0.2666(3) 0.6889(2) 0.54145(14) 0.0225(4) Uani 1 1 d . .
C3 C 0.1974(3) 0.6718(2) 0.45260(13) 0.0215(4) Uani 1 1 d . .
H3A H 0.1686 0.5865 0.4213 0.026 Uiso 1 1 calc R U
C4 C 0.1719(3) 0.7825(2) 0.41159(13) 0.0188(4) Uani 1 1 d . .
C5 C 0.2159(3) 0.9102(2) 0.45760(13) 0.0218(4) Uani 1 1 d . .
H5A H 0.1966 0.9836 0.4297 0.026 Uiso 1 1 calc R U
C6 C 0.2890(3) 0.9290(2) 0.54550(13) 0.0201(4) Uani 1 1 d . .
C7 C 0.3129(3) 0.8177(2) 0.58656(14) 0.0228(4) Uani 1 1 d . .
H7A H 0.3609 0.8294 0.6453 0.027 Uiso 1 1 calc R U
C8 C 0.3402(3) 1.0676(2) 0.59553(13) 0.0213(4) Uani 1 1 d . .
C9 C 0.0922(3) 0.76725(19) 0.31839(13) 0.0194(4) Uani 1 1 d . .
C10 C 0.7540(4) 0.4667(3) 0.92727(17) 0.0383(6) Uani 1 1 d . .
H10A H 0.8223 0.5131 0.8820 0.046 Uiso 1 1 calc R U
C11 C 0.7836(4) 0.5297(3) 1.01340(19) 0.0464(7) Uani 1 1 d . .
H11A H 0.8700 0.6168 1.0247 0.056 Uiso 1 1 calc R U
C12 C 0.6855(4) 0.4635(3) 1.08091(18) 0.0452(7) Uani 1 1 d . .
H12A H 0.7043 0.5052 1.1385 0.054 Uiso 1 1 calc R U
C13 C 0.5560(4) 0.3318(3) 1.06318(15) 0.0355(6) Uani 1 1 d . .
C14 C 0.4475(4) 0.2533(3) 1.12932(16) 0.0475(7) Uani 1 1 d . .
H14A H 0.4613 0.2902 1.1880 0.057 Uiso 1 1 calc R U
C15 C 0.3261(4) 0.1273(3) 1.10841(17) 0.0463(7) Uani 1 1 d . .
H15A H 0.2576 0.0783 1.1528 0.056 Uiso 1 1 calc R U
C16 C 0.1769(4) -0.0642(3) 0.99302(18) 0.0431(6) Uani 1 1 d . .
H16A H 0.1065 -0.1173 1.0353 0.052 Uiso 1 1 calc R U
C17 C 0.1608(4) -0.1132(3) 0.90633(18) 0.0434(6) Uani 1 1 d . .
H17A H 0.0789 -0.2001 0.8888 0.052 Uiso 1 1 calc R U
C18 C 0.2681(3) -0.0321(2) 0.84362(16) 0.0343(5) Uani 1 1 d . .
H18A H 0.2550 -0.0667 0.7844 0.041 Uiso 1 1 calc R U
C19 C 0.3007(4) 0.0673(3) 1.01830(16) 0.0350(5) Uani 1 1 d . .
C20 C 0.4037(3) 0.1417(2) 0.95176(14) 0.0263(5) Uani 1 1 d . .
C21 C 0.5345(3) 0.2760(2) 0.97429(14) 0.0270(5) 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
O5 Zn1 O1 122.57(7) . .
O5 Zn1 O4 108.06(7) . 1_545
O1 Zn1 O4 104.64(6) . 1_545
O5 Zn1 N1 106.83(7) . 2_566
O1 Zn1 N1 111.59(7) . 2_566
O4 Zn1 N1 100.98(7) 1_545 2_566
O5 Zn2 N4 106.27(7) . 2_666
O5 Zn2 N5 134.18(7) . .
N4 Zn2 N5 119.46(7) 2_666 .
O5 Zn2 O3 91.40(6) . 1_545
N4 Zn2 O3 96.41(7) 2_666 1_545
N5 Zn2 O3 86.49(7) . 1_545
O5 Zn2 N6 96.16(7) . .
N4 Zn2 N6 95.82(7) 2_666 .
N5 Zn2 N6 77.49(7) . .
O3 Zn2 N6 163.21(7) 1_545 .
C1 O1 Zn1 106.42(13) . .
C8 O3 Zn2 142.87(14) . 1_565
C8 O4 Zn1 117.04(13) . 1_565
Zn1 O5 Zn2 116.33(8) . .
Zn1 O5 H5 122(2) . .
Zn2 O5 H5 121(2) . .
H7B O7 H7C 109.5(18) . .
C9 N1 N2 106.48(17) . .
C9 N1 Zn1 131.79(14) . 2_566
N2 N1 Zn1 120.55(14) . 2_566
N3 N2 N1 108.74(17) . .
N2 N3 N4 109.09(17) . .
C9 N4 N3 105.93(17) . .
C9 N4 Zn2 130.59(14) . 2_666
N3 N4 Zn2 120.67(13) . 2_666
C18 N5 C20 117.82(19) . .
C18 N5 Zn2 126.81(15) . .
C20 N5 Zn2 115.35(14) . .
