Synthesis and reactivity of ferrocenyl functionalized Sn/S cages
Pöhlker, Christopher; Schellenberg, Inga; Pöttgen, Rainer; Dehnen, Stefanie; Chemical Communications 46 (2010) 2605–; doi:10.1039/b923871a

data_7105396
_publ_section_title
;
 Synthesis and reactivity of ferrocenyl functionalized Sn/S cages
;
_journal_issue                   15
_journal_name_full               'Chemical Communications'
_journal_page_first              2605
_journal_paper_doi               10.1039/b923871a
_journal_volume                  46
_journal_year                    2010
_chemical_formula_moiety         'C40 H36 Fe4 S6 Sn4'
_chemical_formula_sum            'C40 H36 Fe4 S6 Sn4'
_chemical_formula_weight         1407.21
_space_group_IT_number           114
_symmetry_cell_setting           tetragonal
_symmetry_space_group_name_Hall  'P -4 2n'
_symmetry_space_group_name_H-M   'P -4 21 c'
_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                 90.00
_cell_angle_gamma                90.00
_cell_formula_units_Z            2
_cell_length_a                   13.967(3)
_cell_length_b                   13.967(3)
_cell_length_c                   11.064(2)
_cell_measurement_reflns_used    25222
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      54.12
_cell_measurement_theta_min      9.83
_cell_volume                     2158.3(8)
_computing_cell_refinement       'XAREA 1.38 (Stoe 2006)'
_computing_data_collection       'XAREA 1.38 (Stoe 2006)'
_computing_data_reduction        'XAREA 1.38 (Stoe 2006)'
_computing_molecular_graphics
'DIAMOND 3.0 (Brandenburg & Putz, 2005) SHELXTL-NT V5.1, Bruker AXS 1999'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      100(2)
_diffrn_measured_fraction_theta_full 0.983
_diffrn_measured_fraction_theta_max 0.983
_diffrn_measurement_device_type  IPDS2
_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  0.0222
_diffrn_reflns_av_sigmaI/netI    0.0146
_diffrn_reflns_limit_h_max       9
_diffrn_reflns_limit_h_min       -17
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_k_min       -17
_diffrn_reflns_limit_l_max       13
_diffrn_reflns_limit_l_min       -13
_diffrn_reflns_number            8638
_diffrn_reflns_theta_full        26.77
_diffrn_reflns_theta_max         26.77
_diffrn_reflns_theta_min         4.92
_exptl_absorpt_coefficient_mu    3.899
_exptl_absorpt_correction_T_max  0.281
_exptl_absorpt_correction_T_min  0.235
_exptl_absorpt_correction_type   psi-scan
_exptl_absorpt_process_details   'XPREP in SHELXTL (Bruker, 1997)'
_exptl_crystal_colour            orange
_exptl_crystal_density_diffrn    2.165
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       rod
_exptl_crystal_F_000             1352
_exptl_crystal_size_max          0.19
_exptl_crystal_size_mid          0.15
_exptl_crystal_size_min          0.12
_refine_diff_density_max         0.25
_refine_diff_density_min         -0.66
_refine_diff_density_rms         0.07
_refine_ls_abs_structure_details 'Flack H D (1983), Acta Cryst. A39, 876-881'
_refine_ls_abs_structure_Flack   0.00(2)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.002
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     123
_refine_ls_number_reflns         2256
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.002
_refine_ls_R_factor_all          0.0162
_refine_ls_R_factor_gt           0.0157
_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^)+(0.0300P)^2^+1.3140P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0429
_refine_ls_wR_factor_ref         0.0431
_reflns_number_gt                2228
_reflns_number_total             2256
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            b923871a.txt
_cod_data_source_block           3abs
_cod_database_code               7105396