Modification of Sn/S cages with bis-functionalized ferrocenyl units.
You, Zhiliang; Fenske, Dieter; Dehnen, Stefanie; Dalton transactions (Cambridge, England : 2003) 42 (2013) 8179–8182; doi:10.1039/c3dt50386k

data_7021432
_publ_section_title
;
 Modification of Sn/S cages with bis-functionalized ferrocenyl units.
;
_journal_issue                   23
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              8179
_journal_page_last               8182
_journal_paper_doi               10.1039/c3dt50386k
_journal_volume                  42
_journal_year                    2013
_chemical_formula_moiety         'C48 H64 Fe2 N8 O4 S6 Sn4, 5(C H2 Cl2)'
_chemical_formula_sum            'C53 H74 Cl10 Fe2 N8 O4 S6 Sn4'
_chemical_formula_weight         2020.52
_chemical_name_systematic
;
?
;
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2ybc'
_symmetry_space_group_name_H-M   'P 1 21/c 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
_cell_angle_beta                 111.58
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   15.731
_cell_length_b                   24.753
_cell_length_c                   21.079
_cell_measurement_reflns_used    37397
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      53.6
_cell_measurement_theta_min      2.7
_cell_volume                     7632.604
_computing_cell_refinement       'XAREA 1.54'
_computing_data_collection       'XAREA 1.54'
_computing_data_reduction        'STOE X-RED'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 2008)'
_computing_structure_solution    Sir-2004
_diffrn_ambient_temperature      100(2)
_diffrn_detector_area_resol_mean 6.67
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 0.992
_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  0.1320
_diffrn_reflns_av_sigmaI/netI    0.1400
_diffrn_reflns_limit_h_max       18
_diffrn_reflns_limit_h_min       -19
_diffrn_reflns_limit_k_max       31
_diffrn_reflns_limit_k_min       0
_diffrn_reflns_limit_l_max       26
_diffrn_reflns_limit_l_min       0
_diffrn_reflns_number            75937
_diffrn_reflns_theta_full        25.00
_diffrn_reflns_theta_max         26.77
_diffrn_reflns_theta_min         1.33
_exptl_absorpt_coefficient_mu    2.219
_exptl_absorpt_correction_T_max  0.8425
_exptl_absorpt_correction_T_min  0.7042
_exptl_absorpt_correction_type   numerical
_exptl_absorpt_process_details   'Stoe, X-area ver. 1.54'
_exptl_crystal_colour            orange
_exptl_crystal_density_diffrn    1.758
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             3992
_exptl_crystal_size_max          0.17
_exptl_crystal_size_mid          0.09
_exptl_crystal_size_min          0.08
_refine_diff_density_max         1.454
_refine_diff_density_min         -1.231
_refine_diff_density_rms         0.144
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.816
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     798
_refine_ls_number_reflns         16134
_refine_ls_number_restraints     7
_refine_ls_restrained_S_all      0.825
_refine_ls_R_factor_all          0.0901
_refine_ls_R_factor_gt           0.0431
_refine_ls_shift/su_max          0.022
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0400P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1017
_refine_ls_wR_factor_ref         0.1058
_reflns_number_gt                7783
_reflns_number_total             16134
_reflns_threshold_expression     >2\s(I)
_cod_data_source_file            c3dt50386k.txt
_cod_data_source_block           2
_cod_original_cell_volume        7632.5
_cod_original_sg_symbol_H-M      P2(1)/c
_cod_database_code               7021432