An Efficient Ferrocene Derivative as a Chromogenic, Optical, and Electrochemical Receptor for Selective Recognition of Mercury(II) in an Aqueous Environment
Thakur, Arunabha; Ghosh, Sundargopal; Organometallics 31 (2012) 819–; doi:10.1021/om201073g

data_4068072
_publ_section_title
;
 An Efficient Ferrocene Derivative as a Chromogenic, Optical, and
 Electrochemical Receptor for Selective Recognition of Mercury(II) in an
 Aqueous Environment
;
_journal_issue                   3
_journal_name_full               Organometallics
_journal_page_first              819
_journal_paper_doi               10.1021/om201073g
_journal_volume                  31
_journal_year                    2012
_chemical_formula_sum            'C23 H23 Fe N3 O3'
_chemical_formula_weight         445.29
_chemical_name_systematic
; 
 ? 
;
_space_group_IT_number           15
_symmetry_cell_setting           monoclinic
_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                 125.257(3)
_cell_angle_gamma                90.00
_cell_formula_units_Z            16
_cell_length_a                   49.128(3)
_cell_length_b                   5.7090(3)
_cell_length_c                   36.0273(17)
_cell_measurement_temperature    298(2)
_cell_volume                     8251.2(8)
_computing_cell_refinement       'Bruker Apex II'
_computing_data_collection       'Bruker Apex II'
_computing_data_reduction        SAINT
_computing_molecular_graphics    'Mercury 2.4'
_computing_publication_material  Shelxl-97
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      293(2)
_diffrn_detector_area_resol_mean 3
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measurement_device_type  'Bruker Apex II'
_diffrn_measurement_method       'Omega scan'
_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  0.0476
_diffrn_reflns_av_sigmaI/netI    0.0738
_diffrn_reflns_limit_h_max       58
_diffrn_reflns_limit_h_min       -49
_diffrn_reflns_limit_k_max       5
_diffrn_reflns_limit_k_min       -6
_diffrn_reflns_limit_l_max       38
_diffrn_reflns_limit_l_min       -42
_diffrn_reflns_number            29688
_diffrn_reflns_theta_full        25.00
_diffrn_reflns_theta_max         25.00
_diffrn_reflns_theta_min         3.41
_exptl_absorpt_coefficient_mu    0.761
_exptl_absorpt_correction_T_max  0.9629
_exptl_absorpt_correction_T_min  0.8151
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   sadabs
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.434
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       plate
_exptl_crystal_F_000             3712
_exptl_crystal_size_max          0.28
_exptl_crystal_size_mid          0.19
_exptl_crystal_size_min          0.05
_refine_diff_density_max         0.461
_refine_diff_density_min         -0.264
_refine_diff_density_rms         0.042
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.954
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     725
_refine_ls_number_reflns         7263
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      0.954
_refine_ls_R_factor_all          0.0705
_refine_ls_R_factor_gt           0.0355
_refine_ls_shift/su_max          0.063
_refine_ls_shift/su_mean         0.003
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0125P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0474
_refine_ls_wR_factor_ref         0.0496
_reflns_number_gt                4365
_reflns_number_total             7263
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            om201073g_si_002.cif
_cod_data_source_block           iitm091
_cod_original_sg_symbol_H-M      C2/c
_cod_database_code               4068072