Ferrocenyl-Functionalized Sn/Se and Sn/Te Complexes: Synthesis, Reactivity, Optical, and Electronic Properties.
You, Zhiliang; Bergunde, Jakob; Gerke, Birgit; Pöttgen, Rainer; Dehnen, Stefanie; Inorganic chemistry  (2014) 141114120738008–; doi:10.1021/ic502026g

data_4341583
_publ_section_title
;
 Ferrocenyl-Functionalized Sn/Se and Sn/Te Complexes: Synthesis,
 Reactivity, Optical, and Electronic Properties.
;
_journal_name_full               'Inorganic chemistry'
_journal_page_first              141114120738008
_journal_paper_doi               10.1021/ic502026g
_journal_year                    2014
_chemical_formula_moiety
'C128 H108 Cu6 Fe2 P6 S2.75 Se3.25 Sn2, 1.5(C4 H8 O1), 1.5(C O)'
_chemical_formula_sum            'C136 H120 Cu6 Fe2 O4 P6 S2.75 Se3.25 Sn2'
_chemical_formula_weight         3079.24
_chemical_name_systematic
;
 ?
;
_space_group_crystal_system      monoclinic
_space_group_IT_number           15
_space_group_name_Hall           '-C 2yc'
_space_group_name_H-M_alt        'C 1 2/c 1'
_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
_audit_creation_method           SHELXL-2013
_cell_angle_alpha                90
_cell_angle_beta                 92.5440(10)
_cell_angle_gamma                90
_cell_formula_units_Z            8
_cell_length_a                   42.3467(11)
_cell_length_b                   14.5072(4)
_cell_length_c                   42.7189(11)
_cell_measurement_reflns_used    9251
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      25.2966
_cell_measurement_theta_min      2.4338
_cell_volume                     26217.7(12)
_computing_cell_refinement       'SAINT V8.34A (Bruker AXS Inc., 2013)'
_computing_data_collection       'Bruker Instrument Service v3.0.31'
_computing_data_reduction        'SAINT V8.34A (Bruker AXS Inc., 2013)'
_computing_structure_refinement  'SHELXL-2013 (Sheldrick, 2013)'
_computing_structure_solution    'Sir 2004'
_diffrn_ambient_temperature      100(2)
_diffrn_detector_area_resol_mean 10.4167
_diffrn_measured_fraction_theta_full 0.996
_diffrn_measured_fraction_theta_max 0.996
_diffrn_measurement_device_type  Bruker-AXS
_diffrn_measurement_method       /w
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0739
_diffrn_reflns_av_unetI/netI     0.0605
_diffrn_reflns_Laue_measured_fraction_full 0.996
_diffrn_reflns_Laue_measured_fraction_max 0.996
_diffrn_reflns_limit_h_max       50
_diffrn_reflns_limit_h_min       -50
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_k_min       -17
_diffrn_reflns_limit_l_max       43
_diffrn_reflns_limit_l_min       -50
_diffrn_reflns_number            173710
_diffrn_reflns_point_group_measured_fraction_full 0.996
_diffrn_reflns_point_group_measured_fraction_max 0.996
_diffrn_reflns_theta_full        25.000
_diffrn_reflns_theta_max         24.999
_diffrn_reflns_theta_min         2.401
_diffrn_source                   'fine-focus sealed tube'
_exptl_absorpt_coefficient_mu    2.611
_exptl_absorpt_correction_T_max  0.685
_exptl_absorpt_correction_T_min  0.650
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'SADABS V2012/1 (Bruker AXS Inc.)'
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.560
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             12308
_exptl_crystal_size_max          0.161
_exptl_crystal_size_mid          0.161
_exptl_crystal_size_min          0.145
_refine_diff_density_max         1.764
_refine_diff_density_min         -1.169
_refine_diff_density_rms         0.143
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.078
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     1564
_refine_ls_number_reflns         22998
_refine_ls_number_restraints     413
_refine_ls_restrained_S_all      1.092
_refine_ls_R_factor_all          0.1100
_refine_ls_R_factor_gt           0.0624
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.1013P)^2^+104.9439P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1713
_refine_ls_wR_factor_ref         0.1878
_reflns_Friedel_coverage         0.000
_reflns_number_gt                15174
_reflns_number_total             22998
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            ic502026g_si_004.cif
_cod_data_source_block           3
_cod_database_code               4341583
_shelx_estimated_absorpt_t_min   0.679
_shelx_estimated_absorpt_t_max   0.703
_shelxl_version_number           2013-4
_shelx_res_checksum              32387
_shelx_hkl_checksum              81562