Directed Formation of a Ferrocenyl-Decorated Organotin Sulfide Complex and Its Controlled Degradation
Zhiliang You; Stefanie Dehnen; Inorganic Chemistry 52 (2013) 12332–12334; doi:10.1021/ic4022992

data_4336672
_publ_contact_author
;
Dehnen, Stefanie

Fachbereich Chemie der Philipps-Universitaet
Hans-Meerwein-Str.
D-35043 Marburg, Germany
;
_publ_contact_author_email       dehnen@chemie.uni-marburg.de
_publ_contact_author_fax         +6421-2825653
_publ_contact_author_phone       +6421-2825751
_publ_section_title
;
 Directed Formation of a Ferrocenyl-Decorated Organotin Sulfide Complex
 and Its Controlled Degradation
;
_journal_name_full               'Inorganic Chemistry'
_journal_page_first              12332
_journal_page_last               12334
_journal_paper_doi               10.1021/ic4022992
_journal_volume                  52
_journal_year                    2013
_chemical_formula_moiety         '2(C36 H46 Cl4 Fe2 N4 S1 Sn2), 3(C1 H1 Cl3)'
_chemical_formula_sum            'C37.5 H47.5 Cl8.5 Fe2 N4 S Sn2'
_chemical_formula_weight         1236.76
_chemical_name_systematic
;
 ?
;
_space_group_IT_number           4
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  'P 2yb'
_symmetry_space_group_name_H-M   'P 1 21 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(0)
_cell_angle_beta                 115.99(1)
_cell_angle_gamma                90.00(0)
_cell_formula_units_Z            4
_cell_length_a                   16.402(10)
_cell_length_b                   17.897(1)
_cell_length_c                   17.528(14)
_cell_measurement_reflns_used    22730
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      26.75
_cell_measurement_theta_min      1.4
_cell_volume                     4625(5)
_computing_cell_refinement       'Stoe X-Area'
_computing_data_collection       'Stoe X-Area'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 2008)'
_computing_structure_solution    Sir-2004
_diffrn_ambient_temperature      100(2)
_diffrn_measured_fraction_theta_full 0.828
_diffrn_measured_fraction_theta_max 0.828
_diffrn_measurement_device_type  'STOE IPDS 2'
_diffrn_measurement_method       'rotation method'
_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  0.1103
_diffrn_reflns_av_sigmaI/netI    0.1871
_diffrn_reflns_limit_h_max       20
_diffrn_reflns_limit_h_min       -20
_diffrn_reflns_limit_k_max       22
_diffrn_reflns_limit_k_min       -20
_diffrn_reflns_limit_l_max       20
_diffrn_reflns_limit_l_min       -22
_diffrn_reflns_number            24319
_diffrn_reflns_theta_full        25.00
_diffrn_reflns_theta_max         26.75
_diffrn_reflns_theta_min         1.38
_exptl_absorpt_coefficient_mu    2.252
_exptl_absorpt_correction_T_max  0.8230
_exptl_absorpt_correction_T_min  0.7146
_exptl_absorpt_correction_type   gaussian
_exptl_absorpt_process_details   'Stoe, X-area ver. 1.54'
_exptl_crystal_colour            orange-red
_exptl_crystal_density_diffrn    1.776
_exptl_crystal_description       block
_exptl_crystal_F_000             2452
_exptl_crystal_size_max          0.16
_exptl_crystal_size_mid          0.16
_exptl_crystal_size_min          0.09
_refine_diff_density_max         1.302
_refine_diff_density_min         -1.328
_refine_diff_density_rms         0.208
_refine_ls_abs_structure_details 'Flack H D (1983), Acta Cryst. A39, 876-881'
_refine_ls_abs_structure_Flack   0.11(5)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.900
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     967
_refine_ls_number_reflns         14387
_refine_ls_number_restraints     402
_refine_ls_restrained_S_all      0.889
_refine_ls_R_factor_all          0.1341
_refine_ls_R_factor_gt           0.0821
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.001
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0811P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1871
_refine_ls_wR_factor_ref         0.2039
_reflns_number_gt                7528
_reflns_number_total             14387
_reflns_threshold_expression     >2\s(I)
_cod_data_source_file            ic4022992_si_005.cif
_cod_data_source_block           2a
_cod_original_cell_volume        4625.0(5)
_cod_database_code               4336672