Heteroleptic Dipyrrinato Complexes Containing 5-Ferrocenyldipyrromethene and Dithiocarbamates as Coligands: Selective Chromogenic and Redox Probes
Rakesh Kumar Gupta; Rampal Pandey; Roopshikha Singh; Nitin Srivastava; Biswajit Maiti; Satyen Saha; Peizhou Li; Qiang Xu; Daya Shankar Pandey; Inorganic Chemistry 51 (2012) 8916–8930; doi:10.1021/ic300900m

data_4330045
_publ_section_title
;
 Heteroleptic Dipyrrinato Complexes Containing 5-Ferrocenyldipyrromethene
 and Dithiocarbamates as Coligands: Selective Chromogenic and Redox Probes
;
_journal_name_full               'Inorganic Chemistry'
_journal_page_first              8916
_journal_page_last               8930
_journal_paper_doi               10.1021/ic300900m
_journal_volume                  51
_journal_year                    2012
_chemical_formula_moiety         'C24 H25 Fe N3 Ni S2'
_chemical_formula_sum            'C24 H25 Fe N3 Ni S2'
_chemical_formula_weight         534.15
_space_group_IT_number           61
_symmetry_cell_setting           orthorhombic
_symmetry_Int_Tables_number      61
_symmetry_space_group_name_Hall  '-P 2ac 2ab'
_symmetry_space_group_name_H-M   'P b c a'
_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                 90.00
_cell_angle_gamma                90.00
_cell_formula_units_Z            8
_cell_length_a                   14.722(3)
_cell_length_b                   13.733(3)
_cell_length_c                   25.207(5)
_cell_measurement_reflns_used    4488
_cell_measurement_temperature    153(2)
_cell_measurement_theta_max      25.000
_cell_measurement_theta_min      3.995
_cell_volume                     5096.3(18)
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      153(2)
_diffrn_measured_fraction_theta_full 0.995
_diffrn_measured_fraction_theta_max 0.995
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0751
_diffrn_reflns_av_sigmaI/netI    0.0404
_diffrn_reflns_limit_h_max       17
_diffrn_reflns_limit_h_min       -17
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_l_max       29
_diffrn_reflns_limit_l_min       -29
_diffrn_reflns_number            36359
_diffrn_reflns_theta_full        25.00
_diffrn_reflns_theta_max         25.00
_diffrn_reflns_theta_min         3.07
_diffrn_source                   'fine-focus sealed tube'
_exptl_absorpt_coefficient_mu    1.487
_exptl_absorpt_correction_T_max  0.765
_exptl_absorpt_correction_T_min  0.686
_exptl_absorpt_correction_type   multi-scan
_exptl_crystal_colour            red
_exptl_crystal_density_diffrn    1.392
_exptl_crystal_description       needle
_exptl_crystal_F_000             2208
_exptl_crystal_size_max          .26
_exptl_crystal_size_mid          .22
_exptl_crystal_size_min          .18
_refine_diff_density_max         0.821
_refine_diff_density_min         -0.524
_refine_diff_density_rms         0.067
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.069
_refine_ls_hydrogen_treatment    riding
_refine_ls_matrix_type           full
_refine_ls_number_parameters     282
_refine_ls_number_reflns         4464
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.069
_refine_ls_R_factor_all          0.0793
_refine_ls_R_factor_gt           0.0541
_refine_ls_shift/su_max          0.021
_refine_ls_shift/su_mean         0.008
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0777P)^2^+2.7660P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1391
_refine_ls_wR_factor_ref         0.1564
_reflns_number_gt                3145
_reflns_number_total             4464
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ic300900m_si_002_1.cif
_cod_data_source_block           1
_cod_original_cell_volume        5096.2(17)
_cod_database_code               4330045