Triazolyl Alkoxy Fischer Carbene Complexes in Conjugation with Ferrocene/Pyrene as Sensory Units: Multifunctional Chemosensors for Lead(II), Copper(II), and Zinc(II) Ions
Ponniah S, Joseph; Barik, Subrat Kumar; Thakur, Arunabha; Ganesamoorthi, R.; Ghosh, Sundargopal; Organometallics 33 (2014) 3096–; doi:10.1021/om5003396

data_4083591
_publ_section_title
;
 Triazolyl Alkoxy Fischer Carbene Complexes in Conjugation with
 Ferrocene/Pyrene as Sensory Units: Multifunctional Chemosensors for
 Lead(II), Copper(II), and Zinc(II) Ions
;
_journal_issue                   12
_journal_name_full               Organometallics
_journal_page_first              3096
_journal_paper_doi               10.1021/om5003396
_journal_volume                  33
_journal_year                    2014
_chemical_formula_sum            'C27 H21 Fe N3 O6 W'
_chemical_formula_weight         723.17
_chemical_name_systematic
; 
 ? 
;
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2ybc'
_symmetry_space_group_name_H-M   'P 1 21/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                 111.980(2)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   11.7886(5)
_cell_length_b                   21.5070(10)
_cell_length_c                   11.3200(5)
_cell_measurement_reflns_used    5709
_cell_measurement_temperature    298(2)
_cell_measurement_theta_max      20.1
_cell_measurement_theta_min      2.4
_cell_volume                     2661.4(2)
_computing_cell_refinement       'APEX2/SAINT (Bruker, 2004)'
_computing_data_collection       'APEX2 (Bruker, 2004)'
_computing_data_reduction        'SAINT/XPREP (Bruker, 2004)'
_computing_molecular_graphics
'ORTEP3 (Farrugia, 1997) and Mercury (Bruno et al., 2002)'
_computing_publication_material  'SHELXL-97 (Sheldrick, 2008)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 2008)'
_computing_structure_solution    'SIR92 (Altornare et al., 1993)'
_diffrn_ambient_temperature      298(2)
_diffrn_measured_fraction_theta_full 0.961
_diffrn_measured_fraction_theta_max 0.803
_diffrn_measurement_device_type  'Bruker axs kappa apex2 CCD Diffractometer'
_diffrn_measurement_method       '\w and \f 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  0.0281
_diffrn_reflns_av_sigmaI/netI    0.0334
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_k_max       30
_diffrn_reflns_limit_k_min       -28
_diffrn_reflns_limit_l_max       16
_diffrn_reflns_limit_l_min       -9
_diffrn_reflns_number            20634
_diffrn_reflns_theta_full        25.00
_diffrn_reflns_theta_max         31.26
_diffrn_reflns_theta_min         1.89
_diffrn_standards_decay_%        0
_exptl_absorpt_coefficient_mu    4.910
_exptl_absorpt_correction_T_max  0.673
_exptl_absorpt_correction_T_min  0.321
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'SADABS (Bruker, 1999)'
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.805
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             1408
_exptl_crystal_size_max          0.35
_exptl_crystal_size_mid          0.25
_exptl_crystal_size_min          0.10
_refine_diff_density_max         0.999
_refine_diff_density_min         -0.876
_refine_diff_density_rms         0.085
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.034
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     344
_refine_ls_number_reflns         6972
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.034
_refine_ls_R_factor_all          0.0434
_refine_ls_R_factor_gt           0.0280
_refine_ls_shift/su_max          0.004
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0193P)^2^+2.3655P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0562
_refine_ls_wR_factor_ref         0.0617
_reflns_number_gt                5544
_reflns_number_total             6972
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            om5003396_si_002.cif
_cod_data_source_block           shelxl
_cod_depositor_comments          'Adding full bibliography for 4083591.cif.'
_cod_original_sg_symbol_H-M      P21/c
_cod_database_code               4083591