C10 N6 C21 118.0(2) . .
C10 N6 Zn2 129.44(16) . .
C21 N6 Zn2 112.53(14) . .
O2 C1 O1 121.9(2) . .
O2 C1 C2 119.4(2) . .
O1 C1 C2 118.61(19) . .
C7 C2 C3 119.42(19) . .
C7 C2 C1 119.16(18) . .
C3 C2 C1 121.41(19) . .
C4 C3 C2 119.62(18) . .
C4 C3 H3A 120.2 . .
C2 C3 H3A 120.2 . .
C3 C4 C5 120.56(18) . .
C3 C4 C9 121.25(18) . .
C5 C4 C9 118.17(18) . .
C4 C5 C6 120.21(18) . .
C4 C5 H5A 119.9 . .
C6 C5 H5A 119.9 . .
C7 C6 C5 119.05(18) . .
C7 C6 C8 120.28(18) . .
C5 C6 C8 120.67(18) . .
C6 C7 C2 121.13(19) . .
C6 C7 H7A 119.4 . .
C2 C7 H7A 119.4 . .
O3 C8 O4 125.30(19) . .
O3 C8 C6 117.50(18) . .
O4 C8 C6 117.19(18) . .
N1 C9 N4 109.77(18) . .
N1 C9 C4 123.74(18) . .
N4 C9 C4 126.41(19) . .
N6 C10 C11 122.5(2) . .
N6 C10 H10A 118.8 . .
C11 C10 H10A 118.8 . .
C12 C11 C10 119.8(2) . .
C12 C11 H11A 120.1 . .
C10 C11 H11A 120.1 . .
C11 C12 C13 119.7(2) . .
C11 C12 H12A 120.2 . .
C13 C12 H12A 120.2 . .
C12 C13 C21 116.8(2) . .
C12 C13 C14 124.0(2) . .
C21 C13 C14 119.2(2) . .
C15 C14 C13 121.3(2) . .
C15 C14 H14A 119.3 . .
C13 C14 H14A 119.3 . .
C14 C15 C19 120.8(2) . .
C14 C15 H15A 119.6 . .
C19 C15 H15A 119.6 . .
C17 C16 C19 119.5(2) . .
C17 C16 H16A 120.3 . .
C19 C16 H16A 120.3 . .
C16 C17 C18 119.5(2) . .
C16 C17 H17A 120.2 . .
C18 C17 H17A 120.2 . .
N5 C18 C17 122.8(2) . .
N5 C18 H18A 118.6 . .
C17 C18 H18A 118.6 . .
C20 C19 C16 117.5(2) . .
C20 C19 C15 119.3(2) . .
C16 C19 C15 123.1(2) . .
N5 C20 C19 122.9(2) . .
N5 C20 C21 117.31(19) . .
C19 C20 C21 119.8(2) . .
N6 C21 C13 123.3(2) . .
N6 C21 C20 117.25(19) . .
C13 C21 C20 119.5(2) . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Zn1 O5 1.9051(16) .
Zn1 O1 1.9734(14) .
Zn1 O4 1.9916(14) 1_545
Zn1 N1 2.0392(18) 2_566
Zn2 O5 1.9306(15) .
Zn2 N4 2.0474(18) 2_666
Zn2 N5 2.0941(18) .
Zn2 O3 2.1306(15) 1_545
Zn2 N6 2.1883(18) .
O1 C1 1.269(3) .
O2 C1 1.235(3) .
O3 C8 1.249(3) .
O3 Zn2 2.1306(15) 1_565
O4 C8 1.265(3) .
O4 Zn1 1.9916(14) 1_565
O5 H5 0.832(10) .
O7 H7B 0.849(10) .
O7 H7C 0.844(10) .
N1 C9 1.323(3) .
N1 N2 1.356(2) .
N1 Zn1 2.0392(18) 2_566
N2 N3 1.293(3) .
N3 N4 1.357(2) .
N4 C9 1.333(3) .
N4 Zn2 2.0474(18) 2_666
N5 C18 1.327(3) .
N5 C20 1.360(3) .
N6 C10 1.330(3) .
N6 C21 1.352(3) .
C1 C2 1.497(3) .
C2 C7 1.388(3) .
C2 C3 1.399(3) .
C3 C4 1.385(3) .
C3 H3A 0.9300 .
C4 C5 1.386(3) .
C4 C9 1.486(3) .
C5 C6 1.394(3) .
C5 H5A 0.9300 .
C6 C7 1.386(3) .
C6 C8 1.503(3) .
C7 H7A 0.9300 .
C10 C11 1.394(4) .
C10 H10A 0.9300 .
C11 C12 1.362(4) .
C11 H11A 0.9300 .
C12 C13 1.404(4) .
C12 H12A 0.9300 .
C13 C21 1.408(3) .
C13 C14 1.429(4) .
C14 C15 1.345(4) .
C14 H14A 0.9300 .
C15 C19 1.438(3) .
C15 H15A 0.9300 .
C16 C17 1.358(4) .
C16 C19 1.404(4) .
C16 H16A 0.9300 .
C17 C18 1.399(3) .
C17 H17A 0.9300 .
C18 H18A 0.9300 .
C19 C20 1.398(3) .
C20 C21 1.438(3) .
