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_4341582
_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         'C60 H54 Fe6 Sn3 Te2'
_chemical_formula_sum            'C60 H54 Fe6 Sn3 Te2'
_chemical_formula_weight         1721.40
_chemical_name_systematic
;
 ?
;
_space_group_IT_number           2
_symmetry_cell_setting           triclinic
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                105.6830(10)
_cell_angle_beta                 95.6560(10)
_cell_angle_gamma                102.2110(10)
_cell_formula_units_Z            2
_cell_length_a                   12.5690(4)
_cell_length_b                   12.8600(4)
_cell_length_c                   17.9930(6)
_cell_measurement_reflns_used    9784
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      28.3477
_cell_measurement_theta_min      2.3489
_cell_volume                     2698.98(15)
_computing_cell_refinement       'APEX2 v2013.4-0 (Bruker AXS)'
_computing_data_collection       'Bruker Instrument Service v3.0.28'
_computing_data_reduction        'SAINT V8.30C (Bruker AXS Inc., 2013)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 2008)'
_computing_structure_solution    'Sir 2004'
_diffrn_ambient_temperature      100(2)
_diffrn_detector_area_resol_mean 10.4167
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measurement_device_type  Bruker-AXS
_diffrn_measurement_method       /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  0.0293
_diffrn_reflns_av_sigmaI/netI    0.0212
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_l_max       21
_diffrn_reflns_limit_l_min       -21
_diffrn_reflns_number            45121
_diffrn_reflns_theta_full        25.00
_diffrn_reflns_theta_max         25.00
_diffrn_reflns_theta_min         2.22
_exptl_absorpt_coefficient_mu    4.025
_exptl_absorpt_correction_T_max  0.8888
_exptl_absorpt_correction_T_min  0.4209
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'SADABS V2012/1 (Bruker AXS Inc.)'
_exptl_crystal_colour            orange-red
_exptl_crystal_density_diffrn    2.118
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             1648
_exptl_crystal_size_max          0.26
_exptl_crystal_size_mid          0.14
_exptl_crystal_size_min          0.03
_refine_diff_density_max         3.487
_refine_diff_density_min         -0.778
_refine_diff_density_rms         0.113
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.042
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     640
_refine_ls_number_reflns         9483
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.042
_refine_ls_R_factor_all          0.0275
_refine_ls_R_factor_gt           0.0237
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0305P)^2^+7.7823P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0591
_refine_ls_wR_factor_ref         0.0608
_reflns_number_gt                8678
_reflns_number_total             9483
_reflns_threshold_expression     >2\s(I)
_cod_data_source_file            ic502026g_si_003.cif
_cod_data_source_block           2
_cod_database_code               4341582