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_4349491
_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         'C46 H36 Hg2 N12 O12, 4(C2 H3 N), (H2 O)'
_chemical_formula_sum            'C54 H50 Hg2 N16 O13'
_chemical_formula_weight         1532.28
_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                95.350(18)
_cell_angle_beta                 104.121(16)
_cell_angle_gamma                102.151(18)
_cell_formula_units_Z            1
_cell_length_a                   9.316(3)
_cell_length_b                   12.398(4)
_cell_length_c                   13.684(4)
_cell_measurement_reflns_used    8776
_cell_measurement_temperature    273(2)
_cell_measurement_theta_max      24.11
_cell_measurement_theta_min      2.53
_cell_volume                     1480.9(8)
_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-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      273(2)
_diffrn_measured_fraction_theta_full 0.983
_diffrn_measured_fraction_theta_max 0.983
_diffrn_measurement_device_type  'Bruker ApexII'
_diffrn_measurement_method       'phi and omega 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  0.1278
_diffrn_reflns_av_sigmaI/netI    0.0781
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_l_max       17
_diffrn_reflns_limit_l_min       -17
_diffrn_reflns_number            56705
_diffrn_reflns_theta_full        27.70
_diffrn_reflns_theta_max         27.70
_diffrn_reflns_theta_min         2.12
_exptl_absorpt_coefficient_mu    5.253
_exptl_absorpt_correction_T_max  0.4197
_exptl_absorpt_correction_T_min  0.2278
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'SADABS, (Sheldrick 2008)'
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.718
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             750
_exptl_crystal_size_max          0.40
_exptl_crystal_size_mid          0.20
_exptl_crystal_size_min          0.20
_refine_diff_density_max         1.010
_refine_diff_density_min         -1.232
_refine_diff_density_rms         0.219
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.113
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     385
_refine_ls_number_reflns         6816
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.113
_refine_ls_R_factor_all          0.0781
_refine_ls_R_factor_gt           0.0446
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0578P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1006
_refine_ls_wR_factor_ref         0.1164
_reflns_number_gt                5032
_reflns_number_total             6816
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            c6qi00160b2.cif
_cod_data_source_block           2
_cod_database_code               4349491