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
Sun, Hanxu; Zhou, Jie; Zhang, Zhen; He, Mei; He, Liancheng; Du, Lin; Xie, Mingjin; Zhao, Qi-Hua; Dalton Transactions  (2021) –; doi:10.1039/D1DT03045K

data_7708808
_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 Cl N7 Zn'
_chemical_formula_weight         313.03
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_Hall           '-P 2ybc'
_space_group_name_H-M_alt        'P 1 21/c 1'
_atom_sites_solution_hydrogens   geom
_audit_creation_method           SHELXL-2014
_audit_update_record
;
2020-12-19 deposited with the CCDC.	2021-11-12 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 104.921(2)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   9.6998(4)
_cell_length_b                   7.6212(4)
_cell_length_c                   15.3208(6)
_cell_measurement_reflns_used    3494
_cell_measurement_temperature    149(2)
_cell_measurement_theta_max      26.3107
_cell_measurement_theta_min      3.0062
_cell_volume                     1094.39(9)
_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      149(2)
_diffrn_measured_fraction_theta_full 0.986
_diffrn_measured_fraction_theta_max 0.997
_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  0.0415
_diffrn_reflns_av_unetI/netI     0.0379
_diffrn_reflns_Laue_measured_fraction_full 0.986
_diffrn_reflns_Laue_measured_fraction_max 0.997
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_k_max       9
_diffrn_reflns_limit_k_min       -9
_diffrn_reflns_limit_l_max       14
_diffrn_reflns_limit_l_min       -18
_diffrn_reflns_number            7421
_diffrn_reflns_point_group_measured_fraction_full 0.986
_diffrn_reflns_point_group_measured_fraction_max 0.997
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         25.137
_diffrn_reflns_theta_min         2.173
_diffrn_source                   'fine-focus sealed tube'
_exptl_absorpt_coefficient_mu    2.479
_exptl_absorpt_correction_T_max  0.640
_exptl_absorpt_correction_T_min  0.585
_exptl_absorpt_correction_type   multi-scan
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.900
_exptl_crystal_description       block
_exptl_crystal_F_000             624
_exptl_crystal_size_max          0.220
_exptl_crystal_size_mid          0.200
_exptl_crystal_size_min          0.180
_refine_diff_density_max         0.353
_refine_diff_density_min         -0.328
_refine_diff_density_rms         0.079
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.036
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     163
_refine_ls_number_reflns         1949
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.036
_refine_ls_R_factor_all          0.0408
_refine_ls_R_factor_gt           0.0283
_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/[\s^2^(Fo^2^)+(0.0156P)^2^+1.4627P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0556
_refine_ls_wR_factor_ref         0.0613
_reflns_Friedel_coverage         0.000
_reflns_number_gt                1636
_reflns_number_total             1949
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            d1dt03045k2.cif
_cod_data_source_block           1
_cod_original_sg_symbol_H-M      'P 21/c'
_cod_database_code               7708808
_shelx_estimated_absorpt_t_min   0.612
_shelx_estimated_absorpt_t_max   0.664
_shelxl_version_number           2014-3
_shelx_res_checksum              9053
_shelx_hkl_checksum              56236