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_4330047
_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 Pd S2'
_chemical_formula_sum            'C24 H25 Fe N3 Pd S2'
_chemical_formula_weight         581.84
_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                 95.75(3)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   13.696(3)
_cell_length_b                   14.344(3)
_cell_length_c                   13.845(3)
_cell_measurement_reflns_used    4762
_cell_measurement_temperature    153(2)
_cell_measurement_theta_max      25.000
_cell_measurement_theta_min      3.989
_cell_volume                     2706.2(10)
_computing_cell_refinement       PROCESS-AUTO
_computing_data_collection       'Rigaku IP'
_computing_data_reduction        PROCESS-AUTO
_computing_molecular_graphics
;
PLATON (Spek, 2003), ORTEPIII (Burnett & Johnson, 1996) and
ORTEP-3 for
Windows (Farrugia, 1997)
;
_computing_publication_material  'publCIF Westrip, S. P. (2008)'
_computing_structure_refinement  'SHELXL97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS97 (Sheldrick, 1997)'
_diffrn_ambient_temperature      153(2)
_diffrn_measured_fraction_theta_full 0.989
_diffrn_measured_fraction_theta_max 0.989
_diffrn_measurement_device_type  'Rigaku ip'
_diffrn_measurement_method       '\f and \w'
_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  0.0900
_diffrn_reflns_av_sigmaI/netI    0.0801
_diffrn_reflns_limit_h_max       16
_diffrn_reflns_limit_h_min       -16
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_l_max       16
_diffrn_reflns_limit_l_min       -16
_diffrn_reflns_number            18681
_diffrn_reflns_theta_full        25.00
_diffrn_reflns_theta_max         25.00
_diffrn_reflns_theta_min         2.99
_diffrn_standards_interval_time  60
_diffrn_standards_number         6019
_exptl_absorpt_coefficient_mu    1.369
_exptl_absorpt_correction_T_max  0.803
_exptl_absorpt_correction_T_min  0.744
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(SADABS; Sheldrick, 1998)'
_exptl_crystal_colour            red
_exptl_crystal_density_diffrn    1.428
_exptl_crystal_density_meas      ?
_exptl_crystal_description       block
_exptl_crystal_F_000             1176
_exptl_crystal_size_max          0.24
_exptl_crystal_size_mid          0.18
_exptl_crystal_size_min          0.16
_refine_diff_density_max         0.659
_refine_diff_density_min         -0.512
_refine_diff_density_rms         0.108
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.028
_refine_ls_hydrogen_treatment    riding
_refine_ls_matrix_type           full
_refine_ls_number_parameters     357
_refine_ls_number_reflns         4710
_refine_ls_number_restraints     29
_refine_ls_restrained_S_all      1.030
_refine_ls_R_factor_all          0.1093
_refine_ls_R_factor_gt           0.0615
_refine_ls_shift/su_max          0.015
_refine_ls_shift/su_mean         0.002
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0872P)^2^+2.0528P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1503
_refine_ls_wR_factor_ref         0.1743
_reflns_number_gt                2947
_reflns_number_total             4710
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ic300900m_si_002_3.cif
_cod_data_source_block           4
_cod_depositor_comments
;
The following automatic conversions were performed:

'_exptl_crystal_density_meas' value 'none' was changed to '?' - the
value is perceived as not measured.

Automatic conversion script
Id: cif_fix_values 3008 2015-01-20 13:52:24Z robertas 
;
_cod_original_cell_volume        2706.3(9)
_cod_database_code               4330047