#------------------------------------------------------------------------------
#$Date: 2021-11-13 01:54:17 +0200 (Sat, 13 Nov 2021) $
#$Revision: 270627 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/70/88/7708809.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_7708809
loop_
_publ_author_name
'Sun, Hanxu'
'Zhou, Jie'
'Zhang, Zhen'
'He, Mei'
'He, Liancheng'
'Du, Lin'
'Xie, Mingjin'
'Zhao, Qi-Hua'
_publ_section_title
;
 Anion-controlled Zn(II) Coordination Polymers with
 1-(tetrazo-5-yl)-3-(triazo-1-yl) benzene as an Assembling Ligand:
 Synthesis, Characterization, and Efficient Detection of Tryptophan in
 Water
;
_journal_name_full               'Dalton Transactions'
_journal_paper_doi               10.1039/D1DT03045K
_journal_year                    2021
_chemical_formula_sum            'C9 H6.5 N7.5 O2 Zn'
_chemical_formula_weight         317.09
_space_group_crystal_system      monoclinic
_space_group_IT_number           15
_space_group_name_Hall           '-C 2yc'
_space_group_name_H-M_alt        'C 1 2/c 1'
_atom_sites_solution_hydrogens   mixed
_audit_creation_method           SHELXL-2014
_audit_update_record
;
2020-12-24 deposited with the CCDC.	2021-11-12 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 107.7590(10)
_cell_angle_gamma                90
_cell_formula_units_Z            8
_cell_length_a                   15.4732(4)
_cell_length_b                   7.4234(2)
_cell_length_c                   19.6348(5)
_cell_measurement_reflns_used    5709
_cell_measurement_temperature    170(2)
_cell_measurement_theta_max      26.3924
_cell_measurement_theta_min      3.0727
_cell_volume                     2147.86(10)
_computing_cell_refinement       'Bruker SMART'
_computing_data_collection       'Bruker SMART'
_computing_data_reduction        'Bruker SAINT'
_computing_molecular_graphics    'SHELXL-2014 (Sheldrick, 2014)'
_computing_publication_material  'SHELXL-2014 (Sheldrick, 2014)'
_computing_structure_refinement  'SHELXL-2014 (Sheldrick, 2014)'
_computing_structure_solution    'SHELXL-2014 (Sheldrick, 2014)'
_diffrn_ambient_temperature      170(2)
_diffrn_measured_fraction_theta_full 0.978
_diffrn_measured_fraction_theta_max 0.991
_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  0.0309
_diffrn_reflns_av_unetI/netI     0.0231
_diffrn_reflns_Laue_measured_fraction_full 0.978
_diffrn_reflns_Laue_measured_fraction_max 0.991
_diffrn_reflns_limit_h_max       18
_diffrn_reflns_limit_h_min       -16
_diffrn_reflns_limit_k_max       8
_diffrn_reflns_limit_k_min       -8
_diffrn_reflns_limit_l_max       22
_diffrn_reflns_limit_l_min       -23
_diffrn_reflns_number            10225
_diffrn_reflns_point_group_measured_fraction_full 0.978
_diffrn_reflns_point_group_measured_fraction_max 0.991
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         25.140
_diffrn_reflns_theta_min         2.765
_diffrn_source                   'sealed tube'
_exptl_absorpt_coefficient_mu    2.302
_exptl_absorpt_correction_T_max  0.656
_exptl_absorpt_correction_T_min  0.608
_exptl_absorpt_correction_type   multi-scan
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.961
_exptl_crystal_description       block
_exptl_crystal_F_000             1272
_exptl_crystal_size_max          0.240
_exptl_crystal_size_mid          0.220
_exptl_crystal_size_min          0.200
_refine_diff_density_max         0.269
_refine_diff_density_min         -0.298
_refine_diff_density_rms         0.051
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.074
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     180
_refine_ls_number_reflns         1909
_refine_ls_number_restraints     1
_refine_ls_restrained_S_all      1.075
_refine_ls_R_factor_all          0.0280
_refine_ls_R_factor_gt           0.0232
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[σ²(Fo²)+(0.0249P)²+2.3363P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0536
_refine_ls_wR_factor_ref         0.0564
_reflns_Friedel_coverage         0.000
_reflns_number_gt                1720
_reflns_number_total             1909
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            d1dt03045k2.cif
_cod_data_source_block           1_CCDC1
_cod_original_sg_symbol_H-M      'C 2/c'
_cod_original_formula_sum        'C9 H6.50 N7.50 O2 Zn'
_cod_database_code               7708809
_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   0.608
_shelx_estimated_absorpt_t_max   0.656
_shelxl_version_number           2014-3
loop_
_space_group_symop_operation_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_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
N1 N 0.48532(12) 0.7225(2) 0.39291(10) 0.0261(4) Uani 1 1 d . . . . .
