Highly selective detection of Hg2+ and MeHgI by di-pyridin-2-yl-[4-(2-pyridin-4-yl-vinyl)-phenyl]-amine and its zinc coordination polymer
Chen, Min-Min; Chen, Liang; Li, Hong-Xi; Brammer, Lee; Lang, Jian-Ping; Inorganic Chemistry Frontiers 3 (2016) 1297–; doi:10.1039/C6QI00160B

data_4349492
_publ_section_title
;
 Highly selective detection of Hg2+ and MeHgI by
 di-pyridin-2-yl-[4-(2-pyridin-4-yl-vinyl)-phenyl]-amine and its zinc
 coordination polymer
;
_journal_issue                   10
_journal_name_full               'Inorganic Chemistry Frontiers'
_journal_page_first              1297
_journal_paper_doi               10.1039/C6QI00160B
_journal_volume                  3
_journal_year                    2016
_chemical_formula_moiety         'C35 H24 N4 O4 Zn'
_chemical_formula_sum            'C35 H24 N4 O4 Zn'
_chemical_formula_weight         629.97
_space_group_IT_number           2
_space_group_name_Hall           '-P 1'
_space_group_name_H-M_alt        'P -1'
_symmetry_cell_setting           triclinic
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_audit_update_record
;
2016-05-13 deposited with the CCDC.
2016-08-26 downloaded from the CCDC.
;
_cell_angle_alpha                97.447(4)
_cell_angle_beta                 97.813(4)
_cell_angle_gamma                106.968(4)
_cell_formula_units_Z            2
_cell_length_a                   10.3894(5)
_cell_length_b                   10.7374(5)
_cell_length_c                   15.0526(8)
_cell_measurement_reflns_used    2796
_cell_measurement_temperature    223(2)
_cell_measurement_theta_max      23.4270
_cell_measurement_theta_min      3.1260
_cell_volume                     1565.59(14)
_computing_cell_refinement
;
CrysAlisPro, Agilent Technologies,
Version 1.171.36.32 (release 02-08-2013 CrysAlis171 .NET)
(compiled Aug  2 2013,16:46:58)
;
_computing_data_collection
;
CrysAlisPro, Agilent Technologies,
Version 1.171.36.32 (release 02-08-2013 CrysAlis171 .NET)
(compiled Aug  2 2013,16:46:58)
;
_computing_data_reduction
;
CrysAlisPro, Agilent Technologies,
Version 1.171.36.32 (release 02-08-2013 CrysAlis171 .NET)
(compiled Aug  2 2013,16:46:58)
;
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      223(2)
_diffrn_detector_area_resol_mean 10.4471
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measurement_device_type  'Xcalibur, Atlas, Gemini'
_diffrn_measurement_method       '\w scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0402
_diffrn_reflns_av_sigmaI/netI    0.0666
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_l_max       18
_diffrn_reflns_limit_l_min       -18
_diffrn_reflns_number            13250
_diffrn_reflns_theta_full        26.37
_diffrn_reflns_theta_max         26.37
_diffrn_reflns_theta_min         3.15
_exptl_absorpt_coefficient_mu    0.829
_exptl_absorpt_correction_T_max  0.7911
_exptl_absorpt_correction_T_min  0.7351
_exptl_absorpt_process_details
;
CrysAlisPro, Agilent Technologies,
Version 1.171.36.32 (release 02-08-2013 CrysAlis171 .NET)
(compiled Aug  2 2013,16:46:58)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.336
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             648
_exptl_crystal_size_max          0.40
_exptl_crystal_size_mid          0.40
_exptl_crystal_size_min          0.30
_refine_diff_density_max         1.176
_refine_diff_density_min         -0.410
_refine_diff_density_rms         0.093
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.050
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     562
_refine_ls_number_reflns         6397
_refine_ls_number_restraints     2
_refine_ls_restrained_S_all      1.050
_refine_ls_R_factor_all          0.0968
_refine_ls_R_factor_gt           0.0694
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.1278P)^2^+0.7092P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1939
_refine_ls_wR_factor_ref         0.2172
_reflns_number_gt                4627
_reflns_number_total             6397
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            c6qi00160b2.cif
_cod_data_source_block           1
_cod_original_cell_volume        1565.59(13)
_cod_database_code               4349492