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_7105395
_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         'C36 H45 Fe3 Na3 O5 S6 Sn3'
_chemical_formula_sum            'C36 H45 Fe3 Na3 O5 S6 Sn3'
_chemical_formula_weight         1342.67
_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                79.70(3)
_cell_angle_beta                 81.30(3)
_cell_angle_gamma                81.10(3)
_cell_formula_units_Z            4
_cell_length_a                   12.830(3)
_cell_length_b                   18.538(4)
_cell_length_c                   20.011(4)
_cell_measurement_reflns_used    27921
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      54.46
_cell_measurement_theta_min      2.79
_cell_volume                     4588.8(18)
_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 0.927
_diffrn_measured_fraction_theta_max 0.926
_diffrn_measurement_device_type  IPDSII
_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  0.0357
_diffrn_reflns_av_sigmaI/netI    0.0550
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_k_max       22
_diffrn_reflns_limit_k_min       -22
_diffrn_reflns_limit_l_max       24
_diffrn_reflns_limit_l_min       -24
_diffrn_reflns_number            30816
_diffrn_reflns_theta_full        25.00
_diffrn_reflns_theta_max         26.00
_diffrn_reflns_theta_min         1.41
_exptl_absorpt_coefficient_mu    2.872
_exptl_absorpt_correction_T_max  0.319
_exptl_absorpt_correction_T_min  0.187
_exptl_absorpt_correction_type   psi-scan
_exptl_absorpt_process_details   'XPREP in SHELXTL (Bruker, 1997)'
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.943
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       rhombouses
_exptl_crystal_F_000             2632
_exptl_crystal_size_max          0.32
_exptl_crystal_size_mid          0.28
_exptl_crystal_size_min          0.22
_refine_diff_density_max         3.03
_refine_diff_density_min         -2.02
_refine_diff_density_rms         0.14
_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     1016
_refine_ls_number_reflns         16699
_refine_ls_number_restraints     549
_refine_ls_restrained_S_all      0.991
_refine_ls_R_factor_all          0.0655
_refine_ls_R_factor_gt           0.0458
_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^)+(0.0662P)^2^] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1067
_refine_ls_wR_factor_ref         0.1116
_reflns_number_gt                12539
_reflns_number_total             16699
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            b923871a.txt
_cod_data_source_block           2
_cod_depositor_comments
;

2024-03-12
Z value and formula fixed to values more according to usual
chemical conventions.                 miguel
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_cod_original_formula_sum            'C72 H90 Fe6 Na6 O10 S12 Sn6'
_cod_original_formula_weight         2685.34
_cod_original_formula_moiety         'C72 H90 FE6 NA6 O10 S12 SN6'
_cod_original_formula_units_Z            2
_cod_original_cell_volume        4588.8(17)
_cod_database_code               7105395