N2 N 0.53074(15) 0.7532(3) 0.51171(11) 0.0450(6) Uani 1 1 d . . . . .
N3 N 0.59065(11) 0.6499(2) 0.49040(9) 0.0244(4) Uani 1 1 d . . . . .
N4 N 0.68600(11) 0.4111(2) 0.76134(9) 0.0227(4) Uani 1 1 d . . . . .
N5 N 0.71245(11) 0.4372(2) 0.83257(9) 0.0262(4) Uani 1 1 d . . . . .
N6 N 0.79070(11) 0.5194(2) 0.85162(9) 0.0268(4) Uani 1 1 d . . . . .
N7 N 0.81723(11) 0.5486(2) 0.79308(9) 0.0236(4) Uani 1 1 d . . . . .
N8 N 0.5000 0.6290(3) 0.7500 0.0270(6) Uani 1 2 d S T P . .
O1 O 0.5000 0.4588(3) 0.7500 0.0290(5) Uani 1 2 d S T P . .
O2 O 0.52139(12) 0.7107(2) 0.70298(11) 0.0457(5) Uani 1 1 d . . . . .
O3 O 0.5000 0.1162(3) 0.7500 0.0229(4) Uani 1 2 d DS T P . .
Zn1 Zn 0.58363(2) 0.23823(3) 0.71161(2) 0.02176(10) Uani 1 1 d . . . . .
C1 C 0.46927(17) 0.7941(4) 0.45120(13) 0.0398(6) Uani 1 1 d . . . . .
H1 H 0.4191 0.8659 0.4486 0.048 Uiso 1 1 calc R U . . .
C2 C 0.56226(14) 0.6334(3) 0.41975(11) 0.0289(5) Uani 1 1 d . . . . .
H2A H 0.5921 0.5687 0.3931 0.035 Uiso 1 1 calc R U . . .
C3 C 0.66927(13) 0.5744(3) 0.54139(11) 0.0236(5) Uani 1 1 d . . . . .
C4 C 0.67181(13) 0.5654(3) 0.61226(11) 0.0232(5) Uani 1 1 d . . . . .
H4 H 0.6236 0.6087 0.6265 0.028 Uiso 1 1 calc R U . . .
C5 C 0.74767(13) 0.4905(3) 0.66200(11) 0.0220(4) Uani 1 1 d . . . . .
C6 C 0.81914(14) 0.4252(3) 0.63984(11) 0.0257(5) Uani 1 1 d . . . . .
H6 H 0.8695 0.3739 0.6729 0.031 Uiso 1 1 calc R U . . .
C7 C 0.81526(14) 0.4366(3) 0.56884(12) 0.0307(5) Uani 1 1 d . . . . .
H7 H 0.8632 0.3933 0.5543 0.037 Uiso 1 1 calc R U . . .
C8 C 0.74051(14) 0.5120(3) 0.51904(12) 0.0283(5) Uani 1 1 d . . . . .
H8 H 0.7382 0.5205 0.4713 0.034 Uiso 1 1 calc R U . . .
C9 C 0.75119(12) 0.4814(3) 0.73747(11) 0.0209(4) Uani 1 1 d . . . . .
H3 H 0.5000 0.007(2) 0.7500 0.030(9) Uiso 1 2 d DS . P . .
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
_geom_angle_publ_flag
C2 N1 C1 103.57(19) . . ?
C2 N1 Zn1 127.44(15) . 5_666 ?
C1 N1 Zn1 128.71(15) . 5_666 ?
C1 N2 N3 103.02(19) . . ?
C2 N3 N2 109.48(17) . . ?
C2 N3 C3 129.35(18) . . ?
N2 N3 C3 121.16(17) . . ?
C9 N4 N5 106.51(16) . . ?
C9 N4 Zn1 129.38(14) . . ?
N5 N4 Zn1 122.23(13) . . ?
N6 N5 N4 109.08(16) . . ?
