Synthesis and Characterization of Electroactive Ferrocene Derivatives: Ferrocenylimidazoquinazoline as a Multichannel Chemosensor Selectively for Hg2+ and Pb2+ Ions in an Aqueous Environment
Rampal Pandey; Rakesh Kumar Gupta; Mohammad Shahid; Biswajit Maiti; Arvind Misra; Daya Shankar Pandey; Inorganic Chemistry 51 (2012) 298–311; doi:10.1021/ic201663m

data_4327796
_publ_section_title
;
 Synthesis and Characterization of Electroactive Ferrocene Derivatives:
 Ferrocenylimidazoquinazoline as a Multichannel Chemosensor Selectively
 for Hg2+ and Pb2+ Ions in an Aqueous Environment
;
_journal_name_full               'Inorganic Chemistry'
_journal_page_first              298
_journal_page_last               311
_journal_paper_doi               10.1021/ic201663m
_journal_volume                  51
_journal_year                    2012
_chemical_formula_sum            'C24 H19 Fe N3'
_chemical_formula_weight         405.27
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_Int_Tables_number      14
_symmetry_space_group_name_Hall  '-P 2yn'
_symmetry_space_group_name_H-M   'P 1 21/n 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                90.00
_cell_angle_beta                 104.349(3)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   11.481(2)
_cell_length_b                   13.352(2)
_cell_length_c                   12.126(2)
_cell_measurement_temperature    293(2)
_cell_volume                     1800.9(5)
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full 0.997
_diffrn_measured_fraction_theta_max 0.977
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0385
_diffrn_reflns_av_sigmaI/netI    0.0338
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_k_min       -17
_diffrn_reflns_limit_l_max       16
_diffrn_reflns_limit_l_min       -16
_diffrn_reflns_number            20543
_diffrn_reflns_theta_full        25.00
_diffrn_reflns_theta_max         28.26
_diffrn_reflns_theta_min         2.31
_diffrn_source                   'fine-focus sealed tube'
_exptl_absorpt_coefficient_mu    0.852
_exptl_absorpt_correction_T_max  25
_exptl_absorpt_correction_T_min  25
_exptl_absorpt_correction_type   multi-scan
_exptl_crystal_colour            Red
_exptl_crystal_density_diffrn    1.491
_exptl_crystal_description       Block
_exptl_crystal_F_000             836
_exptl_crystal_size_max          0.30
_exptl_crystal_size_mid          0.28
_exptl_crystal_size_min          0.26
_refine_diff_density_max         0.932
_refine_diff_density_min         -0.585
_refine_diff_density_rms         0.105
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.344
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     257
_refine_ls_number_reflns         4354
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.344
_refine_ls_R_factor_all          0.0856
_refine_ls_R_factor_gt           0.0803
_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^)+(0.0724P)^2^+3.7264P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2130
_refine_ls_wR_factor_ref         0.2160
_reflns_number_gt                4147
_reflns_number_total             4354
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ic201663m_si_002_3.cif
_cod_data_source_block           4
_cod_original_cell_volume        1801.0(5)
_cod_original_sg_symbol_H-M      'P 21/n'
_cod_database_code               4327796