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_4327794
_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            'C34 H32 Fe2 N4'
_chemical_formula_weight         608.34
_space_group_IT_number           15
_symmetry_cell_setting           monoclinic
_symmetry_Int_Tables_number      15
_symmetry_space_group_name_Hall  '-C 2yc'
_symmetry_space_group_name_H-M   'C 1 2/c 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                 101.138(9)
_cell_angle_gamma                90.00
_cell_formula_units_Z            8
_cell_length_a                   20.310(7)
_cell_length_b                   9.335(3)
_cell_length_c                   28.613(8)
_cell_measurement_temperature    293(2)
_cell_volume                     5323(3)
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full 0.978
_diffrn_measured_fraction_theta_max 0.978
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0772
_diffrn_reflns_av_sigmaI/netI    0.0867
_diffrn_reflns_limit_h_max       22
_diffrn_reflns_limit_h_min       -26
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_k_min       -11
_diffrn_reflns_limit_l_max       38
_diffrn_reflns_limit_l_min       -19
_diffrn_reflns_number            16985
_diffrn_reflns_theta_full        28.45
_diffrn_reflns_theta_max         28.45
_diffrn_reflns_theta_min         2.04
_diffrn_source                   'fine-focus sealed tube'
_exptl_absorpt_coefficient_mu    1.120
_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    1.518
_exptl_crystal_description       block
_exptl_crystal_F_000             2090
_exptl_crystal_size_max          0.26
_exptl_crystal_size_mid          0.24
_exptl_crystal_size_min          0.22
_refine_diff_density_max         1.434
_refine_diff_density_min         -1.142
_refine_diff_density_rms         0.227
_refine_ls_extinction_coef       0.0011(2)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc^2^\l^3^/sin(2\q)]^-1/4^
_refine_ls_extinction_method     SHELXL
_refine_ls_goodness_of_fit_ref   1.298
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     386
_refine_ls_number_reflns         6568
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.298
_refine_ls_R_factor_all          0.1033
_refine_ls_R_factor_gt           0.0691
_refine_ls_shift/su_max          0.090
_refine_ls_shift/su_mean         0.026
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0994P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1661
_refine_ls_wR_factor_ref         0.2262
_reflns_number_gt                4701
_reflns_number_total             6568
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ic201663m_si_002_1.cif
_cod_data_source_block           1
_cod_original_sg_symbol_H-M      'C 2/c'
_cod_database_code               4327794