N5 N6 N7 109.10(16) . . ?
C9 N7 N6 106.21(16) . . ?
C9 N7 Zn1 126.62(14) . 4_656 ?
N6 N7 Zn1 123.99(13) . 4_656 ?
O2 N8 O2 121.0(3) 2_656 . ?
O2 N8 O1 119.51(13) 2_656 . ?
O2 N8 O1 119.51(13) . . ?
N8 O1 Zn1 134.19(3) . 2_656 ?
N8 O1 Zn1 134.19(3) . . ?
Zn1 O1 Zn1 91.63(7) 2_656 . ?
Zn1 O3 Zn1 123.46(10) . 2_656 ?
Zn1 O3 H3 118.27(5) . . ?
Zn1 O3 H3 118.27(5) 2_656 . ?
O3 Zn1 N1 104.89(5) . 5_666 ?
O3 Zn1 N4 128.97(5) . . ?
N1 Zn1 N4 119.11(7) 5_666 . ?
O3 Zn1 N7 106.87(7) . 4_646 ?
N1 Zn1 N7 102.58(7) 5_666 4_646 ?
N4 Zn1 N7 88.39(7) . 4_646 ?
O3 Zn1 O1 72.46(6) . . ?
N1 Zn1 O1 93.05(5) 5_666 . ?
N4 Zn1 O1 80.29(5) . . ?
N7 Zn1 O1 163.83(5) 4_646 . ?
N2 C1 N1 114.0(2) . . ?
N2 C1 H1 123.0 . . ?
N1 C1 H1 123.0 . . ?
N1 C2 N3 109.95(19) . . ?
N1 C2 H2A 125.0 . . ?
N3 C2 H2A 125.0 . . ?
C4 C3 C8 121.47(19) . . ?
C4 C3 N3 118.67(18) . . ?
C8 C3 N3 119.85(18) . . ?
C3 C4 C5 118.96(19) . . ?
C3 C4 H4 120.5 . . ?
C5 C4 H4 120.5 . . ?
C6 C5 C4 119.95(19) . . ?
C6 C5 C9 120.72(18) . . ?
C4 C5 C9 119.32(18) . . ?
C7 C6 C5 120.0(2) . . ?
C7 C6 H6 120.0 . . ?
C5 C6 H6 120.0 . . ?
C6 C7 C8 120.5(2) . . ?
C6 C7 H7 119.7 . . ?
C8 C7 H7 119.7 . . ?
C7 C8 C3 119.1(2) . . ?
C7 C8 H8 120.5 . . ?
C3 C8 H8 120.5 . . ?
N4 C9 N7 109.10(18) . . ?
N4 C9 C5 124.77(17) . . ?
N7 C9 C5 126.06(18) . . ?
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
N1 C2 1.323(3) . ?
N1 C1 1.352(3) . ?
N1 Zn1 2.0246(18) 5_666 ?
N2 C1 1.311(3) . ?
N2 N3 1.364(3) . ?
N3 C2 1.327(3) . ?
N3 C3 1.433(3) . ?
N4 C9 1.341(2) . ?
N4 N5 1.346(2) . ?
N4 Zn1 2.0409(16) . ?
N5 N6 1.305(2) . ?
N6 N7 1.351(2) . ?
N7 C9 1.343(2) . ?
N7 Zn1 2.1048(17) 4_656 ?
N8 O2 1.231(2) 2_656 ?
N8 O2 1.231(2) . ?
N8 O1 1.263(3) . ?
O1 Zn1 2.3493(13) 2_656 ?
O1 Zn1 2.3493(13) . ?
O3 Zn1 1.9127(9) . ?
O3 Zn1 1.9127(9) 2_656 ?
O3 H3 0.808(18) . ?
Zn1 N1 2.0246(18) 5_666 ?
Zn1 N7 2.1048(17) 4_646 ?
C1 H1 0.9300 . ?
C2 H2A 0.9300 . ?
C3 C4 1.382(3) . ?
C3 C8 1.385(3) . ?
C4 C5 1.393(3) . ?
C4 H4 0.9300 . ?
C5 C6 1.393(3) . ?
C5 C9 1.468(3) . ?
C6 C7 1.380(3) . ?
C6 H6 0.9300 . ?
C7 C8 1.384(3) . ?
C7 H7 0.9300 . ?
C8 H8 0.9300 . ?
