Two donor-acceptor (D-A) type Zn(II) complexes as fluorescent probes for highly selective detection of iodide
Su, Hao; Hao, Liang; Hussain, Wajid; Li, Zhongkui; Li, Hui; CrystEngComm  (2020) –; doi:10.1039/C9CE01953G

data_7239905
_publ_section_title
;
 Two donor-acceptor (D-A) type Zn(II) complexes as fluorescent probes for
 highly selective detection of iodide
;
_journal_name_full               CrystEngComm
_journal_paper_doi               10.1039/C9CE01953G
_journal_year                    2020
_chemical_formula_sum            'C22 H13 Cl N4 O3 Zn'
_chemical_formula_weight         482.18
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_Hall           '-P 2yn'
_space_group_name_H-M_alt        'P 1 21/n 1'
_atom_sites_solution_hydrogens   mixed
_audit_creation_method           SHELXL-2018/3
_audit_update_record
;
2020-02-02 deposited with the CCDC.	2020-02-06 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 100.317(4)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   6.0468(7)
_cell_length_b                   31.046(3)
_cell_length_c                   10.7876(12)
_cell_measurement_reflns_used    4158
_cell_measurement_temperature    296(2)
_cell_measurement_theta_max      25.481
_cell_measurement_theta_min      1.953
_cell_volume                     1992.4(4)
_computing_cell_refinement       'Bruker SAINT'
_computing_data_collection       'Bruker APEX2'
_computing_data_reduction        'Bruker SAINT'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_computing_structure_refinement  'SHELXL-2018/3 (Sheldrick, 2018)'
_computing_structure_solution    'SHELXT 2014/5 (Sheldrick, 2014)'
_diffrn_ambient_temperature      296(2)
_diffrn_measured_fraction_theta_full 0.990
_diffrn_measured_fraction_theta_max 0.990
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       '\f and \w scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.1018
_diffrn_reflns_av_unetI/netI     0.0838
_diffrn_reflns_Laue_measured_fraction_full 0.990
_diffrn_reflns_Laue_measured_fraction_max 0.990
_diffrn_reflns_limit_h_max       7
_diffrn_reflns_limit_h_min       -7
_diffrn_reflns_limit_k_max       36
_diffrn_reflns_limit_k_min       -36
_diffrn_reflns_limit_l_max       12
_diffrn_reflns_limit_l_min       -12
_diffrn_reflns_number            18611
_diffrn_reflns_point_group_measured_fraction_full 0.990
_diffrn_reflns_point_group_measured_fraction_max 0.990
_diffrn_reflns_theta_full        24.888
_diffrn_reflns_theta_max         24.888
_diffrn_reflns_theta_min         2.028
_diffrn_source                   'fine-focus sealed tube'
_exptl_absorpt_coefficient_mu    1.400
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            brown
_exptl_crystal_density_diffrn    1.607
_exptl_crystal_description       rodlike
_exptl_crystal_F_000             976
_exptl_crystal_size_max          0.320
_exptl_crystal_size_mid          0.260
_exptl_crystal_size_min          0.240
_refine_diff_density_max         0.334
_refine_diff_density_min         -0.375
_refine_diff_density_rms         0.076
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.029
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     281
_refine_ls_number_reflns         3430
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.029
_refine_ls_R_factor_all          0.1096
_refine_ls_R_factor_gt           0.0544
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0459P)^2^+1.3816P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1026
_refine_ls_wR_factor_ref         0.1217
_reflns_Friedel_coverage         0.000
_reflns_number_gt                2127
_reflns_number_total             3430
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            c9ce01953g2.cif
_cod_data_source_block           ZnL5c-o
_cod_original_sg_symbol_H-M      'P 21/n'
_cod_database_code               7239905
_shelx_shelxl_version_number     2018/3
_shelx_estimated_absorpt_t_min   0.663
_shelx_estimated_absorpt_t_max   0.730
_shelx_res_checksum              8862