Bis[dicarbonyl(η^5^-cyclopentadienyl)ferrio](<i>N,N</i>-diisobutyldithiocarbamato)tin(II)
Chen, Bao-Hua; Li, Yi-Zhi; Ma, Yong-Xiang; Wu, Xiao-Li; Li, Ping-Ren; Acta Crystallographica Section E 59 (2003) m223–m224; doi:10.1107/S160053680300713X

data_2202211
_publ_section_title
Bis[dicarbonyl(\h^5^-cyclopentadienyl)ferrio](<i>N,N</i>-diisobutyldithiocarbamato)tin(II)
_journal_issue                   5
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              m223
_journal_page_last               m224
_journal_paper_doi               10.1107/S160053680300713X
_journal_volume                  59
_journal_year                    2003
_chemical_formula_iupac          '[Sn Fe2 (C5 H5)2 (C9 H18 N1 S2)2 (C1 O1)4]'
_chemical_formula_moiety         'C32 H46 Fe2 N2 O4 S4 Sn'
_chemical_formula_sum            'C32 H46 Fe2 N2 O4 S4 Sn'
_chemical_formula_weight         881.34
_chemical_name_systematic
;
Bis[dicarbonyl(\h^5^-cyclopentadienyl)ferrio](N,N-
diisobutyldithiocarbamato)tin(II)
;
_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
_cell_angle_alpha                90.00
_cell_angle_beta                 112.17(3)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   21.800(4)
_cell_length_b                   11.587(2)
_cell_length_c                   16.886(3)
_cell_measurement_reflns_used    25
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      17.54
_cell_measurement_theta_min      2.01
_cell_volume                     3950.0(15)
_computing_cell_refinement       XSCANS
_computing_data_collection       'XSCANS (Bruker, 2000)'
_computing_data_reduction        'SHELXTL (Bruker, 2000)'
_computing_molecular_graphics    SHELXTL
_computing_publication_material  SHELXTL
_computing_structure_refinement  SHELXTL
_computing_structure_solution    SHELXTL
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 1.000
_diffrn_measurement_device_type  'Bruker P4'
_diffrn_measurement_method       \w
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0630
_diffrn_reflns_av_sigmaI/netI    0.0836
_diffrn_reflns_limit_h_max       24
_diffrn_reflns_limit_h_min       -25
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_k_min       0
_diffrn_reflns_limit_l_max       20
_diffrn_reflns_limit_l_min       0
_diffrn_reflns_number            6972
_diffrn_reflns_theta_full        25.00
_diffrn_reflns_theta_max         25.00
_diffrn_reflns_theta_min         2.02
_diffrn_standards_decay_%        0
_diffrn_standards_interval_count 97
_diffrn_standards_interval_time  25
_diffrn_standards_number         3
_exptl_absorpt_coefficient_mu    1.598
_exptl_absorpt_correction_T_max  0.72
_exptl_absorpt_correction_T_min  0.69
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(SADABS; Bruker, 2000)'
_exptl_crystal_colour            black
_exptl_crystal_density_diffrn    1.482
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       Block
_exptl_crystal_F_000             1800
_exptl_crystal_size_max          0.3
_exptl_crystal_size_mid          0.2
_exptl_crystal_size_min          0.2
_refine_diff_density_max         0.778
_refine_diff_density_min         -0.959
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.052
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     208
_refine_ls_number_reflns         3488
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.052
_refine_ls_R_factor_all          0.0986
_refine_ls_R_factor_gt           0.0537
_refine_ls_shift/su_max          <0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w = 1/[\s^2^(Fo^2^)+(0.07P)^2^+1.66P] where P = (Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1428
_refine_ls_wR_factor_ref         0.1533
_reflns_number_gt                2132
_reflns_number_total             3488
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            wn6146.cif
_cod_data_source_block           I
_cod_original_sg_symbol_H-M      'C 2/c'
_cod_database_code               2202211
_cod_database_fobs_code          2202211